 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:27:56
 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      0.3041: real time      0.3062
 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      0.0020: real time      0.0020


--------------------------------------- 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      1.2610: real time      1.2771
    SETDIJ:  cpu time      1.2509: real time      1.2563
    TRIAL :  cpu time    182.5629: real time    184.1174
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1508: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time    185.2294: real time    186.8584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280857E+02  (-0.1551419E+00)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.2083783 magnetization      -0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.55017033
  -exchange      EXHF   =        33.26204166
  -V(xc)+E(xc)   XCENC  =       -83.63773254
  PAW double counting   =       430.05631929     -329.12043801
  entropy T*S    EENTRO =         0.01262299
  eigenvalues    EBANDS =       -34.02926214
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.80857113 eV

  energy without entropy =      -12.82119412  energy(sigma->0) =      -12.81277879
  exchange ACFDT corr.  =         0.00238984  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7284
    SETDIJ:  cpu time      1.2321: real time      1.2372
    TRIAL :  cpu time    177.9130: real time    179.3496
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1496: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time    180.0199: real time    181.4688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432854E+00  (-0.1930451E+00)
 number of electron      15.0000000 magnetization       0.0000002
 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   =      -703.93356961
  -exchange      EXHF   =        33.26717358
  -V(xc)+E(xc)   XCENC  =       -83.61245599
  PAW double counting   =       634.94665414     -533.99191508
  entropy T*S    EENTRO =         0.01364760
  eigenvalues    EBANDS =       -34.83919576
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.95185657 eV

  energy without entropy =      -12.96550417  energy(sigma->0) =      -12.95640577
  exchange ACFDT corr.  =         0.00254977  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7279
    SETDIJ:  cpu time      1.2409: real time      1.2464
    TRIAL :  cpu time    178.2177: real time    179.6584
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1500: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time    180.3335: real time    181.7864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1734202E+00  (-0.1738557E+00)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.1520153 magnetization      -0.0000202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.63907562
  -exchange      EXHF   =        33.27845339
  -V(xc)+E(xc)   XCENC  =       -83.57821710
  PAW double counting   =      1237.36625847    -1136.38804103
  entropy T*S    EENTRO =         0.01461883
  eigenvalues    EBANDS =       -35.37713162
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.12527676 eV

  energy without entropy =      -13.13989559  energy(sigma->0) =      -13.13014970
  exchange ACFDT corr.  =         0.00318198  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7280
    SETDIJ:  cpu time      1.2420: real time      1.2475
    TRIAL :  cpu time    177.5142: real time    178.9897
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1496: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    179.6308: real time    181.1186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554781E+00  (-0.1442642E+00)
 number of electron      15.0000000 magnetization      -0.0000053
 augmentation part       -0.1259161 magnetization      -0.0000242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.68696132
  -exchange      EXHF   =        33.29315226
  -V(xc)+E(xc)   XCENC  =       -83.54720398
  PAW double counting   =      2630.96373867    -2529.96660892
  entropy T*S    EENTRO =         0.01535303
  eigenvalues    EBANDS =       -35.55031959
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.28075489 eV

  energy without entropy =      -13.29610792  energy(sigma->0) =      -13.28587257
  exchange ACFDT corr.  =         0.00372625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7285
    SETDIJ:  cpu time      1.2278: real time      1.2330
    TRIAL :  cpu time    178.0992: real time    179.5731
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1496: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time    180.2015: real time    181.6877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1304608E+00  (-0.1197122E+00)
 number of electron      15.0000000 magnetization      -0.0000107
 augmentation part       -0.1032951 magnetization      -0.0000267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.78993914
  -exchange      EXHF   =        33.30650621
  -V(xc)+E(xc)   XCENC  =       -83.52664287
  PAW double counting   =      5276.63065873    -5175.62373599
  entropy T*S    EENTRO =         0.01572093
  eigenvalues    EBANDS =       -35.62224478
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.41121564 eV

  energy without entropy =      -13.42693657  energy(sigma->0) =      -13.41645595
  exchange ACFDT corr.  =         0.00415053  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7283
    SETDIJ:  cpu time      1.2309: real time      1.2365
    TRIAL :  cpu time    178.0938: real time    179.5347
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1502: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time    180.2005: real time    181.6538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089464E+00  (-0.9771842E-01)
 number of electron      15.0000000 magnetization      -0.0000165
 augmentation part       -0.0837411 magnetization      -0.0000254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.88371109
  -exchange      EXHF   =        33.31501476
  -V(xc)+E(xc)   XCENC  =       -83.51801303
  PAW double counting   =      9561.41154608    -9460.40444186
  entropy T*S    EENTRO =         0.01568827
  eigenvalues    EBANDS =       -35.65510693
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.52016200 eV

  energy without entropy =      -13.53585027  energy(sigma->0) =      -13.52539142
  exchange ACFDT corr.  =         0.00434142  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7286
    SETDIJ:  cpu time      1.2350: real time      1.2402
    TRIAL :  cpu time    178.2157: real time    179.6596
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1501: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time    180.3264: real time    181.7824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8835367E-01  (-0.7576935E-01)
 number of electron      15.0000000 magnetization      -0.0000222
 augmentation part       -0.0664467 magnetization      -0.0000208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.99273801
  -exchange      EXHF   =        33.31772877
  -V(xc)+E(xc)   XCENC  =       -83.51840112
  PAW double counting   =     15754.02602366   -15653.02579009
  entropy T*S    EENTRO =         0.01532583
  eigenvalues    EBANDS =       -35.62985630
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60851566 eV

  energy without entropy =      -13.62384149  energy(sigma->0) =      -13.61362427
  exchange ACFDT corr.  =         0.00430827  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2323: real time      1.2375
    TRIAL :  cpu time    178.9295: real time    180.3753
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1495: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time    181.0367: real time    182.4950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6759734E-01  (-0.5522581E-01)
 number of electron      15.0000000 magnetization      -0.0000275
 augmentation part       -0.0508582 magnetization      -0.0000151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.06716515
  -exchange      EXHF   =        33.31599817
  -V(xc)+E(xc)   XCENC  =       -83.52309508
  PAW double counting   =     24028.15816813   -23927.16782452
  entropy T*S    EENTRO =         0.01475873
  eigenvalues    EBANDS =       -35.60634954
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.67611300 eV

  energy without entropy =      -13.69087173  energy(sigma->0) =      -13.68103258
  exchange ACFDT corr.  =         0.00410650  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7277
    SETDIJ:  cpu time      1.2296: real time      1.2347
    TRIAL :  cpu time    178.2124: real time    179.6404
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1502: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time    180.3170: real time    181.7568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4857210E-01  (-0.3782719E-01)
 number of electron      15.0000000 magnetization      -0.0000322
 augmentation part       -0.0369817 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.07415555
  -exchange      EXHF   =        33.31244709
  -V(xc)+E(xc)   XCENC  =       -83.52786488
  PAW double counting   =     34414.89642081   -34313.91530795
  entropy T*S    EENTRO =         0.01411626
  eigenvalues    EBANDS =       -35.62981251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.72468510 eV

  energy without entropy =      -13.73880136  energy(sigma->0) =      -13.72939052
  exchange ACFDT corr.  =         0.00381034  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2311: real time      1.2362
    TRIAL :  cpu time    178.2810: real time    179.7046
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1500: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time    180.3869: real time    181.8226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3273322E-01  (-0.2391922E-01)
 number of electron      15.0000000 magnetization      -0.0000358
 augmentation part       -0.0252729 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.06122230
  -exchange      EXHF   =        33.30945190
  -V(xc)+E(xc)   XCENC  =       -83.53052100
  PAW double counting   =     46576.71357140   -46475.73946292
  entropy T*S    EENTRO =         0.01349678
  eigenvalues    EBANDS =       -35.66218082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75741832 eV

  energy without entropy =      -13.77091510  energy(sigma->0) =      -13.76191724
  exchange ACFDT corr.  =         0.00349152  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7281
    SETDIJ:  cpu time      1.2297: real time      1.2352
    TRIAL :  cpu time    178.4187: real time    179.8428
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.1512: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    180.5249: real time    181.9611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2027058E-01  (-0.1366948E-01)
 number of electron      15.0000000 magnetization      -0.0000384
 augmentation part       -0.0161172 magnetization      -0.0000078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.07546067
  -exchange      EXHF   =        33.30791225
  -V(xc)+E(xc)   XCENC  =       -83.53117693
  PAW double counting   =     59557.88342175   -59456.91403463
  entropy T*S    EENTRO =         0.01295247
  eigenvalues    EBANDS =       -35.66067661
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77768890 eV

  energy without entropy =      -13.79064137  energy(sigma->0) =      -13.78200639
  exchange ACFDT corr.  =         0.00319599  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2284: real time      1.2335
    TRIAL :  cpu time    177.8697: real time    179.2900
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1511: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    179.9743: real time    181.4065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128875E-01  (-0.6980712E-02)
 number of electron      15.0000000 magnetization      -0.0000398
 augmentation part       -0.0095075 magnetization      -0.0000084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.10506818
  -exchange      EXHF   =        33.30734691
  -V(xc)+E(xc)   XCENC  =       -83.53116445
  PAW double counting   =     72004.63736668   -71903.67139315
  entropy T*S    EENTRO =         0.01249937
  eigenvalues    EBANDS =       -35.63784709
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78897765 eV

  energy without entropy =      -13.80147702  energy(sigma->0) =      -13.79314411
  exchange ACFDT corr.  =         0.00294498  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7284
    SETDIJ:  cpu time      1.2278: real time      1.2329
    TRIAL :  cpu time    178.1100: real time    179.5576
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1511: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    180.2146: real time    181.6740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5587837E-02  (-0.3153949E-02)
 number of electron      15.0000000 magnetization      -0.0000402
 augmentation part       -0.0050854 magnetization      -0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12227771
  -exchange      EXHF   =        33.30698772
  -V(xc)+E(xc)   XCENC  =       -83.53154931
  PAW double counting   =     82698.99914928   -82598.03629155
  entropy T*S    EENTRO =         0.01213597
  eigenvalues    EBANDS =       -35.62191244
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79456549 eV

  energy without entropy =      -13.80670146  energy(sigma->0) =      -13.79861082
  exchange ACFDT corr.  =         0.00274218  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7281
    SETDIJ:  cpu time      1.2280: real time      1.2332
    TRIAL :  cpu time    178.1278: real time    179.5297
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1517: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time    180.2325: real time    181.6467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425910E-02  (-0.1247726E-02)
 number of electron      15.0000000 magnetization      -0.0000396
 augmentation part       -0.0023334 magnetization      -0.0000108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12396474
  -exchange      EXHF   =        33.30653366
  -V(xc)+E(xc)   XCENC  =       -83.53247496
  PAW double counting   =     90946.17223913   -90845.21202351
  entropy T*S    EENTRO =         0.01185370
  eigenvalues    EBANDS =       -35.61826611
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79699140 eV

  energy without entropy =      -13.80884510  energy(sigma->0) =      -13.80094264
  exchange ACFDT corr.  =         0.00258401  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7283
    SETDIJ:  cpu time      1.2290: real time      1.2342
    TRIAL :  cpu time    178.3277: real time    179.7778
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1517: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time    180.4339: real time    181.8960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9105715E-03  (-0.4467579E-03)
 number of electron      15.0000000 magnetization      -0.0000382
 augmentation part       -0.0007701 magnetization      -0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12148899
  -exchange      EXHF   =        33.30612277
  -V(xc)+E(xc)   XCENC  =       -83.53349409
  PAW double counting   =     96646.30664890   -96545.34872926
  entropy T*S    EENTRO =         0.01164052
  eigenvalues    EBANDS =       -35.61764417
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79790197 eV

  energy without entropy =      -13.80954249  energy(sigma->0) =      -13.80178215
  exchange ACFDT corr.  =         0.00246456  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7286
    SETDIJ:  cpu time      1.2277: real time      1.2329
    TRIAL :  cpu time    178.9646: real time    180.3756
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1509: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time    181.0690: real time    182.4919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3156533E-03  (-0.1835340E-03)
 number of electron      15.0000000 magnetization      -0.0000362
 augmentation part        0.0000000 magnetization      -0.0000125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12137447
  -exchange      EXHF   =        33.30595204
  -V(xc)+E(xc)   XCENC  =       -83.53420032
  PAW double counting   =    100107.29005656  -100006.33354954
  entropy T*S    EENTRO =         0.01148333
  eigenvalues    EBANDS =       -35.61557158
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79821763 eV

  energy without entropy =      -13.80970096  energy(sigma->0) =      -13.80204540
  exchange ACFDT corr.  =         0.00237749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7280
    SETDIJ:  cpu time      1.2314: real time      1.2365
    TRIAL :  cpu time    177.9574: real time    179.3583
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1512: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    180.0653: real time    181.4779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386493E-03  (-0.1150641E-03)
 number of electron      15.0000000 magnetization      -0.0000337
 augmentation part        0.0002773 magnetization      -0.0000132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12304853
  -exchange      EXHF   =        33.30602602
  -V(xc)+E(xc)   XCENC  =       -83.53454431
  PAW double counting   =    101886.41542314  -101785.45972813
  entropy T*S    EENTRO =         0.01136993
  eigenvalues    EBANDS =       -35.61279695
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79835628 eV

  energy without entropy =      -13.80972620  energy(sigma->0) =      -13.80214625
  exchange ACFDT corr.  =         0.00231541  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7280
    SETDIJ:  cpu time      1.2327: real time      1.2377
    TRIAL :  cpu time    177.7761: real time    179.2154
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1512: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    179.8851: real time    181.3362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9986445E-04  (-0.9450480E-04)
 number of electron      15.0000000 magnetization      -0.0000311
 augmentation part        0.0002824 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12411560
  -exchange      EXHF   =        33.30623232
  -V(xc)+E(xc)   XCENC  =       -83.53468234
  PAW double counting   =    102573.63854144  -102472.68313698
  entropy T*S    EENTRO =         0.01129005
  eigenvalues    EBANDS =       -35.61149406
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79845614 eV

  energy without entropy =      -13.80974619  energy(sigma->0) =      -13.80221949
  exchange ACFDT corr.  =         0.00227261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2394: real time      1.2445
    TRIAL :  cpu time    178.4212: real time    179.8379
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1510: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time    180.5371: real time    181.9656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8776259E-04  (-0.7926336E-04)
 number of electron      15.0000000 magnetization      -0.0000285
 augmentation part        0.0001591 magnetization      -0.0000139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12386663
  -exchange      EXHF   =        33.30647133
  -V(xc)+E(xc)   XCENC  =       -83.53475109
  PAW double counting   =    102653.73078825  -102552.77548006
  entropy T*S    EENTRO =         0.01123559
  eigenvalues    EBANDS =       -35.61182490
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79854390 eV

  energy without entropy =      -13.80977949  energy(sigma->0) =      -13.80228910
  exchange ACFDT corr.  =         0.00224424  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7282
    SETDIJ:  cpu time      1.2379: real time      1.2431
    TRIAL :  cpu time    177.8978: real time    179.3605
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1514: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time    180.0127: real time    181.4874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7530191E-04  (-0.6387086E-04)
 number of electron      15.0000000 magnetization      -0.0000260
 augmentation part       -0.0000079 magnetization      -0.0000136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12323719
  -exchange      EXHF   =        33.30669918
  -V(xc)+E(xc)   XCENC  =       -83.53480749
  PAW double counting   =    102447.58663174  -102346.63133999
  entropy T*S    EENTRO =         0.01120014
  eigenvalues    EBANDS =       -35.61263020
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79861920 eV

  energy without entropy =      -13.80981934  energy(sigma->0) =      -13.80235258
  exchange ACFDT corr.  =         0.00222655  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7284
    SETDIJ:  cpu time      1.2316: real time      1.2366
    TRIAL :  cpu time    178.6185: real time    180.0427
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1512: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time    180.7269: real time    182.1630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6134299E-04  (-0.4989703E-04)
 number of electron      15.0000000 magnetization      -0.0000236
 augmentation part       -0.0001726 magnetization      -0.0000129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12297316
  -exchange      EXHF   =        33.30690826
  -V(xc)+E(xc)   XCENC  =       -83.53485894
  PAW double counting   =    102140.49203606  -102039.53679557
  entropy T*S    EENTRO =         0.01117856
  eigenvalues    EBANDS =       -35.61302648
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79868055 eV

  energy without entropy =      -13.80985911  energy(sigma->0) =      -13.80240673
  exchange ACFDT corr.  =         0.00221671  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7282
    SETDIJ:  cpu time      1.2387: real time      1.2437
    TRIAL :  cpu time    177.4371: real time    178.8347
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1492: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time    179.5504: real time    180.9597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4827636E-04  (-0.3854163E-04)
 number of electron      15.0000000 magnetization      -0.0000215
 augmentation part       -0.0003133 magnetization      -0.0000120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12302128
  -exchange      EXHF   =        33.30710124
  -V(xc)+E(xc)   XCENC  =       -83.53490029
  PAW double counting   =    101831.79817942  -101730.84289931
  entropy T*S    EENTRO =         0.01116688
  eigenvalues    EBANDS =       -35.61319631
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79872882 eV

  energy without entropy =      -13.80989570  energy(sigma->0) =      -13.80245112
  exchange ACFDT corr.  =         0.00221239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7282
    SETDIJ:  cpu time      1.2385: real time      1.2436
    TRIAL :  cpu time    177.9015: real time    179.3149
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1483: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time    180.0139: real time    181.4391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3767050E-04  (-0.3006742E-04)
 number of electron      15.0000000 magnetization      -0.0000195
 augmentation part       -0.0004241 magnetization      -0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12303408
  -exchange      EXHF   =        33.30728086
  -V(xc)+E(xc)   XCENC  =       -83.53492924
  PAW double counting   =    101568.29510808  -101467.33981748
  entropy T*S    EENTRO =         0.01116213
  eigenvalues    EBANDS =       -35.61337067
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79876649 eV

  energy without entropy =      -13.80992862  energy(sigma->0) =      -13.80248720
  exchange ACFDT corr.  =         0.00221189  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2386: real time      1.2438
    TRIAL :  cpu time    178.5999: real time    180.0169
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1488: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time    180.7131: real time    182.1419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2962383E-04  (-0.2392783E-04)
 number of electron      15.0000000 magnetization      -0.0000178
 augmentation part       -0.0005067 magnetization      -0.0000104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12296816
  -exchange      EXHF   =        33.30744773
  -V(xc)+E(xc)   XCENC  =       -83.53494982
  PAW double counting   =    101364.52101766  -101263.56572223
  entropy T*S    EENTRO =         0.01116210
  eigenvalues    EBANDS =       -35.61361259
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79879612 eV

  energy without entropy =      -13.80995822  energy(sigma->0) =      -13.80251682
  exchange ACFDT corr.  =         0.00221391  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7284
    SETDIJ:  cpu time      1.2359: real time      1.2411
    TRIAL :  cpu time    177.6357: real time    179.0440
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1486: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time    179.7458: real time    181.1660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2373029E-04  (-0.1946966E-04)
 number of electron      15.0000000 magnetization      -0.0000162
 augmentation part       -0.0005656 magnetization      -0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12294361
  -exchange      EXHF   =        33.30760102
  -V(xc)+E(xc)   XCENC  =       -83.53496780
  PAW double counting   =    101218.24199001  -101117.28668371
  entropy T*S    EENTRO =         0.01116516
  eigenvalues    EBANDS =       -35.61380702
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79881985 eV

  energy without entropy =      -13.80998501  energy(sigma->0) =      -13.80254157
  exchange ACFDT corr.  =         0.00221756  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7280
    SETDIJ:  cpu time      1.2401: real time      1.2453
    TRIAL :  cpu time    178.4927: real time    179.9268
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1491: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time    180.6073: real time    182.0531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936243E-04  (-0.1611945E-04)
 number of electron      15.0000000 magnetization      -0.0000148
 augmentation part       -0.0006063 magnetization      -0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12298630
  -exchange      EXHF   =        33.30774002
  -V(xc)+E(xc)   XCENC  =       -83.53498682
  PAW double counting   =    101120.08123787  -101019.12592409
  entropy T*S    EENTRO =         0.01117011
  eigenvalues    EBANDS =       -35.61391421
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79883921 eV

  energy without entropy =      -13.81000932  energy(sigma->0) =      -13.80256258
  exchange ACFDT corr.  =         0.00222214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2409: real time      1.2459
    TRIAL :  cpu time    178.2654: real time    179.6707
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1481: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time    180.3797: real time    181.7968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1602569E-04  (-0.1346877E-04)
 number of electron      15.0000000 magnetization      -0.0000135
 augmentation part       -0.0006338 magnetization      -0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12305550
  -exchange      EXHF   =        33.30786525
  -V(xc)+E(xc)   XCENC  =       -83.53500767
  PAW double counting   =    101058.18449081  -100957.22920560
  entropy T*S    EENTRO =         0.01117609
  eigenvalues    EBANDS =       -35.61394179
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79885524 eV

  energy without entropy =      -13.81003132  energy(sigma->0) =      -13.80258060
  exchange ACFDT corr.  =         0.00222718  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7282
    SETDIJ:  cpu time      1.2342: real time      1.2393
    TRIAL :  cpu time    179.2127: real time    180.6157
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1476: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time    181.3197: real time    182.7345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1335620E-04  (-0.1128708E-04)
 number of electron      15.0000000 magnetization      -0.0000123
 augmentation part       -0.0006519 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12308352
  -exchange      EXHF   =        33.30797830
  -V(xc)+E(xc)   XCENC  =       -83.53502917
  PAW double counting   =    101021.79910829  -100920.84386038
  entropy T*S    EENTRO =         0.01118250
  eigenvalues    EBANDS =       -35.61398735
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79886859 eV

  energy without entropy =      -13.81005109  energy(sigma->0) =      -13.80259609
  exchange ACFDT corr.  =         0.00223234  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7280
    SETDIJ:  cpu time      1.2419: real time      1.2470
    TRIAL :  cpu time    177.9580: real time    179.3662
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1478: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time    180.0733: real time    181.4933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115544E-04  (-0.9451675E-05)
 number of electron      15.0000000 magnetization      -0.0000113
 augmentation part       -0.0006638 magnetization      -0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12306896
  -exchange      EXHF   =        33.30808086
  -V(xc)+E(xc)   XCENC  =       -83.53505015
  PAW double counting   =    101002.37701410  -100901.42178685
  entropy T*S    EENTRO =         0.01118895
  eigenvalues    EBANDS =       -35.61408040
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79887975 eV

  energy without entropy =      -13.81006870  energy(sigma->0) =      -13.80260940
  exchange ACFDT corr.  =         0.00223739  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2351: real time      1.2403
    TRIAL :  cpu time    177.7193: real time    179.1188
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time    176.4534: real time    177.8593
    CHARGE:  cpu time      0.1480: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time    356.2824: real time    359.0996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9308278E-05  (-0.7891086E-05)
 number of electron      15.0000000 magnetization      -0.0000103
 augmentation part       -0.0006715 magnetization      -0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12307019
  -exchange      EXHF   =        33.30826016
  -V(xc)+E(xc)   XCENC  =       -83.53506986
  PAW double counting   =    100993.64400373  -100892.68879608
  entropy T*S    EENTRO =         0.01119520
  eigenvalues    EBANDS =       -35.61414928
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79888906 eV

  energy without entropy =      -13.81008425  energy(sigma->0) =      -13.80262079
  exchange ACFDT corr.  =         0.00224218  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.0290


 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:         3.1414189541

 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      12.0150      0.00000
     13      12.0826      0.00000
     14      16.2390      0.00000
     15      16.4356      0.00000
     16      16.5337      0.00000

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

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

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

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4410      1.00000
      2      -8.5853      1.00000
      3      -7.1470      1.00000
      4      -5.2348      1.00000
      5      -2.7969      1.00000
      6      -0.0772      1.00000
      7       3.0530      0.83931
      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       9.9767      0.00000
     15      10.0927      0.00000
     16      10.0946      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9724      1.00000
      2      -4.1066      1.00000
      3      -2.6827      1.00000
      4      -1.6263      1.00000
      5      -1.0026      1.00000
      6      -0.6229      1.00000
      7       0.7531      1.00000
      8       1.9991      1.00000
      9       2.8091      1.02020
     10       4.4092     -0.00000
     11       5.1041     -0.00000
     12       7.2472     -0.00000
     13       7.5528      0.00000
     14       9.9142      0.00000
     15      10.1019      0.00000
     16      10.1187      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       9.9250      0.00000
     13      10.0087      0.00000
     14      10.2471      0.00000
     15      10.4864      0.00000
     16      11.6587      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       9.9264      0.00000
     13      10.0237      0.00000
     14      10.2382      0.00000
     15      10.5472      0.00000
     16      11.7577      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       9.9150      0.00000
     13      10.1237      0.00000
     14      10.1927      0.00000
     15      10.4332      0.00000
     16      12.1083      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       7.7699     -0.00000
     13       8.0821      0.00000
     14       8.6565      0.00000
     15       9.1213      0.00000
     16      10.0187      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9271     -0.00000
      8       5.0792     -0.00000
      9       5.9108     -0.00000
     10       6.8942     -0.00000
     11       7.1743     -0.00000
     12       7.7993     -0.00000
     13       8.1187      0.00000
     14       8.6875      0.00000
     15       9.7659      0.00000
     16       9.9594      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       7.8063     -0.00000
     13       8.0443      0.00000
     14       8.6601      0.00000
     15       9.4928      0.00000
     16       9.8846      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9271     -0.00000
      8       5.0791     -0.00000
      9       5.9108     -0.00000
     10       6.8938     -0.00000
     11       7.1738     -0.00000
     12       7.7854     -0.00000
     13       8.1154      0.00000
     14       8.6066      0.00000
     15       9.3106      0.00000
     16      10.1662      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3271      1.00000
      2      -7.4677      1.00000
      3      -6.0264      1.00000
      4      -4.1046      1.00000
      5      -1.6613      1.00000
      6       1.0147      1.00000
      7       3.9271     -0.00000
      8       5.0791     -0.00000
      9       5.9109     -0.00000
     10       6.8937     -0.00000
     11       7.1737     -0.00000
     12       7.7970     -0.00000
     13       8.0546      0.00000
     14       8.8980      0.00000
     15       9.5582      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       7.8331     -0.00000
     13       8.0730      0.00000
     14       8.9985      0.00000
     15       9.2130      0.00000
     16      10.1047      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       8.2105      0.00000
     15       8.7329      0.00000
     16       9.2748      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2810      1.00000
      6       0.6833      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98382
      9       3.4815     -0.01865
     10       4.8285     -0.00000
     11       6.1026     -0.00000
     12       6.8208     -0.00000
     13       7.4772      0.00000
     14       8.7525      0.00000
     15       8.8788      0.00000
     16       9.1859      0.00000

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

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

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

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

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1183      1.00000
      2      -3.0951      1.00000
      3      -2.2592      1.00000
      4      -2.2364      1.00000
      5      -1.0762      1.00000
      6      -0.6706      1.00000
      7       0.9227      1.00000
      8       1.6622      1.00000
      9       3.6088     -0.00232
     10       3.7596     -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       6.5798      0.00000
     14       7.4684      0.00000
     15       8.3508      0.00000
     16       8.6391      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4667      1.00000
      2      -5.6005      1.00000
      3      -4.1589      1.00000
      4      -2.2343      1.00000
      5       0.1531      1.00000
      6       2.5152      1.00004
      7       3.4169     -0.03256
      8       3.7324     -0.00012
      9       4.4461     -0.00000
     10       4.5175     -0.00000
     11       5.5101     -0.00000
     12       5.8871     -0.00000
     13       6.5291      0.00000
     14       7.5328      0.00000
     15       8.0982      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       9.0926      0.00000

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

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9427      1.02425
     10       3.4876     -0.01718
     11       4.1696     -0.00000
     12       5.2895     -0.00000
     13       5.6628      0.00000
     14       6.4707      0.00000
     15       7.0477      0.00000
     16       8.4450      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       6.6062      0.00000
     15       7.0379      0.00000
     16       8.1494      0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0885      1.00000
      6       0.4605      1.00000
      7       1.8168      1.00000
      8       2.5419      1.00009
      9       2.9427      1.02423
     10       3.4876     -0.01719
     11       4.1695     -0.00000
     12       5.2895     -0.00000
     13       5.6280      0.00000
     14       6.4529      0.00000
     15       7.0960      0.00000
     16       8.3088      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       5.6341      0.00000
     14       6.6147      0.00000
     15       6.9402      0.00000
     16       8.3448      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       5.6530      0.00000
     14       6.4521      0.00000
     15       7.0756      0.00000
     16       8.3278      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9141      1.00000
      2      -0.9140      1.00000
      3      -0.8476      1.00000
      4      -0.0564      1.00000
      5      -0.0346      1.00000
      6      -0.0345      1.00000
      7       1.0400      1.00000
      8       1.0401      1.00000
      9       1.7697      1.00000
     10       2.7002      1.00390
     11       4.1218     -0.00000
     12       4.1219     -0.00000
     13       6.0175      0.00000
     14       6.0186      0.00000
     15       6.0246      0.00000
     16       8.0537      0.00000
 Fermi energy:         3.1414189541

 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      12.0474      0.00000
     13      12.0512      0.00000
     14      16.1952      0.00000
     15      16.3873      0.00000
     16      16.5979      0.00000

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

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

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5537      1.00000
      2      -9.7013      1.00000
      3      -8.2669      1.00000
      4      -6.3665      1.00000
      5      -3.9471      1.00000
      6      -1.1996      1.00000
      7       1.9674      1.00000
      8       4.9835     -0.00000
      9       5.7393     -0.00000
     10       8.2325     -0.00000
     11       8.2969     -0.00000
     12      11.8497      0.00000
     13      12.1868      0.00000
     14      12.2468      0.00000
     15      12.9081      0.00000
     16      13.9231      0.00000

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

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

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

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

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

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

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

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

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

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8120      1.00000
      2      -8.9574      1.00000
      3      -7.5203      1.00000
      4      -5.6119      1.00000
      5      -3.1793      1.00000
      6      -0.4492      1.00000
      7       2.7052      1.00419
      8       5.5996     -0.00000
      9       6.3499     -0.00000
     10       8.7132      0.00000
     11       8.7322      0.00000
     12       9.8823      0.00000
     13      10.0321      0.00000
     14      10.3441      0.00000
     15      10.4545      0.00000
     16      11.7914      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       8.7323      0.00000
     12       9.8825      0.00000
     13      10.0008      0.00000
     14      10.2974      0.00000
     15      10.5354      0.00000
     16      12.0220      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8120      1.00000
      2      -8.9574      1.00000
      3      -7.5203      1.00000
      4      -5.6119      1.00000
      5      -3.1793      1.00000
      6      -0.4492      1.00000
      7       2.7052      1.00419
      8       5.5996     -0.00000
      9       6.3499     -0.00000
     10       8.7135      0.00000
     11       8.7325      0.00000
     12       9.8830      0.00000
     13      10.0296      0.00000
     14      10.3848      0.00000
     15      10.4116      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       7.7827     -0.00000
     13       8.0771      0.00000
     14       8.6040      0.00000
     15       9.5032      0.00000
     16       9.9663      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       7.8055     -0.00000
     13       8.1048      0.00000
     14       8.8267      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       7.7880     -0.00000
     13       8.0488      0.00000
     14       8.6229      0.00000
     15       9.9037      0.00000
     16      10.0800      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       7.7787     -0.00000
     13       8.0841      0.00000
     14       9.0268      0.00000
     15       9.7183      0.00000
     16       9.9397      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       7.8035     -0.00000
     13       8.1101      0.00000
     14       8.5808      0.00000
     15       9.9057      0.00000
     16       9.9775      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       7.7878     -0.00000
     13       8.0746      0.00000
     14       8.6858      0.00000
     15       9.6942      0.00000
     16       9.8269      0.00000

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

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6834      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98381
      9       3.4815     -0.01867
     10       4.8284     -0.00000
     11       6.1023     -0.00000
     12       6.8207     -0.00000
     13       7.3851      0.00000
     14       8.5874      0.00000
     15       8.7703      0.00000
     16       9.3171      0.00000

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

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

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0931      1.00000
      2      -5.2270      1.00000
      3      -3.7877      1.00000
      4      -1.8748      1.00000
      5       0.2809      1.00000
      6       0.6834      1.00000
      7       1.6650      1.00000
      8       2.9857      0.98377
      9       3.4815     -0.01866
     10       4.8284     -0.00000
     11       6.1025     -0.00000
     12       6.8206     -0.00000
     13       7.6311      0.00000
     14       8.0797      0.00000
     15       8.8568      0.00000
     16       9.1417      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       8.0307      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       5.8868     -0.00000
     13       6.4821      0.00000
     14       7.5282      0.00000
     15       7.9099      0.00000
     16       9.0731      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       7.3780      0.00000
     15       8.4698      0.00000
     16       8.6587      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8545      1.00000
      2      -2.9852      1.00000
      3      -1.5726      1.00000
      4      -0.5240      1.00000
      5       0.0884      1.00000
      6       0.4605      1.00000
      7       1.8169      1.00000
      8       2.5419      1.00009
      9       2.9428      1.02417
     10       3.4876     -0.01718
     11       4.1696     -0.00000
     12       5.2893     -0.00000
     13       5.6039      0.00000
     14       6.4353      0.00000
     15       7.1425      0.00000
     16       8.5360      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       6.5173      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       5.2893     -0.00000
     13       5.6794      0.00000
     14       6.4264      0.00000
     15       7.0555      0.00000
     16       8.3838      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       5.2893     -0.00000
     13       5.6333      0.00000
     14       6.4477      0.00000
     15       7.0709      0.00000
     16       8.3325      0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9141      1.00000
      2      -0.9140      1.00000
      3      -0.8476      1.00000
      4      -0.0565      1.00000
      5      -0.0346      1.00000
      6      -0.0345      1.00000
      7       1.0399      1.00000
      8       1.0401      1.00000
      9       1.7697      1.00000
     10       2.7002      1.00390
     11       4.1218     -0.00000
     12       4.1219     -0.00000
     13       6.0206      0.00000
     14       6.0233      0.00000
     15       6.0409      0.00000
     16       8.0083      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.768   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.065  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.768   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.980 -61.944  -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      0.0019: real time      0.0019
    FORHF :  cpu time    123.5884: real time    124.4617
    FORNL :  cpu time      0.4231: real time      0.4278
    FORCOR:  cpu time      1.9736: real time      1.9840
    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
 -----------------------------------------------------------------------------------------------
   0.758E-03 -.983E-04 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.757E-03 0.197E-03 -.135E+01
   -.524E-03 -.218E-03 0.913E+02   -.299E-14 0.229E-14 -.913E+02   0.484E-03 0.182E-03 0.739E-01
   0.419E-04 -.246E-03 0.111E-02   -.135E-12 -.815E-13 0.581E-11   -.133E-04 0.289E-03 -.139E-02
   -.657E-04 -.235E-04 -.913E+02   0.132E-12 0.810E-13 0.913E+02   0.329E-04 0.206E-04 -.743E-01
   0.215E-03 -.482E-03 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.239E-03 0.553E-03 0.135E+01
 -----------------------------------------------------------------------------------------------
   0.449E-03 -.113E-02 0.198E-02   -.971E-14 0.313E-14 -.568E-13   -.493E-03 0.124E-02 -.241E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000027      0.000067     -0.157542
      0.00000      0.00000      2.33311        -0.000037     -0.000070      0.082155
      1.42873      0.82488      4.66621         0.000039      0.000007     -0.000110
      2.85746      1.64976      6.99932        -0.000020     -0.000034     -0.081806
      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  =       -13.79888906 eV

  energy  without entropy=      -13.81008425  energy(sigma->0) =      -13.80262079
 


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


    POTLOK:  cpu time      1.9684: real time      1.9789


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


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

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2769: real time      1.5473
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0474: real time      0.0477
    POTLOK:  cpu time      1.9582: real time      1.9696
    EDDIAG:  cpu time    176.7391: real time    178.1805
    CHARGE:  cpu time      0.1712: real time      0.1726
 writing wavefunctions
     LOOP+:  cpu time   5898.7183: real time   5946.5557


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


    POTLOK:  cpu time      0.7257: real time      0.7314
    SETDIJ:  cpu time      1.2344: real time      1.2397
    TRIAL :  cpu time    177.4338: real time    178.9275
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    179.5730: real time    181.0798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4741417E-03  (-0.1605166E-02)
 number of electron      15.0000000 magnetization      -0.0000039
 augmentation part       -0.0007494 magnetization      -0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.55844735
  -exchange      EXHF   =        33.30304525
  -V(xc)+E(xc)   XCENC  =       -83.53719923
  PAW double counting   =    100995.16307622  -100894.20746888
  entropy T*S    EENTRO =         0.01095865
  eigenvalues    EBANDS =       -35.15426660
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79840561 eV

  energy without entropy =      -13.80936426  energy(sigma->0) =      -13.80205849
  exchange ACFDT corr.  =         0.00216705  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7301
    SETDIJ:  cpu time      1.2319: real time      1.2370
    TRIAL :  cpu time    177.3826: real time    178.8838
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    179.5144: real time    181.0284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6478430E-03  (-0.1664258E-02)
 number of electron      15.0000000 magnetization      -0.0000024
 augmentation part       -0.0007485 magnetization      -0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.24121224
  -exchange      EXHF   =        33.30075005
  -V(xc)+E(xc)   XCENC  =       -83.53803549
  PAW double counting   =    100993.63085073  -100892.67522220
  entropy T*S    EENTRO =         0.01090042
  eigenvalues    EBANDS =       -35.46895577
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79905345 eV

  energy without entropy =      -13.80995387  energy(sigma->0) =      -13.80268692
  exchange ACFDT corr.  =         0.00212392  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7294
    SETDIJ:  cpu time      1.2340: real time      1.2395
    TRIAL :  cpu time    177.3945: real time    178.8962
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    179.5275: real time    181.0418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6572986E-03  (-0.5925671E-03)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0007527 magnetization      -0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.01913306
  -exchange      EXHF   =        33.29872069
  -V(xc)+E(xc)   XCENC  =       -83.53878787
  PAW double counting   =    100995.22385739  -100894.26817855
  entropy T*S    EENTRO =         0.01089747
  eigenvalues    EBANDS =       -35.68890258
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79971075 eV

  energy without entropy =      -13.81060822  energy(sigma->0) =      -13.80334324
  exchange ACFDT corr.  =         0.00209270  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7299
    SETDIJ:  cpu time      1.2305: real time      1.2357
    TRIAL :  cpu time    178.5775: real time    180.0846
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    180.7073: real time    182.2266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2966841E-03  (-0.1282181E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0007586 magnetization      -0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.00584649
  -exchange      EXHF   =        33.29806157
  -V(xc)+E(xc)   XCENC  =       -83.53906250
  PAW double counting   =    100999.50120772  -100898.54557342
  entropy T*S    EENTRO =         0.01092080
  eigenvalues    EBANDS =       -35.70150460
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80000743 eV

  energy without entropy =      -13.81092823  energy(sigma->0) =      -13.80364770
  exchange ACFDT corr.  =         0.00208926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7292
    SETDIJ:  cpu time      1.2295: real time      1.2350
    TRIAL :  cpu time    177.7585: real time    179.2333
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.8869: real time    181.3745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9032438E-04  (-0.1399696E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0007632 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.07146126
  -exchange      EXHF   =        33.29837555
  -V(xc)+E(xc)   XCENC  =       -83.53899566
  PAW double counting   =    101004.53801278  -100903.58250167
  entropy T*S    EENTRO =         0.01094058
  eigenvalues    EBANDS =       -35.63626111
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80009776 eV

  energy without entropy =      -13.81103834  energy(sigma->0) =      -13.80374462
  exchange ACFDT corr.  =         0.00210052  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7294
    SETDIJ:  cpu time      1.2289: real time      1.2344
    TRIAL :  cpu time    177.5732: real time    179.0589
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1727: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.7013: real time    181.1995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5744626E-04  (-0.1176444E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0007655 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.10943454
  -exchange      EXHF   =        33.29894807
  -V(xc)+E(xc)   XCENC  =       -83.53882773
  PAW double counting   =    101009.92751848  -100908.97209716
  entropy T*S    EENTRO =         0.01095011
  eigenvalues    EBANDS =       -35.59901571
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80015520 eV

  energy without entropy =      -13.81110532  energy(sigma->0) =      -13.80380524
  exchange ACFDT corr.  =         0.00211107  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2317: real time      1.2369
    TRIAL :  cpu time    176.8814: real time    178.3663
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1717: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    179.0116: real time    180.5087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4783225E-04  (-0.4259093E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0007652 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.11954470
  -exchange      EXHF   =        33.29941660
  -V(xc)+E(xc)   XCENC  =       -83.53868024
  PAW double counting   =    101016.48813742  -100915.53276019
  entropy T*S    EENTRO =         0.01095403
  eigenvalues    EBANDS =       -35.58953486
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80020304 eV

  energy without entropy =      -13.81115707  energy(sigma->0) =      -13.80385438
  exchange ACFDT corr.  =         0.00211663  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7300
    SETDIJ:  cpu time      1.2367: real time      1.2418
    TRIAL :  cpu time    176.4905: real time    177.9610
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1719: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    178.6256: real time    180.1088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2474098E-04  (-0.1336969E-04)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0007629 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.13273316
  -exchange      EXHF   =        33.29971831
  -V(xc)+E(xc)   XCENC  =       -83.53858493
  PAW double counting   =    101024.71624484  -100923.76089807
  entropy T*S    EENTRO =         0.01095348
  eigenvalues    EBANDS =       -35.57674162
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80022778 eV

  energy without entropy =      -13.81118125  energy(sigma->0) =      -13.80387894
  exchange ACFDT corr.  =         0.00211900  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7290
    SETDIJ:  cpu time      1.2271: real time      1.2328
    TRIAL :  cpu time    176.7947: real time    178.2698
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1718: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    178.9199: real time    180.4078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013871E-04  (-0.1355072E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0007595 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.14829632
  -exchange      EXHF   =        33.29982519
  -V(xc)+E(xc)   XCENC  =       -83.53855381
  PAW double counting   =    101033.90465975  -100932.94930187
  entropy T*S    EENTRO =         0.01094804
  eigenvalues    EBANDS =       -35.56133714
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80023791 eV

  energy without entropy =      -13.81118596  energy(sigma->0) =      -13.80388726
  exchange ACFDT corr.  =         0.00211863  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7292
    SETDIJ:  cpu time      1.2333: real time      1.2384
    TRIAL :  cpu time    176.5841: real time    178.0540
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1716: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    178.7156: real time    180.1979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6592993E-05  (-0.1045004E-04)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0007556 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.14987786
  -exchange      EXHF   =        33.29976974
  -V(xc)+E(xc)   XCENC  =       -83.53857819
  PAW double counting   =    101042.89089936  -100941.93552077
  entropy T*S    EENTRO =         0.01094015
  eigenvalues    EBANDS =       -35.55969764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80024451 eV

  energy without entropy =      -13.81118465  energy(sigma->0) =      -13.80389122
  exchange ACFDT corr.  =         0.00211565  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7296
    SETDIJ:  cpu time      1.2359: real time      1.2411
    TRIAL :  cpu time    176.6825: real time    178.1502
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    176.6582: real time    178.0804
    CHARGE:  cpu time      0.1720: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    355.4761: real time    358.3783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5194073E-05  (-0.4152657E-05)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0007523 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.60042857
  -Hartree energ DENC   =      -703.13733890
  -exchange      EXHF   =        33.29958327
  -V(xc)+E(xc)   XCENC  =       -83.53862348
  PAW double counting   =    101051.17315815  -100950.21777782
  entropy T*S    EENTRO =         0.01093389
  eigenvalues    EBANDS =       -35.57207663
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80024970 eV

  energy without entropy =      -13.81118359  energy(sigma->0) =      -13.80389433
  exchange ACFDT corr.  =         0.00211149  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9757


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

 Fermi energy:         3.1432838227

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9230      1.00000
      2     -10.0608      1.00000
      3      -8.6339      1.00000
      4      -6.7500      1.00000
      5      -4.3359      1.00000
      6      -1.5783      1.00000
      7       1.5847      1.00000
      8       4.6514     -0.00000
      9       5.4285     -0.00000
     10       7.9355     -0.00000
     11       8.0031     -0.00000
     12      11.9067      0.00000
     13      12.1849      0.00000
     14      16.0515      0.00000
     15      16.2946      0.00000
     16      16.7001      0.00000

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

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

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

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

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

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

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

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

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

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

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

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

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00387
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8731      0.00000
     13       9.9489      0.00000
     14      10.3462      0.00000
     15      10.5043      0.00000
     16      11.5076      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00387
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8732      0.00000
     13       9.9509      0.00000
     14      10.3449      0.00000
     15      10.5074      0.00000
     16      11.6656      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00387
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8731      0.00000
     13       9.9568      0.00000
     14      10.3478      0.00000
     15      10.5050      0.00000
     16      11.9867      0.00000

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

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

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

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6256     -0.00000
     13       8.2039     -0.00000
     14       8.5779     -0.00000
     15       9.0775      0.00000
     16      10.2084      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6260     -0.00000
     13       8.2036     -0.00000
     14       8.5932      0.00000
     15       9.2292      0.00000
     16      10.1011      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6256     -0.00000
     13       8.2042     -0.00000
     14       8.5940      0.00000
     15       9.1969      0.00000
     16      10.1490      0.00000

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

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

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

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

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0915      1.00000
      2      -5.2140      1.00000
      3      -3.7806      1.00000
      4      -1.8804      1.00000
      5       0.2797      1.00000
      6       0.6862      1.00000
      7       1.6736      1.00000
      8       2.9911      0.97935
      9       3.4818     -0.01893
     10       4.8236     -0.00000
     11       6.0992     -0.00000
     12       6.8209     -0.00000
     13       7.2644     -0.00000
     14       8.1644     -0.00000
     15       8.9245      0.00000
     16       9.4614      0.00000

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

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

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

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

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5875      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4293     -0.00000
     14       7.3742     -0.00000
     15       8.0313     -0.00000
     16       9.0163      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5875      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4285     -0.00000
     14       7.3610     -0.00000
     15       8.1395     -0.00000
     16       9.1633      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5875      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4283     -0.00000
     14       7.3752     -0.00000
     15       8.2087     -0.00000
     16       9.1531      0.00000

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

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02278
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5986     -0.00000
     14       6.4242     -0.00000
     15       7.0949     -0.00000
     16       8.4835     -0.00000

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

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

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02279
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0949     -0.00000
     16       8.3799     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8211      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02278
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0948     -0.00000
     16       8.3474     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9137      1.00000
      2      -0.9093      1.00000
      3      -0.8470      1.00000
      4      -0.0471      1.00000
      5      -0.0195      1.00000
      6      -0.0179      1.00000
      7       1.0452      1.00000
      8       1.0515      1.00000
      9       1.7737      1.00000
     10       2.6946      1.00337
     11       4.1093     -0.00000
     12       4.1222     -0.00000
     13       5.9950     -0.00000
     14       6.0013     -0.00000
     15       6.0409     -0.00000
     16       8.0539     -0.00000
 Fermi energy:         3.1432838227

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9230      1.00000
      2     -10.0608      1.00000
      3      -8.6339      1.00000
      4      -6.7500      1.00000
      5      -4.3359      1.00000
      6      -1.5783      1.00000
      7       1.5847      1.00000
      8       4.6514     -0.00000
      9       5.4285     -0.00000
     10       7.9355     -0.00000
     11       8.0031     -0.00000
     12      11.9069      0.00000
     13      12.1849      0.00000
     14      16.0718      0.00000
     15      16.1784      0.00000
     16      16.8568      0.00000

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

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

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

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

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

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4394      1.00000
      2      -8.5728      1.00000
      3      -7.1406      1.00000
      4      -5.2410      1.00000
      5      -2.8009      1.00000
      6      -0.0797      1.00000
      7       3.0495      0.85239
      8       5.8022     -0.00000
      9       6.6112     -0.00000
     10       7.2852     -0.00000
     11       7.8642     -0.00000
     12       9.0644      0.00000
     13       9.1763      0.00000
     14       9.4474      0.00000
     15      10.7245      0.00000
     16      12.6561      0.00000

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

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

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

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

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

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

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00386
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8729      0.00000
     13       9.9513      0.00000
     14      10.3481      0.00000
     15      10.5058      0.00000
     16      11.7244      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8105      1.00000
      2      -8.9450      1.00000
      3      -7.5140      1.00000
      4      -5.6181      1.00000
      5      -3.1833      1.00000
      6      -0.4516      1.00000
      7       2.7017      1.00386
      8       5.5909     -0.00000
      9       6.3484     -0.00000
     10       8.7037      0.00000
     11       8.7263      0.00000
     12       9.8729      0.00000
     13       9.9523      0.00000
     14      10.3431      0.00000
     15      10.5078      0.00000
     16      11.8580      0.00000

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

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

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6265     -0.00000
     13       8.2072     -0.00000
     14       8.5701     -0.00000
     15       9.0187      0.00000
     16      10.1687      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6258     -0.00000
     13       8.2039     -0.00000
     14       8.6011      0.00000
     15       9.4579      0.00000
     16      10.1945      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6257     -0.00000
     13       8.2036     -0.00000
     14       8.5807     -0.00000
     15       9.8743      0.00000
     16      10.1544      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6259     -0.00000
     13       8.2048     -0.00000
     14       8.5810     -0.00000
     15       9.5521      0.00000
     16      10.1940      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3255      1.00000
      2      -7.4550      1.00000
      3      -6.0197      1.00000
      4      -4.1108      1.00000
      5      -1.6652      1.00000
      6       1.0123      1.00000
      7       3.9243     -0.00000
      8       5.0807     -0.00000
      9       5.9228     -0.00000
     10       6.8874     -0.00000
     11       7.1734     -0.00000
     12       7.6257     -0.00000
     13       8.2044     -0.00000
     14       8.6057      0.00000
     15       9.1819      0.00000
     16      10.1932      0.00000

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

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

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

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

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

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

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

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

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

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5876      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4316     -0.00000
     14       7.3583     -0.00000
     15       8.0204     -0.00000
     16       9.0831      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5876      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4184     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4281     -0.00000
     14       7.3503     -0.00000
     15       8.0323     -0.00000
     16       9.1279      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4651      1.00000
      2      -5.5876      1.00000
      3      -4.1519      1.00000
      4      -2.2402      1.00000
      5       0.1498      1.00000
      6       2.5148      1.00004
      7       3.4183     -0.03270
      8       3.7331     -0.00012
      9       4.4591     -0.00000
     10       4.5274     -0.00000
     11       5.5182     -0.00000
     12       5.8924     -0.00000
     13       6.4286     -0.00000
     14       7.3990     -0.00000
     15       8.1093     -0.00000
     16       9.0641      0.00000

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

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

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

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

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8528      1.00000
      2      -2.9717      1.00000
      3      -1.5651      1.00000
      4      -0.5221      1.00000
      5       0.0911      1.00000
      6       0.4671      1.00000
      7       1.8212      1.00000
      8       2.5417      1.00009
      9       2.9477      1.02277
     10       3.4891     -0.01731
     11       4.1707     -0.00000
     12       5.2919     -0.00000
     13       5.5985     -0.00000
     14       6.4242     -0.00000
     15       7.0948     -0.00000
     16       8.4094     -0.00000

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

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9138      1.00000
      2      -0.9093      1.00000
      3      -0.8470      1.00000
      4      -0.0471      1.00000
      5      -0.0195      1.00000
      6      -0.0179      1.00000
      7       1.0452      1.00000
      8       1.0515      1.00000
      9       1.7737      1.00000
     10       2.6946      1.00338
     11       4.1093     -0.00000
     12       4.1222     -0.00000
     13       5.9949     -0.00000
     14       6.0012     -0.00000
     15       6.0409     -0.00000
     16       8.0418     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.493  -0.000  -0.003   0.000   0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.493   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.081 -61.999  -0.000  -0.036   0.000   0.000  -0.030  -0.000
-61.999  33.115   0.000   0.010  -0.000  -0.000   0.017   0.000
 -0.000   0.000   2.093   0.000  -0.000  -0.325  -0.000   0.000
 -0.036   0.010   0.000   1.718  -0.000  -0.000  -0.264   0.000
  0.000  -0.000  -0.000  -0.000   2.093   0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
 -0.030   0.017  -0.000  -0.264   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.325  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.002  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.5283: real time    124.3955
    FORNL :  cpu time      0.4257: real time      0.4304
    FORCOR:  cpu time      1.9734: real time      1.9842
    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
 -----------------------------------------------------------------------------------------------
   0.237E-04 -.290E-04 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.214E-04 0.365E-04 -.133E+01
   -.263E-04 -.675E-05 0.913E+02   -.283E-14 0.238E-14 -.913E+02   0.191E-04 0.538E-05 0.795E-01
   -.100E-04 -.936E-05 -.612E-01   -.140E-12 -.780E-13 0.523E-01   0.127E-04 0.111E-04 -.678E-02
   0.367E-05 -.201E-04 -.916E+02   0.134E-12 0.789E-13 0.916E+02   -.974E-05 0.202E-04 -.339E-02
   -.212E-05 -.320E-04 -.182E+03   -.445E-13 -.278E-13 0.181E+03   0.372E-05 0.371E-04 0.128E+01
 -----------------------------------------------------------------------------------------------
   -.107E-04 -.102E-03 -.138E-01   -.971E-14 0.313E-14 0.000E+00   0.441E-05 0.110E-03 0.129E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000004      0.000005     -0.160650
      0.00000      0.00000      2.33311        -0.000006     -0.000004      0.084748
      1.42873      0.82488      4.66621         0.000003     -0.000001     -0.015238
      2.85746      1.64976      6.99537        -0.000004     -0.000003     -0.035218
      0.00000      0.00000      9.34001         0.000003      0.000003      0.126357
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000012     -0.000407


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80024970 eV

  energy  without entropy=      -13.81118359  energy(sigma->0) =      -13.80389433
 
 d Force = 0.1307235E-02[ 0.110E-02, 0.152E-02]  d Energy = 0.1360645E-02-0.534E-04
 d Force = 0.1017016E+01[ 0.102E+01, 0.102E+01]  d Ewald  = 0.1017016E+01-0.673E-06


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


    POTLOK:  cpu time      1.9654: real time      1.9763


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.830E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7745
 eigenvalue spectrum of G is  2.7745


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


    WAVPRE:  cpu time      0.0060: real time      0.0536
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0481: real time      0.0484
    POTLOK:  cpu time      1.9640: real time      1.9755
    EDDIAG:  cpu time    176.6792: real time    178.0996
    CHARGE:  cpu time      0.1724: real time      0.1739
 writing wavefunctions
     LOOP+:  cpu time   2456.9463: real time   2477.6758


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


    POTLOK:  cpu time      0.7259: real time      0.7326
    SETDIJ:  cpu time      1.2295: real time      1.2348
    TRIAL :  cpu time    176.9955: real time    178.4668
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1721: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    179.1307: real time    180.6163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6160875E-02  (-0.8381663E-02)
 number of electron      15.0000000 magnetization       0.0000014
 augmentation part       -0.0009310 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -701.64200906
  -exchange      EXHF   =        33.28740745
  -V(xc)+E(xc)   XCENC  =       -83.54284027
  PAW double counting   =    100924.27522473  -100823.31859162
  entropy T*S    EENTRO =         0.01031303
  eigenvalues    EBANDS =       -34.41723836
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79408363 eV

  energy without entropy =      -13.80439666  energy(sigma->0) =      -13.79752131
  exchange ACFDT corr.  =         0.00186687  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7297
    SETDIJ:  cpu time      1.2343: real time      1.2395
    TRIAL :  cpu time    176.3596: real time    177.8158
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    178.4925: real time    179.9609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2290454E-02  (-0.9205353E-02)
 number of electron      15.0000000 magnetization       0.0000038
 augmentation part       -0.0009215 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.76624638
  -exchange      EXHF   =        33.28192820
  -V(xc)+E(xc)   XCENC  =       -83.54480447
  PAW double counting   =    100909.42885066  -100808.47212516
  entropy T*S    EENTRO =         0.01019682
  eigenvalues    EBANDS =       -35.28773725
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79637409 eV

  energy without entropy =      -13.80657090  energy(sigma->0) =      -13.79977303
  exchange ACFDT corr.  =         0.00176766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7295
    SETDIJ:  cpu time      1.2313: real time      1.2365
    TRIAL :  cpu time    176.5469: real time    177.9983
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    178.6772: real time    180.1408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2988319E-02  (-0.3335125E-02)
 number of electron      15.0000000 magnetization       0.0000063
 augmentation part       -0.0009262 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.22434343
  -exchange      EXHF   =        33.27749501
  -V(xc)+E(xc)   XCENC  =       -83.54643463
  PAW double counting   =    100901.02550980  -100800.06872415
  entropy T*S    EENTRO =         0.01022016
  eigenvalues    EBANDS =       -35.82650911
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79936240 eV

  energy without entropy =      -13.80958257  energy(sigma->0) =      -13.80276913
  exchange ACFDT corr.  =         0.00168623  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7301
    SETDIJ:  cpu time      1.2321: real time      1.2372
    TRIAL :  cpu time    176.5672: real time    178.0271
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    178.6991: real time    180.1712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577437E-02  (-0.5583586E-03)
 number of electron      15.0000000 magnetization       0.0000078
 augmentation part       -0.0009353 magnetization      -0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.27737186
  -exchange      EXHF   =        33.27620211
  -V(xc)+E(xc)   XCENC  =       -83.54694283
  PAW double counting   =    100904.25700081  -100803.30031206
  entropy T*S    EENTRO =         0.01028206
  eigenvalues    EBANDS =       -35.77318346
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80093984 eV

  energy without entropy =      -13.81122191  energy(sigma->0) =      -13.80436720
  exchange ACFDT corr.  =         0.00169787  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2322: real time      1.2373
    TRIAL :  cpu time    176.5943: real time    178.0511
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    178.7248: real time    180.1939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3838564E-03  (-0.6964986E-03)
 number of electron      15.0000000 magnetization       0.0000084
 augmentation part       -0.0009416 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.48948525
  -exchange      EXHF   =        33.27694163
  -V(xc)+E(xc)   XCENC  =       -83.54674582
  PAW double counting   =    100912.12781164  -100811.17132440
  entropy T*S    EENTRO =         0.01030856
  eigenvalues    EBANDS =       -35.56225084
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80132370 eV

  energy without entropy =      -13.81163225  energy(sigma->0) =      -13.80475988
  exchange ACFDT corr.  =         0.00172998  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2302: real time      1.2353
    TRIAL :  cpu time    176.6762: real time    178.1366
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    178.8056: real time    180.2785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2090068E-03  (-0.6668515E-03)
 number of electron      15.0000000 magnetization       0.0000086
 augmentation part       -0.0009430 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.55473535
  -exchange      EXHF   =        33.27799833
  -V(xc)+E(xc)   XCENC  =       -83.54642554
  PAW double counting   =    100922.70672133  -100821.75038022
  entropy T*S    EENTRO =         0.01030563
  eigenvalues    EBANDS =       -35.49846710
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80153270 eV

  energy without entropy =      -13.81183833  energy(sigma->0) =      -13.80496791
  exchange ACFDT corr.  =         0.00174409  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7298
    SETDIJ:  cpu time      1.2332: real time      1.2384
    TRIAL :  cpu time    176.5609: real time    178.0283
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    178.6931: real time    180.1726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2261210E-03  (-0.2307020E-03)
 number of electron      15.0000000 magnetization       0.0000086
 augmentation part       -0.0009389 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.52644700
  -exchange      EXHF   =        33.27871925
  -V(xc)+E(xc)   XCENC  =       -83.54618484
  PAW double counting   =    100938.60181061  -100837.64553224
  entropy T*S    EENTRO =         0.01030317
  eigenvalues    EBANDS =       -35.52787752
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80175883 eV

  energy without entropy =      -13.81206200  energy(sigma->0) =      -13.80519322
  exchange ACFDT corr.  =         0.00173532  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7296
    SETDIJ:  cpu time      1.2323: real time      1.2374
    TRIAL :  cpu time    177.4167: real time    178.8820
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.5481: real time    181.0255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219285E-03  (-0.5642699E-04)
 number of electron      15.0000000 magnetization       0.0000086
 augmentation part       -0.0009316 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.54004208
  -exchange      EXHF   =        33.27925084
  -V(xc)+E(xc)   XCENC  =       -83.54600567
  PAW double counting   =    100958.87221451  -100857.91599647
  entropy T*S    EENTRO =         0.01030299
  eigenvalues    EBANDS =       -35.51505233
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80188075 eV

  energy without entropy =      -13.81218374  energy(sigma->0) =      -13.80531508
  exchange ACFDT corr.  =         0.00173514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7298
    SETDIJ:  cpu time      1.2361: real time      1.2413
    TRIAL :  cpu time    177.4588: real time    178.9311
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.5948: real time    181.0789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4241845E-04  (-0.6510117E-04)
 number of electron      15.0000000 magnetization       0.0000087
 augmentation part       -0.0009226 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.58974798
  -exchange      EXHF   =        33.27947850
  -V(xc)+E(xc)   XCENC  =       -83.54592508
  PAW double counting   =    100980.89943051  -100879.94321103
  entropy T*S    EENTRO =         0.01029465
  eigenvalues    EBANDS =       -35.46569837
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80192317 eV

  energy without entropy =      -13.81221783  energy(sigma->0) =      -13.80535472
  exchange ACFDT corr.  =         0.00173385  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2344: real time      1.2397
    TRIAL :  cpu time    177.4485: real time    178.9381
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.5819: real time    181.0836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2427168E-04  (-0.5579957E-04)
 number of electron      15.0000000 magnetization       0.0000086
 augmentation part       -0.0009129 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.60631845
  -exchange      EXHF   =        33.27936898
  -V(xc)+E(xc)   XCENC  =       -83.54596222
  PAW double counting   =    101001.51601995  -100900.55975286
  entropy T*S    EENTRO =         0.01027817
  eigenvalues    EBANDS =       -35.44904479
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80194744 eV

  energy without entropy =      -13.81222561  energy(sigma->0) =      -13.80537350
  exchange ACFDT corr.  =         0.00172752  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7299
    SETDIJ:  cpu time      1.2368: real time      1.2420
    TRIAL :  cpu time    176.8721: real time    178.3418
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.0088: real time    180.4906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2315875E-04  (-0.2100541E-04)
 number of electron      15.0000000 magnetization       0.0000084
 augmentation part       -0.0009050 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.57713421
  -exchange      EXHF   =        33.27911780
  -V(xc)+E(xc)   XCENC  =       -83.54605443
  PAW double counting   =    101019.30917465  -100918.35288962
  entropy T*S    EENTRO =         0.01026378
  eigenvalues    EBANDS =       -35.47791024
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80197060 eV

  energy without entropy =      -13.81223439  energy(sigma->0) =      -13.80539186
  exchange ACFDT corr.  =         0.00171762  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7299
    SETDIJ:  cpu time      1.2320: real time      1.2371
    TRIAL :  cpu time    177.0602: real time    178.5271
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.1915: real time    180.6704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249710E-04  (-0.5521158E-05)
 number of electron      15.0000000 magnetization       0.0000082
 augmentation part       -0.0008991 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.54466805
  -exchange      EXHF   =        33.27893199
  -V(xc)+E(xc)   XCENC  =       -83.54612317
  PAW double counting   =    101033.88927678  -100932.93298381
  entropy T*S    EENTRO =         0.01025760
  eigenvalues    EBANDS =       -35.51012791
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80198310 eV

  energy without entropy =      -13.81224070  energy(sigma->0) =      -13.80540230
  exchange ACFDT corr.  =         0.00170904  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7297
    SETDIJ:  cpu time      1.2282: real time      1.2334
    TRIAL :  cpu time    177.1395: real time    178.6068
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    176.9257: real time    178.3539
    CHARGE:  cpu time      0.1716: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    356.1922: real time    359.0998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4083195E-05  (-0.5346888E-05)
 number of electron      15.0000000 magnetization       0.0000078
 augmentation part       -0.0008947 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97206304
  -Hartree energ DENC   =      -700.54052292
  -exchange      EXHF   =        33.27899295
  -V(xc)+E(xc)   XCENC  =       -83.54613627
  PAW double counting   =    101045.83466992  -100944.87837568
  entropy T*S    EENTRO =         0.01025640
  eigenvalues    EBANDS =       -35.51424142
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80198718 eV

  energy without entropy =      -13.81224359  energy(sigma->0) =      -13.80540598
  exchange ACFDT corr.  =         0.00170498  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9477


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8412       2 -69.8720       3 -69.7552       4 -69.8776       5 -69.8432
 
 
 
 E-fermi :   3.1456     XC(G=0):  -5.1201     alpha+bet : -8.9779

 Fermi energy:         3.1456005783

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9209      1.00000
      2     -10.0402      1.00000
      3      -8.6231      1.00000
      4      -6.7624      1.00000
      5      -4.3468      1.00000
      6      -1.5848      1.00000
      7       1.5718      1.00000
      8       4.6317     -0.00000
      9       5.4272     -0.00000
     10       7.9334     -0.00000
     11       7.9943     -0.00000
     12      11.9024      0.00000
     13      12.1790      0.00000
     14      16.0439      0.00000
     15      16.2430      0.00000
     16      16.5467      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5501      1.00000
      2      -9.6682      1.00000
      3      -8.2498      1.00000
      4      -6.3851      1.00000
      5      -3.9620      1.00000
      6      -1.2085      1.00000
      7       1.9509      1.00000
      8       4.9549     -0.00000
      9       5.7367     -0.00000
     10       8.2282     -0.00000
     11       8.2840     -0.00000
     12      11.8208      0.00000
     13      12.1419      0.00000
     14      12.2825      0.00000
     15      12.8851      0.00000
     16      13.7537      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5501      1.00000
      2      -9.6682      1.00000
      3      -8.2498      1.00000
      4      -6.3851      1.00000
      5      -3.9620      1.00000
      6      -1.2085      1.00000
      7       1.9509      1.00000
      8       4.9549     -0.00000
      9       5.7367     -0.00000
     10       8.2282     -0.00000
     11       8.2840     -0.00000
     12      11.8208      0.00000
     13      12.1418      0.00000
     14      12.2822      0.00000
     15      12.8815      0.00000
     16      13.7522      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5501      1.00000
      2      -9.6682      1.00000
      3      -8.2498      1.00000
      4      -6.3851      1.00000
      5      -3.9620      1.00000
      6      -1.2085      1.00000
      7       1.9509      1.00000
      8       4.9549     -0.00000
      9       5.7367     -0.00000
     10       8.2282     -0.00000
     11       8.2840     -0.00000
     12      11.8207      0.00000
     13      12.1417      0.00000
     14      12.2824      0.00000
     15      12.8812      0.00000
     16      13.6941      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4373      1.00000
      2      -8.5518      1.00000
      3      -7.1293      1.00000
      4      -5.2533      1.00000
      5      -2.8117      1.00000
      6      -0.0862      1.00000
      7       3.0372      0.88879
      8       5.7877     -0.00000
      9       6.6094     -0.00000
     10       7.2841     -0.00000
     11       7.8836     -0.00000
     12       9.0658      0.00000
     13       9.1808      0.00000
     14       9.4422      0.00000
     15      10.7137      0.00000
     16      12.5259      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4373      1.00000
      2      -8.5518      1.00000
      3      -7.1293      1.00000
      4      -5.2533      1.00000
      5      -2.8117      1.00000
      6      -0.0862      1.00000
      7       3.0372      0.88879
      8       5.7877     -0.00000
      9       6.6094     -0.00000
     10       7.2841     -0.00000
     11       7.8836     -0.00000
     12       9.0659      0.00000
     13       9.1808      0.00000
     14       9.4421      0.00000
     15      10.7137      0.00000
     16      12.1398      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4373      1.00000
      2      -8.5518      1.00000
      3      -7.1293      1.00000
      4      -5.2533      1.00000
      5      -2.8117      1.00000
      6      -0.0862      1.00000
      7       3.0372      0.88878
      8       5.7877     -0.00000
      9       6.6094     -0.00000
     10       7.2841     -0.00000
     11       7.8836     -0.00000
     12       9.0659      0.00000
     13       9.1808      0.00000
     14       9.4422      0.00000
     15      10.7137      0.00000
     16      12.0839      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5794      1.00000
      2      -6.6873      1.00000
      3      -5.2607      1.00000
      4      -3.3738      1.00000
      5      -0.9401      1.00000
      6       1.5795      1.00000
      7       2.5370      1.00008
      8       3.4841     -0.01850
      9       4.7753     -0.00000
     10       5.1077     -0.00000
     11       6.5128     -0.00000
     12       7.6590     -0.00000
     13       8.2287     -0.00000
     14       8.6987      0.00000
     15      10.5258      0.00000
     16      10.8325      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5794      1.00000
      2      -6.6873      1.00000
      3      -5.2607      1.00000
      4      -3.3738      1.00000
      5      -0.9401      1.00000
      6       1.5795      1.00000
      7       2.5370      1.00008
      8       3.4841     -0.01849
      9       4.7753     -0.00000
     10       5.1077     -0.00000
     11       6.5128     -0.00000
     12       7.6590     -0.00000
     13       8.2287     -0.00000
     14       8.6987      0.00000
     15      10.5216      0.00000
     16      10.8308      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5794      1.00000
      2      -6.6873      1.00000
      3      -5.2607      1.00000
      4      -3.3738      1.00000
      5      -0.9401      1.00000
      6       1.5795      1.00000
      7       2.5370      1.00008
      8       3.4841     -0.01849
      9       4.7753     -0.00000
     10       5.1077     -0.00000
     11       6.5128     -0.00000
     12       7.6590     -0.00000
     13       8.2287     -0.00000
     14       8.6988      0.00000
     15      10.5306      0.00000
     16      10.8561      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9684      1.00000
      2      -4.0711      1.00000
      3      -2.6619      1.00000
      4      -1.6223      1.00000
      5      -0.9971      1.00000
      6      -0.6064      1.00000
      7       0.7659      1.00000
      8       1.9885      1.00000
      9       2.7935      1.01626
     10       4.4031     -0.00000
     11       5.0897     -0.00000
     12       7.2313     -0.00000
     13       7.4963     -0.00000
     14       9.6968      0.00000
     15      10.0469      0.00000
     16      10.3639      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9684      1.00000
      2      -4.0711      1.00000
      3      -2.6619      1.00000
      4      -1.6223      1.00000
      5      -0.9971      1.00000
      6      -0.6064      1.00000
      7       0.7659      1.00000
      8       1.9885      1.00000
      9       2.7935      1.01626
     10       4.4031     -0.00000
     11       5.0897     -0.00000
     12       7.2313     -0.00000
     13       7.4963     -0.00000
     14       9.6951      0.00000
     15      10.0494      0.00000
     16      10.3633      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9684      1.00000
      2      -4.0711      1.00000
      3      -2.6619      1.00000
      4      -1.6223      1.00000
      5      -0.9971      1.00000
      6      -0.6064      1.00000
      7       0.7659      1.00000
      8       1.9885      1.00000
      9       2.7935      1.01626
     10       4.4031     -0.00000
     11       5.0897     -0.00000
     12       7.2313     -0.00000
     13       7.4963     -0.00000
     14       9.6962      0.00000
     15      10.0387      0.00000
     16      10.3604      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8083      1.00000
      2      -8.9240      1.00000
      3      -7.5029      1.00000
      4      -5.6305      1.00000
      5      -3.1943      1.00000
      6      -0.4582      1.00000
      7       2.6891      1.00297
      8       5.5728     -0.00000
      9       6.3471     -0.00000
     10       8.6981      0.00000
     11       8.7262      0.00000
     12       9.8705      0.00000
     13       9.9489      0.00000
     14      10.3607      0.00000
     15      10.5235      0.00000
     16      11.4253      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8083      1.00000
      2      -8.9240      1.00000
      3      -7.5029      1.00000
      4      -5.6305      1.00000
      5      -3.1943      1.00000
      6      -0.4582      1.00000
      7       2.6891      1.00297
      8       5.5728     -0.00000
      9       6.3471     -0.00000
     10       8.6981      0.00000
     11       8.7262      0.00000
     12       9.8705      0.00000
     13       9.9495      0.00000
     14      10.3595      0.00000
     15      10.5242      0.00000
     16      11.4563      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8083      1.00000
      2      -8.9240      1.00000
      3      -7.5029      1.00000
      4      -5.6305      1.00000
      5      -3.1943      1.00000
      6      -0.4582      1.00000
      7       2.6891      1.00297
      8       5.5728     -0.00000
      9       6.3471     -0.00000
     10       8.6981      0.00000
     11       8.7262      0.00000
     12       9.8706      0.00000
     13       9.9524      0.00000
     14      10.3618      0.00000
     15      10.5241      0.00000
     16      11.8471      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9150     -0.00000
      8       5.0822     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2039     -0.00000
     14       8.5752     -0.00000
     15       9.0249      0.00000
     16      10.1849      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9150     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2033     -0.00000
     14       8.5782     -0.00000
     15       9.0787      0.00000
     16      10.1313      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9150     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2032     -0.00000
     14       8.5767     -0.00000
     15       9.0233      0.00000
     16      10.0567      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9150     -0.00000
      8       5.0822     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6251     -0.00000
     13       8.2035     -0.00000
     14       8.5761     -0.00000
     15       9.0321      0.00000
     16      10.1885      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9150     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2032     -0.00000
     14       8.5777     -0.00000
     15       9.1177      0.00000
     16      10.0879      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9150     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6251     -0.00000
     13       8.2036     -0.00000
     14       8.5813     -0.00000
     15       9.0912      0.00000
     16      10.1301      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96561
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2633     -0.00000
     14       8.1261     -0.00000
     15       8.8105      0.00000
     16       9.4426      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96560
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2627     -0.00000
     14       8.1263     -0.00000
     15       8.8169      0.00000
     16       9.4424      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96559
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2628     -0.00000
     14       8.1435     -0.00000
     15       8.8351      0.00000
     16       9.4542      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96561
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2626     -0.00000
     14       8.1263     -0.00000
     15       8.8213      0.00000
     16       9.4593      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96560
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8187     -0.00000
     13       7.2631     -0.00000
     14       8.1299     -0.00000
     15       8.8739      0.00000
     16       9.4538      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96561
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2627     -0.00000
     14       8.1269     -0.00000
     15       8.8104      0.00000
     16       9.4582      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1134      1.00000
      2      -3.0917      1.00000
      3      -2.2176      1.00000
      4      -2.2064      1.00000
      5      -1.0523      1.00000
      6      -0.6531      1.00000
      7       0.9056      1.00000
      8       1.6455      1.00000
      9       3.5986     -0.00304
     10       3.7464     -0.00009
     11       5.7587     -0.00000
     12       6.2272     -0.00000
     13       6.7824     -0.00000
     14       7.6086     -0.00000
     15       8.8356      0.00000
     16       8.8820      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1134      1.00000
      2      -3.0917      1.00000
      3      -2.2176      1.00000
      4      -2.2064      1.00000
      5      -1.0523      1.00000
      6      -0.6531      1.00000
      7       0.9056      1.00000
      8       1.6455      1.00000
      9       3.5986     -0.00304
     10       3.7464     -0.00009
     11       5.7587     -0.00000
     12       6.2272     -0.00000
     13       6.7824     -0.00000
     14       7.6086     -0.00000
     15       8.8290      0.00000
     16       8.8926      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1134      1.00000
      2      -3.0917      1.00000
      3      -2.2176      1.00000
      4      -2.2064      1.00000
      5      -1.0523      1.00000
      6      -0.6531      1.00000
      7       0.9056      1.00000
      8       1.6455      1.00000
      9       3.5986     -0.00304
     10       3.7464     -0.00009
     11       5.7587     -0.00000
     12       6.2272     -0.00000
     13       6.7824     -0.00000
     14       7.6086     -0.00000
     15       8.8342      0.00000
     16       8.9280      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4628      1.00000
      2      -5.5655      1.00000
      3      -4.1394      1.00000
      4      -2.2518      1.00000
      5       0.1404      1.00000
      6       2.5133      1.00004
      7       3.4203     -0.03231
      8       3.7335     -0.00012
      9       4.4815     -0.00000
     10       4.5434     -0.00000
     11       5.5330     -0.00000
     12       5.9020     -0.00000
     13       6.4202     -0.00000
     14       7.3418     -0.00000
     15       8.0049     -0.00000
     16       8.9637      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4628      1.00000
      2      -5.5655      1.00000
      3      -4.1394      1.00000
      4      -2.2518      1.00000
      5       0.1404      1.00000
      6       2.5133      1.00004
      7       3.4203     -0.03231
      8       3.7335     -0.00012
      9       4.4815     -0.00000
     10       4.5434     -0.00000
     11       5.5330     -0.00000
     12       5.9020     -0.00000
     13       6.4201     -0.00000
     14       7.3415     -0.00000
     15       8.0569     -0.00000
     16       9.1580      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4628      1.00000
      2      -5.5655      1.00000
      3      -4.1394      1.00000
      4      -2.2518      1.00000
      5       0.1404      1.00000
      6       2.5133      1.00004
      7       3.4203     -0.03231
      8       3.7335     -0.00012
      9       4.4815     -0.00000
     10       4.5434     -0.00000
     11       5.5330     -0.00000
     12       5.9020     -0.00000
     13       6.4201     -0.00000
     14       7.3473     -0.00000
     15       8.0931     -0.00000
     16       9.1427      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01833
     10       3.4916     -0.01696
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0831     -0.00000
     16       8.3421     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01832
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0831     -0.00000
     16       8.4527     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01832
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4157     -0.00000
     15       7.0830     -0.00000
     16       8.3125     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01833
     10       3.4916     -0.01696
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0830     -0.00000
     16       8.3232     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01832
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0830     -0.00000
     16       8.3464     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01832
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0830     -0.00000
     16       8.3227     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9162      1.00000
      2      -0.8999      1.00000
      3      -0.8463      1.00000
      4      -0.0321      1.00000
      5       0.0031      1.00000
      6       0.0134      1.00000
      7       1.0613      1.00000
      8       1.0668      1.00000
      9       1.7813      1.00000
     10       2.6844      1.00270
     11       4.0941     -0.00000
     12       4.1135     -0.00000
     13       5.9794     -0.00000
     14       5.9962     -0.00000
     15       6.0336     -0.00000
     16       8.0416     -0.00000
 Fermi energy:         3.1456005783

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9209      1.00000
      2     -10.0402      1.00000
      3      -8.6231      1.00000
      4      -6.7624      1.00000
      5      -4.3468      1.00000
      6      -1.5848      1.00000
      7       1.5718      1.00000
      8       4.6317     -0.00000
      9       5.4272     -0.00000
     10       7.9334     -0.00000
     11       7.9943     -0.00000
     12      11.9025      0.00000
     13      12.1790      0.00000
     14      16.0553      0.00000
     15      16.1495      0.00000
     16      16.8005      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5501      1.00000
      2      -9.6682      1.00000
      3      -8.2498      1.00000
      4      -6.3851      1.00000
      5      -3.9620      1.00000
      6      -1.2085      1.00000
      7       1.9509      1.00000
      8       4.9549     -0.00000
      9       5.7367     -0.00000
     10       8.2282     -0.00000
     11       8.2840     -0.00000
     12      11.8207      0.00000
     13      12.1417      0.00000
     14      12.2825      0.00000
     15      12.8815      0.00000
     16      13.6942      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5501      1.00000
      2      -9.6682      1.00000
      3      -8.2498      1.00000
      4      -6.3851      1.00000
      5      -3.9620      1.00000
      6      -1.2085      1.00000
      7       1.9509      1.00000
      8       4.9549     -0.00000
      9       5.7367     -0.00000
     10       8.2282     -0.00000
     11       8.2840     -0.00000
     12      11.8207      0.00000
     13      12.1416      0.00000
     14      12.2821      0.00000
     15      12.8814      0.00000
     16      13.7023      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5501      1.00000
      2      -9.6682      1.00000
      3      -8.2498      1.00000
      4      -6.3851      1.00000
      5      -3.9620      1.00000
      6      -1.2085      1.00000
      7       1.9509      1.00000
      8       4.9549     -0.00000
      9       5.7367     -0.00000
     10       8.2282     -0.00000
     11       8.2840     -0.00000
     12      11.8208      0.00000
     13      12.1418      0.00000
     14      12.2823      0.00000
     15      12.8844      0.00000
     16      13.7437      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4373      1.00000
      2      -8.5518      1.00000
      3      -7.1293      1.00000
      4      -5.2533      1.00000
      5      -2.8117      1.00000
      6      -0.0862      1.00000
      7       3.0372      0.88874
      8       5.7878     -0.00000
      9       6.6094     -0.00000
     10       7.2841     -0.00000
     11       7.8836     -0.00000
     12       9.0659      0.00000
     13       9.1808      0.00000
     14       9.4421      0.00000
     15      10.7137      0.00000
     16      12.3488      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4373      1.00000
      2      -8.5518      1.00000
      3      -7.1293      1.00000
      4      -5.2533      1.00000
      5      -2.8117      1.00000
      6      -0.0862      1.00000
      7       3.0372      0.88874
      8       5.7878     -0.00000
      9       6.6094     -0.00000
     10       7.2841     -0.00000
     11       7.8836     -0.00000
     12       9.0659      0.00000
     13       9.1808      0.00000
     14       9.4421      0.00000
     15      10.7137      0.00000
     16      12.2912      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4373      1.00000
      2      -8.5518      1.00000
      3      -7.1293      1.00000
      4      -5.2533      1.00000
      5      -2.8117      1.00000
      6      -0.0862      1.00000
      7       3.0372      0.88873
      8       5.7878     -0.00000
      9       6.6094     -0.00000
     10       7.2841     -0.00000
     11       7.8836     -0.00000
     12       9.0658      0.00000
     13       9.1808      0.00000
     14       9.4421      0.00000
     15      10.7140      0.00000
     16      12.5584      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5794      1.00000
      2      -6.6873      1.00000
      3      -5.2607      1.00000
      4      -3.3738      1.00000
      5      -0.9401      1.00000
      6       1.5795      1.00000
      7       2.5370      1.00008
      8       3.4841     -0.01849
      9       4.7753     -0.00000
     10       5.1077     -0.00000
     11       6.5128     -0.00000
     12       7.6590     -0.00000
     13       8.2287     -0.00000
     14       8.6987      0.00000
     15      10.5310      0.00000
     16      10.8556      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5794      1.00000
      2      -6.6873      1.00000
      3      -5.2607      1.00000
      4      -3.3738      1.00000
      5      -0.9401      1.00000
      6       1.5795      1.00000
      7       2.5370      1.00008
      8       3.4841     -0.01849
      9       4.7753     -0.00000
     10       5.1077     -0.00000
     11       6.5128     -0.00000
     12       7.6590     -0.00000
     13       8.2287     -0.00000
     14       8.6987      0.00000
     15      10.5232      0.00000
     16      10.8379      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5794      1.00000
      2      -6.6873      1.00000
      3      -5.2607      1.00000
      4      -3.3738      1.00000
      5      -0.9401      1.00000
      6       1.5795      1.00000
      7       2.5370      1.00008
      8       3.4841     -0.01849
      9       4.7753     -0.00000
     10       5.1077     -0.00000
     11       6.5128     -0.00000
     12       7.6590     -0.00000
     13       8.2287     -0.00000
     14       8.6987      0.00000
     15      10.5256      0.00000
     16      10.8432      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9684      1.00000
      2      -4.0711      1.00000
      3      -2.6619      1.00000
      4      -1.6223      1.00000
      5      -0.9971      1.00000
      6      -0.6064      1.00000
      7       0.7659      1.00000
      8       1.9885      1.00000
      9       2.7935      1.01626
     10       4.4031     -0.00000
     11       5.0897     -0.00000
     12       7.2313     -0.00000
     13       7.4963     -0.00000
     14       9.6962      0.00000
     15      10.0628      0.00000
     16      10.3604      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9684      1.00000
      2      -4.0711      1.00000
      3      -2.6619      1.00000
      4      -1.6223      1.00000
      5      -0.9971      1.00000
      6      -0.6064      1.00000
      7       0.7659      1.00000
      8       1.9885      1.00000
      9       2.7935      1.01626
     10       4.4031     -0.00000
     11       5.0897     -0.00000
     12       7.2313     -0.00000
     13       7.4963     -0.00000
     14       9.6966      0.00000
     15      10.0472      0.00000
     16      10.3641      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9684      1.00000
      2      -4.0711      1.00000
      3      -2.6619      1.00000
      4      -1.6223      1.00000
      5      -0.9971      1.00000
      6      -0.6064      1.00000
      7       0.7659      1.00000
      8       1.9885      1.00000
      9       2.7935      1.01626
     10       4.4031     -0.00000
     11       5.0897     -0.00000
     12       7.2313     -0.00000
     13       7.4963     -0.00000
     14       9.6981      0.00000
     15      10.0534      0.00000
     16      10.3627      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8083      1.00000
      2      -8.9240      1.00000
      3      -7.5029      1.00000
      4      -5.6305      1.00000
      5      -3.1943      1.00000
      6      -0.4582      1.00000
      7       2.6891      1.00297
      8       5.5728     -0.00000
      9       6.3472     -0.00000
     10       8.6981      0.00000
     11       8.7262      0.00000
     12       9.8705      0.00000
     13       9.9497      0.00000
     14      10.3604      0.00000
     15      10.5240      0.00000
     16      11.6117      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8083      1.00000
      2      -8.9240      1.00000
      3      -7.5029      1.00000
      4      -5.6305      1.00000
      5      -3.1943      1.00000
      6      -0.4582      1.00000
      7       2.6891      1.00297
      8       5.5728     -0.00000
      9       6.3472     -0.00000
     10       8.6981      0.00000
     11       8.7262      0.00000
     12       9.8705      0.00000
     13       9.9502      0.00000
     14      10.3593      0.00000
     15      10.5237      0.00000
     16      11.6855      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8083      1.00000
      2      -8.9240      1.00000
      3      -7.5029      1.00000
      4      -5.6305      1.00000
      5      -3.1943      1.00000
      6      -0.4582      1.00000
      7       2.6891      1.00297
      8       5.5728     -0.00000
      9       6.3472     -0.00000
     10       8.6981      0.00000
     11       8.7262      0.00000
     12       9.8705      0.00000
     13       9.9502      0.00000
     14      10.3598      0.00000
     15      10.5261      0.00000
     16      11.4006      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9151     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2037     -0.00000
     14       8.5755     -0.00000
     15       9.0303      0.00000
     16      10.1885      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9151     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6253     -0.00000
     13       8.2047     -0.00000
     14       8.5754     -0.00000
     15       9.0215      0.00000
     16      10.1593      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9151     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2034     -0.00000
     14       8.5881     -0.00000
     15       9.2858      0.00000
     16      10.1743      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9151     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2034     -0.00000
     14       8.5818     -0.00000
     15       9.6507      0.00000
     16      10.1309      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9151     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2040     -0.00000
     14       8.5797     -0.00000
     15       9.2790      0.00000
     16      10.1865      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3233      1.00000
      2      -7.4336      1.00000
      3      -6.0080      1.00000
      4      -4.1229      1.00000
      5      -1.6758      1.00000
      6       1.0063      1.00000
      7       3.9151     -0.00000
      8       5.0823     -0.00000
      9       5.9426     -0.00000
     10       6.8773     -0.00000
     11       7.1796     -0.00000
     12       7.6252     -0.00000
     13       8.2037     -0.00000
     14       8.5886     -0.00000
     15       9.1040      0.00000
     16      10.1849      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96556
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2628     -0.00000
     14       8.1270     -0.00000
     15       8.8055      0.00000
     16       9.4425      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6883      1.00000
      8       3.0012      0.96560
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8187     -0.00000
     13       7.2677     -0.00000
     14       8.1540     -0.00000
     15       8.8606      0.00000
     16       9.4286      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6883      1.00000
      8       3.0012      0.96558
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2628     -0.00000
     14       8.1272     -0.00000
     15       8.8298      0.00000
     16       9.4459      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96556
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2628     -0.00000
     14       8.1278     -0.00000
     15       8.8092      0.00000
     16       9.4370      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6883      1.00000
      8       3.0012      0.96558
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2628     -0.00000
     14       8.1270     -0.00000
     15       8.8122      0.00000
     16       9.4555      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0891      1.00000
      2      -5.1919      1.00000
      3      -3.7679      1.00000
      4      -1.8916      1.00000
      5       0.2744      1.00000
      6       0.6905      1.00000
      7       1.6882      1.00000
      8       3.0012      0.96559
      9       3.4800     -0.01952
     10       4.8137     -0.00000
     11       6.0908     -0.00000
     12       6.8186     -0.00000
     13       7.2627     -0.00000
     14       8.1262     -0.00000
     15       8.8206      0.00000
     16       9.4536      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1134      1.00000
      2      -3.0917      1.00000
      3      -2.2176      1.00000
      4      -2.2064      1.00000
      5      -1.0523      1.00000
      6      -0.6531      1.00000
      7       0.9056      1.00000
      8       1.6455      1.00000
      9       3.5986     -0.00304
     10       3.7464     -0.00009
     11       5.7587     -0.00000
     12       6.2273     -0.00000
     13       6.7824     -0.00000
     14       7.6086     -0.00000
     15       8.8326      0.00000
     16       8.9594      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1134      1.00000
      2      -3.0917      1.00000
      3      -2.2176      1.00000
      4      -2.2064      1.00000
      5      -1.0523      1.00000
      6      -0.6531      1.00000
      7       0.9056      1.00000
      8       1.6455      1.00000
      9       3.5986     -0.00304
     10       3.7464     -0.00009
     11       5.7587     -0.00000
     12       6.2273     -0.00000
     13       6.7824     -0.00000
     14       7.6087     -0.00000
     15       8.8344      0.00000
     16       8.8889      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1134      1.00000
      2      -3.0917      1.00000
      3      -2.2176      1.00000
      4      -2.2064      1.00000
      5      -1.0523      1.00000
      6      -0.6531      1.00000
      7       0.9056      1.00000
      8       1.6455      1.00000
      9       3.5986     -0.00304
     10       3.7464     -0.00009
     11       5.7587     -0.00000
     12       6.2273     -0.00000
     13       6.7824     -0.00000
     14       7.6091     -0.00000
     15       8.8534      0.00000
     16       9.2896      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4628      1.00000
      2      -5.5655      1.00000
      3      -4.1394      1.00000
      4      -2.2518      1.00000
      5       0.1404      1.00000
      6       2.5133      1.00004
      7       3.4203     -0.03231
      8       3.7335     -0.00012
      9       4.4815     -0.00000
     10       4.5434     -0.00000
     11       5.5330     -0.00000
     12       5.9020     -0.00000
     13       6.4206     -0.00000
     14       7.3390     -0.00000
     15       8.0036     -0.00000
     16       9.0498      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4628      1.00000
      2      -5.5655      1.00000
      3      -4.1394      1.00000
      4      -2.2518      1.00000
      5       0.1404      1.00000
      6       2.5133      1.00004
      7       3.4203     -0.03231
      8       3.7335     -0.00012
      9       4.4815     -0.00000
     10       4.5434     -0.00000
     11       5.5330     -0.00000
     12       5.9020     -0.00000
     13       6.4200     -0.00000
     14       7.3370     -0.00000
     15       8.0074     -0.00000
     16       9.1113      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4628      1.00000
      2      -5.5655      1.00000
      3      -4.1394      1.00000
      4      -2.2518      1.00000
      5       0.1404      1.00000
      6       2.5133      1.00004
      7       3.4203     -0.03231
      8       3.7335     -0.00012
      9       4.4815     -0.00000
     10       4.5434     -0.00000
     11       5.5330     -0.00000
     12       5.9020     -0.00000
     13       6.4201     -0.00000
     14       7.3522     -0.00000
     15       8.0421     -0.00000
     16       9.0277      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9555      1.01830
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0836     -0.00000
     16       8.5365     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01832
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0830     -0.00000
     16       8.3275     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01832
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0830     -0.00000
     16       8.3491     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01831
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0831     -0.00000
     16       8.3540     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01832
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0830     -0.00000
     16       8.3649     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8505      1.00000
      2      -2.9489      1.00000
      3      -1.5515      1.00000
      4      -0.5194      1.00000
      5       0.0937      1.00000
      6       0.4791      1.00000
      7       1.8290      1.00000
      8       2.5394      1.00008
      9       2.9554      1.01832
     10       3.4916     -0.01695
     11       4.1713     -0.00000
     12       5.2980     -0.00000
     13       5.5951     -0.00000
     14       6.4156     -0.00000
     15       7.0830     -0.00000
     16       8.3221     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9162      1.00000
      2      -0.8999      1.00000
      3      -0.8463      1.00000
      4      -0.0321      1.00000
      5       0.0031      1.00000
      6       0.0134      1.00000
      7       1.0613      1.00000
      8       1.0668      1.00000
      9       1.7813      1.00000
     10       2.6844      1.00270
     11       4.0941     -0.00000
     12       4.1134     -0.00000
     13       5.9794     -0.00000
     14       5.9962     -0.00000
     15       6.0336     -0.00000
     16       8.0323     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.494  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469   0.000
  0.000   0.000   0.000  -0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.065  13.766   0.000  -0.002   0.000   0.000  -0.006  -0.000
 13.766  23.494   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
116.115 -62.018  -0.000  -0.051  -0.000   0.000  -0.028   0.000
-62.018  33.125   0.000   0.018   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.051   0.018  -0.000   1.720  -0.000   0.000  -0.264   0.000
 -0.000   0.000  -0.000  -0.000   2.091   0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.028   0.016   0.000  -0.264   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.324  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.7447: real time    124.5991
    FORNL :  cpu time      0.4255: real time      0.4302
    FORCOR:  cpu time      1.9685: real time      1.9788
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.126E-04 0.145E-04 0.183E+03   0.436E-13 0.276E-13 -.182E+03   0.122E-04 -.179E-04 -.132E+01
   0.123E-05 0.144E-04 0.911E+02   -.376E-14 0.192E-14 -.911E+02   -.674E-06 -.892E-05 0.842E-01
   0.442E-05 -.136E-04 -.245E+00   -.143E-12 -.866E-13 0.208E+00   -.606E-05 0.126E-04 -.625E-02
   -.118E-05 0.131E-04 -.920E+02   0.134E-12 0.836E-13 0.919E+02   0.334E-05 -.115E-04 0.119E+00
   -.111E-04 0.361E-04 -.182E+03   -.406E-13 -.234E-13 0.181E+03   0.846E-05 -.346E-04 0.116E+01
 -----------------------------------------------------------------------------------------------
   -.204E-04 0.678E-04 -.539E-01   -.971E-14 0.313E-14 0.000E+00   0.173E-04 -.603E-04 0.350E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000004     -0.154754
      0.00000      0.00000      2.33311         0.000002      0.000005      0.081934
      1.42873      0.82488      4.66621        -0.000002     -0.000003     -0.039117
      2.85746      1.64976      6.99066         0.000003      0.000001      0.034562
      0.00000      0.00000      9.35693        -0.000003      0.000001      0.077374
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000006     -0.017642


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80198718 eV

  energy  without entropy=      -13.81224359  energy(sigma->0) =      -13.80540598
 
 d Force = 0.1724416E-02[ 0.115E-02, 0.230E-02]  d Energy = 0.1737481E-02-0.131E-04
 d Force = 0.2628362E+01[ 0.262E+01, 0.264E+01]  d Ewald  = 0.2628366E+01-0.335E-05


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


    POTLOK:  cpu time      1.9575: real time      1.9681


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.346E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3007
 eigenvalue spectrum of G is  3.3007


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


    WAVPRE:  cpu time      0.0060: real time      0.0436
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0483: real time      0.0485
    POTLOK:  cpu time      1.9580: real time      1.9693
    EDDIAG:  cpu time    177.2977: real time    178.7186
    CHARGE:  cpu time      0.1720: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   2812.4435: real time   2835.8791


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


    POTLOK:  cpu time      0.7249: real time      0.7305
    SETDIJ:  cpu time      1.2300: real time      1.2351
    TRIAL :  cpu time    177.9841: real time    179.4502
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    180.1191: real time    181.5983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6152027E-03  (-0.2007252E-02)
 number of electron      15.0000000 magnetization       0.0000056
 augmentation part       -0.0009348 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.69616399
  -exchange      EXHF   =        33.27421924
  -V(xc)+E(xc)   XCENC  =       -83.54769422
  PAW double counting   =    101023.93421320  -100922.97743432
  entropy T*S    EENTRO =         0.00992695
  eigenvalues    EBANDS =       -35.05083799
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80136790 eV

  energy without entropy =      -13.81129485  energy(sigma->0) =      -13.80467688
  exchange ACFDT corr.  =         0.00155214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7297
    SETDIJ:  cpu time      1.2443: real time      1.2494
    TRIAL :  cpu time    177.3866: real time    178.8442
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.5303: real time    180.9999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4310776E-04  (-0.2689693E-02)
 number of electron      15.0000000 magnetization       0.0000061
 augmentation part       -0.0009341 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.34294511
  -exchange      EXHF   =        33.27230698
  -V(xc)+E(xc)   XCENC  =       -83.54838862
  PAW double counting   =    101019.90334814  -100918.94650996
  entropy T*S    EENTRO =         0.00988645
  eigenvalues    EBANDS =       -35.40138581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80132479 eV

  energy without entropy =      -13.81121124  energy(sigma->0) =      -13.80462027
  exchange ACFDT corr.  =         0.00150990  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7297
    SETDIJ:  cpu time      1.2306: real time      1.2357
    TRIAL :  cpu time    177.3813: real time    178.8729
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1721: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    179.5107: real time    181.0146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6097269E-03  (-0.9850876E-03)
 number of electron      15.0000000 magnetization       0.0000063
 augmentation part       -0.0009351 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.13873476
  -exchange      EXHF   =        33.27059855
  -V(xc)+E(xc)   XCENC  =       -83.54898199
  PAW double counting   =    101022.03286417  -100921.07602317
  entropy T*S    EENTRO =         0.00990132
  eigenvalues    EBANDS =       -35.60386639
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80193452 eV

  energy without entropy =      -13.81183584  energy(sigma->0) =      -13.80523496
  exchange ACFDT corr.  =         0.00148949  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7294
    SETDIJ:  cpu time      1.2304: real time      1.2359
    TRIAL :  cpu time    177.7908: real time    179.2637
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.9200: real time    181.4055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4268628E-03  (-0.8146131E-04)
 number of electron      15.0000000 magnetization       0.0000064
 augmentation part       -0.0009380 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.19041892
  -exchange      EXHF   =        33.27022178
  -V(xc)+E(xc)   XCENC  =       -83.54913699
  PAW double counting   =    101028.02535933  -100927.06854726
  entropy T*S    EENTRO =         0.00992520
  eigenvalues    EBANDS =       -35.55206329
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80236138 eV

  energy without entropy =      -13.81228658  energy(sigma->0) =      -13.80566978
  exchange ACFDT corr.  =         0.00148749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7304
    SETDIJ:  cpu time      1.2374: real time      1.2426
    TRIAL :  cpu time    177.2414: real time    178.7077
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1721: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    179.3784: real time    180.8572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5510301E-04  (-0.1608292E-03)
 number of electron      15.0000000 magnetization       0.0000062
 augmentation part       -0.0009398 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.28533987
  -exchange      EXHF   =        33.27045849
  -V(xc)+E(xc)   XCENC  =       -83.54906919
  PAW double counting   =    101035.93641392  -100934.97971661
  entropy T*S    EENTRO =         0.00992900
  eigenvalues    EBANDS =       -35.45741106
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80241648 eV

  energy without entropy =      -13.81234548  energy(sigma->0) =      -13.80572615
  exchange ACFDT corr.  =         0.00149766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7301
    SETDIJ:  cpu time      1.2304: real time      1.2359
    TRIAL :  cpu time    177.3909: real time    178.8513
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.5214: real time    180.9944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5924172E-05  (-0.1951850E-03)
 number of electron      15.0000000 magnetization       0.0000058
 augmentation part       -0.0009386 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.29763653
  -exchange      EXHF   =        33.27070384
  -V(xc)+E(xc)   XCENC  =       -83.54898981
  PAW double counting   =    101043.78034620  -100942.82370279
  entropy T*S    EENTRO =         0.00992094
  eigenvalues    EBANDS =       -35.44539496
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80242241 eV

  energy without entropy =      -13.81234335  energy(sigma->0) =      -13.80572939
  exchange ACFDT corr.  =         0.00149906  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7296
    SETDIJ:  cpu time      1.2321: real time      1.2372
    TRIAL :  cpu time    177.4423: real time    178.8993
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1731: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    179.5742: real time    181.0434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4622004E-04  (-0.6475634E-04)
 number of electron      15.0000000 magnetization       0.0000055
 augmentation part       -0.0009359 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.27165394
  -exchange      EXHF   =        33.27089121
  -V(xc)+E(xc)   XCENC  =       -83.54893214
  PAW double counting   =    101051.80009613  -100950.84346206
  entropy T*S    EENTRO =         0.00991713
  eigenvalues    EBANDS =       -35.47165141
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80246863 eV

  energy without entropy =      -13.81238576  energy(sigma->0) =      -13.80577434
  exchange ACFDT corr.  =         0.00149559  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2360: real time      1.2409
    TRIAL :  cpu time    177.3799: real time    178.8426
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.5159: real time    180.9906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2951571E-04  (-0.7473356E-05)
 number of electron      15.0000000 magnetization       0.0000052
 augmentation part       -0.0009320 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.26947496
  -exchange      EXHF   =        33.27100739
  -V(xc)+E(xc)   XCENC  =       -83.54888950
  PAW double counting   =    101061.36901284  -100960.41240445
  entropy T*S    EENTRO =         0.00991758
  eigenvalues    EBANDS =       -35.47398924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80249814 eV

  energy without entropy =      -13.81241572  energy(sigma->0) =      -13.80580400
  exchange ACFDT corr.  =         0.00149302  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7299
    SETDIJ:  cpu time      1.2328: real time      1.2380
    TRIAL :  cpu time    177.4222: real time    178.8821
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1716: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    179.5535: real time    181.0258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5585025E-05  (-0.1476622E-04)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0009276 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.29104307
  -exchange      EXHF   =        33.27107969
  -V(xc)+E(xc)   XCENC  =       -83.54886208
  PAW double counting   =    101071.15871839  -100970.20210403
  entropy T*S    EENTRO =         0.00991548
  eigenvalues    EBANDS =       -35.45253284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80250373 eV

  energy without entropy =      -13.81241921  energy(sigma->0) =      -13.80580889
  exchange ACFDT corr.  =         0.00149217  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7301
    SETDIJ:  cpu time      1.2321: real time      1.2372
    TRIAL :  cpu time    177.4568: real time    178.9257
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.5887: real time    181.0698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2016968E-05  (-0.1554341E-04)
 number of electron      15.0000000 magnetization       0.0000048
 augmentation part       -0.0009234 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.30111960
  -exchange      EXHF   =        33.27106059
  -V(xc)+E(xc)   XCENC  =       -83.54886898
  PAW double counting   =    101079.93396572  -100978.97733190
  entropy T*S    EENTRO =         0.00990969
  eigenvalues    EBANDS =       -35.44244968
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80250574 eV

  energy without entropy =      -13.81241544  energy(sigma->0) =      -13.80580897
  exchange ACFDT corr.  =         0.00149005  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7298
    SETDIJ:  cpu time      1.2435: real time      1.2490
    TRIAL :  cpu time    177.4723: real time    178.9329
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    176.7282: real time    178.1537
    CHARGE:  cpu time      0.1719: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    356.3435: real time    359.2421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4547124E-05  (-0.5256091E-05)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0009198 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.67093839
  -Hartree energ DENC   =      -699.28983708
  -exchange      EXHF   =        33.27090781
  -V(xc)+E(xc)   XCENC  =       -83.54890023
  PAW double counting   =    101087.49499167  -100986.53834997
  entropy T*S    EENTRO =         0.00990409
  eigenvalues    EBANDS =       -35.45361522
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80251029 eV

  energy without entropy =      -13.81241438  energy(sigma->0) =      -13.80581165
  exchange ACFDT corr.  =         0.00148606  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9920


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8449       2 -69.8694       3 -69.7528       4 -69.8727       5 -69.8412
 
 
 
 E-fermi :   3.1451     XC(G=0):  -5.1211     alpha+bet : -8.9779

 Fermi energy:         3.1450855563

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9137      1.00000
      2     -10.0321      1.00000
      3      -8.6183      1.00000
      4      -6.7627      1.00000
      5      -4.3498      1.00000
      6      -1.5854      1.00000
      7       1.5663      1.00000
      8       4.6253     -0.00000
      9       5.4240     -0.00000
     10       7.9310     -0.00000
     11       7.9904     -0.00000
     12      11.9006      0.00000
     13      12.1761      0.00000
     14      16.0475      0.00000
     15      16.2177      0.00000
     16      16.4403      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.6602      1.00000
      3      -8.2449      1.00000
      4      -6.3854      1.00000
      5      -3.9650      1.00000
      6      -1.2092      1.00000
      7       1.9454      1.00000
      8       4.9486     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2802     -0.00000
     12      11.8256      0.00000
     13      12.1451      0.00000
     14      12.2805      0.00000
     15      12.8866      0.00000
     16      13.7490      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.6602      1.00000
      3      -8.2449      1.00000
      4      -6.3854      1.00000
      5      -3.9650      1.00000
      6      -1.2092      1.00000
      7       1.9454      1.00000
      8       4.9486     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2802     -0.00000
     12      11.8255      0.00000
     13      12.1450      0.00000
     14      12.2804      0.00000
     15      12.8843      0.00000
     16      13.7559      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.6602      1.00000
      3      -8.2449      1.00000
      4      -6.3854      1.00000
      5      -3.9650      1.00000
      6      -1.2092      1.00000
      7       1.9454      1.00000
      8       4.9486     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2802     -0.00000
     12      11.8255      0.00000
     13      12.1450      0.00000
     14      12.2805      0.00000
     15      12.8841      0.00000
     16      13.6991      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4301      1.00000
      2      -8.5436      1.00000
      3      -7.1243      1.00000
      4      -5.2535      1.00000
      5      -2.8147      1.00000
      6      -0.0867      1.00000
      7       3.0321      0.90268
      8       5.7835     -0.00000
      9       6.6068     -0.00000
     10       7.2882     -0.00000
     11       7.8911     -0.00000
     12       9.0669      0.00000
     13       9.1818      0.00000
     14       9.4398      0.00000
     15      10.7143      0.00000
     16      12.4492      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4301      1.00000
      2      -8.5436      1.00000
      3      -7.1243      1.00000
      4      -5.2535      1.00000
      5      -2.8147      1.00000
      6      -0.0867      1.00000
      7       3.0321      0.90268
      8       5.7835     -0.00000
      9       6.6068     -0.00000
     10       7.2882     -0.00000
     11       7.8911     -0.00000
     12       9.0669      0.00000
     13       9.1818      0.00000
     14       9.4398      0.00000
     15      10.7143      0.00000
     16      12.1182      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4301      1.00000
      2      -8.5436      1.00000
      3      -7.1243      1.00000
      4      -5.2535      1.00000
      5      -2.8147      1.00000
      6      -0.0867      1.00000
      7       3.0321      0.90268
      8       5.7835     -0.00000
      9       6.6068     -0.00000
     10       7.2882     -0.00000
     11       7.8911     -0.00000
     12       9.0669      0.00000
     13       9.1818      0.00000
     14       9.4398      0.00000
     15      10.7143      0.00000
     16      12.0811      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5721      1.00000
      2      -6.6790      1.00000
      3      -5.2554      1.00000
      4      -3.3737      1.00000
      5      -0.9426      1.00000
      6       1.5809      1.00000
      7       2.5424      1.00009
      8       3.4913     -0.01718
      9       4.7802     -0.00000
     10       5.1046     -0.00000
     11       6.5131     -0.00000
     12       7.6533     -0.00000
     13       8.2257     -0.00000
     14       8.6968      0.00000
     15      10.5217      0.00000
     16      10.8294      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5721      1.00000
      2      -6.6790      1.00000
      3      -5.2554      1.00000
      4      -3.3737      1.00000
      5      -0.9426      1.00000
      6       1.5809      1.00000
      7       2.5424      1.00009
      8       3.4913     -0.01718
      9       4.7802     -0.00000
     10       5.1046     -0.00000
     11       6.5131     -0.00000
     12       7.6533     -0.00000
     13       8.2257     -0.00000
     14       8.6968      0.00000
     15      10.5188      0.00000
     16      10.8270      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5721      1.00000
      2      -6.6790      1.00000
      3      -5.2554      1.00000
      4      -3.3737      1.00000
      5      -0.9426      1.00000
      6       1.5809      1.00000
      7       2.5424      1.00009
      8       3.4913     -0.01718
      9       4.7802     -0.00000
     10       5.1046     -0.00000
     11       6.5131     -0.00000
     12       7.6533     -0.00000
     13       8.2257     -0.00000
     14       8.6968      0.00000
     15      10.5262      0.00000
     16      10.8520      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9610      1.00000
      2      -4.0626      1.00000
      3      -2.6561      1.00000
      4      -1.6150      1.00000
      5      -0.9928      1.00000
      6      -0.6010      1.00000
      7       0.7700      1.00000
      8       1.9868      1.00000
      9       2.7938      1.01613
     10       4.4031     -0.00000
     11       5.0872     -0.00000
     12       7.2283     -0.00000
     13       7.4951     -0.00000
     14       9.6906      0.00000
     15      10.0435      0.00000
     16      10.3602      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9610      1.00000
      2      -4.0626      1.00000
      3      -2.6561      1.00000
      4      -1.6150      1.00000
      5      -0.9928      1.00000
      6      -0.6010      1.00000
      7       0.7700      1.00000
      8       1.9868      1.00000
      9       2.7938      1.01613
     10       4.4031     -0.00000
     11       5.0872     -0.00000
     12       7.2283     -0.00000
     13       7.4951     -0.00000
     14       9.6896      0.00000
     15      10.0437      0.00000
     16      10.3601      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9610      1.00000
      2      -4.0626      1.00000
      3      -2.6561      1.00000
      4      -1.6150      1.00000
      5      -0.9928      1.00000
      6      -0.6010      1.00000
      7       0.7700      1.00000
      8       1.9868      1.00000
      9       2.7938      1.01613
     10       4.4031     -0.00000
     11       5.0872     -0.00000
     12       7.2283     -0.00000
     13       7.4951     -0.00000
     14       9.6899      0.00000
     15      10.0373      0.00000
     16      10.3572      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8011      1.00000
      2      -8.9159      1.00000
      3      -7.4979      1.00000
      4      -5.6307      1.00000
      5      -3.1972      1.00000
      6      -0.4588      1.00000
      7       2.6838      1.00265
      8       5.5669     -0.00000
      9       6.3440     -0.00000
     10       8.6964      0.00000
     11       8.7255      0.00000
     12       9.8757      0.00000
     13       9.9536      0.00000
     14      10.3673      0.00000
     15      10.5306      0.00000
     16      11.4150      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8011      1.00000
      2      -8.9159      1.00000
      3      -7.4979      1.00000
      4      -5.6307      1.00000
      5      -3.1972      1.00000
      6      -0.4588      1.00000
      7       2.6838      1.00265
      8       5.5669     -0.00000
      9       6.3440     -0.00000
     10       8.6964      0.00000
     11       8.7255      0.00000
     12       9.8757      0.00000
     13       9.9538      0.00000
     14      10.3668      0.00000
     15      10.5308      0.00000
     16      11.4139      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8011      1.00000
      2      -8.9159      1.00000
      3      -7.4979      1.00000
      4      -5.6307      1.00000
      5      -3.1972      1.00000
      6      -0.4588      1.00000
      7       2.6838      1.00265
      8       5.5669     -0.00000
      9       6.3440     -0.00000
     10       8.6964      0.00000
     11       8.7255      0.00000
     12       9.8758      0.00000
     13       9.9551      0.00000
     14      10.3682      0.00000
     15      10.5310      0.00000
     16      11.7829      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2076     -0.00000
     14       8.5798     -0.00000
     15       9.0269      0.00000
     16      10.1810      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2074     -0.00000
     14       8.5805     -0.00000
     15       9.0342      0.00000
     16      10.1199      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2073     -0.00000
     14       8.5802     -0.00000
     15       9.0257      0.00000
     16      10.0430      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2074     -0.00000
     14       8.5800     -0.00000
     15       9.0288      0.00000
     16      10.1751      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2073     -0.00000
     14       8.5800     -0.00000
     15       9.0825      0.00000
     16      10.0797      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2075     -0.00000
     14       8.5821     -0.00000
     15       9.0618      0.00000
     16      10.1166      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95960
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0894     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1307     -0.00000
     15       8.8049      0.00000
     16       9.4380      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95960
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0894     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1308     -0.00000
     15       8.8088      0.00000
     16       9.4381      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95960
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0895     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1336     -0.00000
     15       8.8228      0.00000
     16       9.4488      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95960
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0894     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1308     -0.00000
     15       8.8124      0.00000
     16       9.4537      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95960
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0894     -0.00000
     12       6.8197     -0.00000
     13       7.2657     -0.00000
     14       8.1313     -0.00000
     15       8.8491      0.00000
     16       9.4479      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95960
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0894     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1310     -0.00000
     15       8.8044      0.00000
     16       9.4527      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1062      1.00000
      2      -3.0841      1.00000
      3      -2.2086      1.00000
      4      -2.1981      1.00000
      5      -1.0456      1.00000
      6      -0.6480      1.00000
      7       0.9057      1.00000
      8       1.6456      1.00000
      9       3.5966     -0.00319
     10       3.7443     -0.00010
     11       5.7608     -0.00000
     12       6.2272     -0.00000
     13       6.7868     -0.00000
     14       7.6147     -0.00000
     15       8.8299      0.00000
     16       8.8787      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1062      1.00000
      2      -3.0841      1.00000
      3      -2.2086      1.00000
      4      -2.1981      1.00000
      5      -1.0456      1.00000
      6      -0.6480      1.00000
      7       0.9057      1.00000
      8       1.6456      1.00000
      9       3.5966     -0.00319
     10       3.7443     -0.00010
     11       5.7608     -0.00000
     12       6.2272     -0.00000
     13       6.7868     -0.00000
     14       7.6147     -0.00000
     15       8.8253      0.00000
     16       8.8830      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1062      1.00000
      2      -3.0841      1.00000
      3      -2.2086      1.00000
      4      -2.1981      1.00000
      5      -1.0456      1.00000
      6      -0.6480      1.00000
      7       0.9057      1.00000
      8       1.6456      1.00000
      9       3.5966     -0.00318
     10       3.7443     -0.00010
     11       5.7608     -0.00000
     12       6.2272     -0.00000
     13       6.7868     -0.00000
     14       7.6147     -0.00000
     15       8.8299      0.00000
     16       8.9125      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4554      1.00000
      2      -5.5571      1.00000
      3      -4.1340      1.00000
      4      -2.2516      1.00000
      5       0.1382      1.00000
      6       2.5159      1.00004
      7       3.4271     -0.03145
      8       3.7387     -0.00011
      9       4.4890     -0.00000
     10       4.5506     -0.00000
     11       5.5395     -0.00000
     12       5.9051     -0.00000
     13       6.4179     -0.00000
     14       7.3373     -0.00000
     15       8.0030     -0.00000
     16       8.8827      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4554      1.00000
      2      -5.5571      1.00000
      3      -4.1340      1.00000
      4      -2.2516      1.00000
      5       0.1382      1.00000
      6       2.5159      1.00004
      7       3.4271     -0.03145
      8       3.7387     -0.00011
      9       4.4890     -0.00000
     10       4.5506     -0.00000
     11       5.5395     -0.00000
     12       5.9051     -0.00000
     13       6.4179     -0.00000
     14       7.3382     -0.00000
     15       8.0308     -0.00000
     16       9.1502      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4554      1.00000
      2      -5.5571      1.00000
      3      -4.1340      1.00000
      4      -2.2516      1.00000
      5       0.1382      1.00000
      6       2.5159      1.00004
      7       3.4271     -0.03145
      8       3.7387     -0.00011
      9       4.4890     -0.00000
     10       4.5506     -0.00000
     11       5.5395     -0.00000
     12       5.9051     -0.00000
     13       6.4179     -0.00000
     14       7.3411     -0.00000
     15       8.0559     -0.00000
     16       9.1309      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3290     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.4362     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3077     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3154     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3307     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3143     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9098      1.00000
      2      -0.8908      1.00000
      3      -0.8390      1.00000
      4      -0.0241      1.00000
      5       0.0107      1.00000
      6       0.0240      1.00000
      7       1.0699      1.00000
      8       1.0723      1.00000
      9       1.7849      1.00000
     10       2.6844      1.00267
     11       4.0942     -0.00000
     12       4.1127     -0.00000
     13       5.9750     -0.00000
     14       5.9949     -0.00000
     15       6.0319     -0.00000
     16       8.0384     -0.00000
 Fermi energy:         3.1450855563

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9137      1.00000
      2     -10.0321      1.00000
      3      -8.6183      1.00000
      4      -6.7627      1.00000
      5      -4.3498      1.00000
      6      -1.5854      1.00000
      7       1.5663      1.00000
      8       4.6253     -0.00000
      9       5.4240     -0.00000
     10       7.9310     -0.00000
     11       7.9904     -0.00000
     12      11.9006      0.00000
     13      12.1761      0.00000
     14      16.0538      0.00000
     15      16.1382      0.00000
     16      16.7598      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.6602      1.00000
      3      -8.2449      1.00000
      4      -6.3854      1.00000
      5      -3.9650      1.00000
      6      -1.2092      1.00000
      7       1.9454      1.00000
      8       4.9486     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2802     -0.00000
     12      11.8255      0.00000
     13      12.1450      0.00000
     14      12.2805      0.00000
     15      12.8842      0.00000
     16      13.6991      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.6602      1.00000
      3      -8.2449      1.00000
      4      -6.3854      1.00000
      5      -3.9650      1.00000
      6      -1.2092      1.00000
      7       1.9454      1.00000
      8       4.9486     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2802     -0.00000
     12      11.8255      0.00000
     13      12.1450      0.00000
     14      12.2804      0.00000
     15      12.8842      0.00000
     16      13.7065      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.6602      1.00000
      3      -8.2449      1.00000
      4      -6.3854      1.00000
      5      -3.9650      1.00000
      6      -1.2092      1.00000
      7       1.9454      1.00000
      8       4.9486     -0.00000
      9       5.7335     -0.00000
     10       8.2259     -0.00000
     11       8.2802     -0.00000
     12      11.8255      0.00000
     13      12.1450      0.00000
     14      12.2804      0.00000
     15      12.8858      0.00000
     16      13.7263      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4301      1.00000
      2      -8.5436      1.00000
      3      -7.1243      1.00000
      4      -5.2535      1.00000
      5      -2.8147      1.00000
      6      -0.0867      1.00000
      7       3.0321      0.90265
      8       5.7835     -0.00000
      9       6.6068     -0.00000
     10       7.2882     -0.00000
     11       7.8911     -0.00000
     12       9.0669      0.00000
     13       9.1818      0.00000
     14       9.4398      0.00000
     15      10.7143      0.00000
     16      12.2371      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4301      1.00000
      2      -8.5436      1.00000
      3      -7.1243      1.00000
      4      -5.2535      1.00000
      5      -2.8147      1.00000
      6      -0.0867      1.00000
      7       3.0321      0.90265
      8       5.7835     -0.00000
      9       6.6068     -0.00000
     10       7.2882     -0.00000
     11       7.8911     -0.00000
     12       9.0669      0.00000
     13       9.1818      0.00000
     14       9.4398      0.00000
     15      10.7143      0.00000
     16      12.2189      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4301      1.00000
      2      -8.5436      1.00000
      3      -7.1243      1.00000
      4      -5.2535      1.00000
      5      -2.8147      1.00000
      6      -0.0867      1.00000
      7       3.0321      0.90265
      8       5.7835     -0.00000
      9       6.6068     -0.00000
     10       7.2882     -0.00000
     11       7.8911     -0.00000
     12       9.0669      0.00000
     13       9.1818      0.00000
     14       9.4398      0.00000
     15      10.7143      0.00000
     16      12.4712      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5721      1.00000
      2      -6.6790      1.00000
      3      -5.2554      1.00000
      4      -3.3737      1.00000
      5      -0.9426      1.00000
      6       1.5809      1.00000
      7       2.5424      1.00009
      8       3.4913     -0.01718
      9       4.7802     -0.00000
     10       5.1046     -0.00000
     11       6.5131     -0.00000
     12       7.6533     -0.00000
     13       8.2257     -0.00000
     14       8.6968      0.00000
     15      10.5271      0.00000
     16      10.8508      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5721      1.00000
      2      -6.6790      1.00000
      3      -5.2554      1.00000
      4      -3.3737      1.00000
      5      -0.9426      1.00000
      6       1.5809      1.00000
      7       2.5424      1.00009
      8       3.4913     -0.01718
      9       4.7802     -0.00000
     10       5.1046     -0.00000
     11       6.5131     -0.00000
     12       7.6533     -0.00000
     13       8.2257     -0.00000
     14       8.6968      0.00000
     15      10.5202      0.00000
     16      10.8338      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5721      1.00000
      2      -6.6790      1.00000
      3      -5.2554      1.00000
      4      -3.3737      1.00000
      5      -0.9426      1.00000
      6       1.5809      1.00000
      7       2.5424      1.00009
      8       3.4913     -0.01718
      9       4.7802     -0.00000
     10       5.1046     -0.00000
     11       6.5131     -0.00000
     12       7.6533     -0.00000
     13       8.2257     -0.00000
     14       8.6968      0.00000
     15      10.5222      0.00000
     16      10.8392      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9610      1.00000
      2      -4.0626      1.00000
      3      -2.6561      1.00000
      4      -1.6150      1.00000
      5      -0.9928      1.00000
      6      -0.6010      1.00000
      7       0.7700      1.00000
      8       1.9868      1.00000
      9       2.7938      1.01613
     10       4.4031     -0.00000
     11       5.0872     -0.00000
     12       7.2283     -0.00000
     13       7.4951     -0.00000
     14       9.6904      0.00000
     15      10.0558      0.00000
     16      10.3572      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9610      1.00000
      2      -4.0626      1.00000
      3      -2.6561      1.00000
      4      -1.6150      1.00000
      5      -0.9928      1.00000
      6      -0.6010      1.00000
      7       0.7700      1.00000
      8       1.9868      1.00000
      9       2.7938      1.01613
     10       4.4031     -0.00000
     11       5.0872     -0.00000
     12       7.2283     -0.00000
     13       7.4951     -0.00000
     14       9.6903      0.00000
     15      10.0441      0.00000
     16      10.3607      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9610      1.00000
      2      -4.0626      1.00000
      3      -2.6561      1.00000
      4      -1.6150      1.00000
      5      -0.9928      1.00000
      6      -0.6010      1.00000
      7       0.7700      1.00000
      8       1.9868      1.00000
      9       2.7938      1.01613
     10       4.4031     -0.00000
     11       5.0872     -0.00000
     12       7.2283     -0.00000
     13       7.4951     -0.00000
     14       9.6905      0.00000
     15      10.0487      0.00000
     16      10.3596      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8011      1.00000
      2      -8.9159      1.00000
      3      -7.4979      1.00000
      4      -5.6307      1.00000
      5      -3.1972      1.00000
      6      -0.4587      1.00000
      7       2.6838      1.00265
      8       5.5669     -0.00000
      9       6.3440     -0.00000
     10       8.6964      0.00000
     11       8.7255      0.00000
     12       9.8757      0.00000
     13       9.9538      0.00000
     14      10.3671      0.00000
     15      10.5308      0.00000
     16      11.5741      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8011      1.00000
      2      -8.9159      1.00000
      3      -7.4979      1.00000
      4      -5.6307      1.00000
      5      -3.1972      1.00000
      6      -0.4587      1.00000
      7       2.6838      1.00265
      8       5.5669     -0.00000
      9       6.3440     -0.00000
     10       8.6964      0.00000
     11       8.7255      0.00000
     12       9.8757      0.00000
     13       9.9541      0.00000
     14      10.3668      0.00000
     15      10.5306      0.00000
     16      11.5843      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.8011      1.00000
      2      -8.9159      1.00000
      3      -7.4979      1.00000
      4      -5.6307      1.00000
      5      -3.1972      1.00000
      6      -0.4587      1.00000
      7       2.6838      1.00265
      8       5.5669     -0.00000
      9       6.3440     -0.00000
     10       8.6964      0.00000
     11       8.7255      0.00000
     12       9.8757      0.00000
     13       9.9541      0.00000
     14      10.3669      0.00000
     15      10.5321      0.00000
     16      11.4002      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2075     -0.00000
     14       8.5799     -0.00000
     15       9.0297      0.00000
     16      10.1842      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2079     -0.00000
     14       8.5799     -0.00000
     15       9.0255      0.00000
     16      10.1504      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2075     -0.00000
     14       8.5863     -0.00000
     15       9.1844      0.00000
     16      10.1642      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2075     -0.00000
     14       8.5838     -0.00000
     15       9.2548      0.00000
     16      10.1197      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2077     -0.00000
     14       8.5820     -0.00000
     15       9.1739      0.00000
     16      10.1824      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3160      1.00000
      2      -7.4254      1.00000
      3      -6.0029      1.00000
      4      -4.1230      1.00000
      5      -1.6786      1.00000
      6       1.0060      1.00000
      7       3.9126     -0.00000
      8       5.0870     -0.00000
      9       5.9501     -0.00000
     10       6.8751     -0.00000
     11       7.1834     -0.00000
     12       7.6227     -0.00000
     13       8.2076     -0.00000
     14       8.5857     -0.00000
     15       9.0743      0.00000
     16      10.1796      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95958
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0895     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1310     -0.00000
     15       8.8015      0.00000
     16       9.4383      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95959
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0895     -0.00000
     12       6.8197     -0.00000
     13       7.2669     -0.00000
     14       8.1382     -0.00000
     15       8.8399      0.00000
     16       9.4253      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95959
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0895     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1310     -0.00000
     15       8.8176      0.00000
     16       9.4413      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95957
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0895     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1311     -0.00000
     15       8.8028      0.00000
     16       9.4334      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95959
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0895     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1309     -0.00000
     15       8.8058      0.00000
     16       9.4502      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0818      1.00000
      2      -5.1834      1.00000
      3      -3.7624      1.00000
      4      -1.8913      1.00000
      5       0.2759      1.00000
      6       0.6962      1.00000
      7       1.6942      1.00000
      8       3.0054      0.95959
      9       3.4813     -0.01941
     10       4.8144     -0.00000
     11       6.0895     -0.00000
     12       6.8197     -0.00000
     13       7.2656     -0.00000
     14       8.1307     -0.00000
     15       8.8072      0.00000
     16       9.4483      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.1062      1.00000
      2      -3.0841      1.00000
      3      -2.2086      1.00000
      4      -2.1981      1.00000
      5      -1.0456      1.00000
      6      -0.6480      1.00000
      7       0.9057      1.00000
      8       1.6456      1.00000
      9       3.5967     -0.00318
     10       3.7443     -0.00010
     11       5.7608     -0.00000
     12       6.2273     -0.00000
     13       6.7868     -0.00000
     14       7.6147     -0.00000
     15       8.8293      0.00000
     16       8.9318      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1062      1.00000
      2      -3.0841      1.00000
      3      -2.2086      1.00000
      4      -2.1981      1.00000
      5      -1.0456      1.00000
      6      -0.6480      1.00000
      7       0.9057      1.00000
      8       1.6456      1.00000
      9       3.5966     -0.00318
     10       3.7443     -0.00010
     11       5.7608     -0.00000
     12       6.2272     -0.00000
     13       6.7868     -0.00000
     14       7.6147     -0.00000
     15       8.8294      0.00000
     16       8.8835      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.1062      1.00000
      2      -3.0841      1.00000
      3      -2.2086      1.00000
      4      -2.1981      1.00000
      5      -1.0456      1.00000
      6      -0.6480      1.00000
      7       0.9057      1.00000
      8       1.6456      1.00000
      9       3.5966     -0.00319
     10       3.7443     -0.00010
     11       5.7608     -0.00000
     12       6.2272     -0.00000
     13       6.7868     -0.00000
     14       7.6149     -0.00000
     15       8.8561      0.00000
     16       9.2507      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4554      1.00000
      2      -5.5571      1.00000
      3      -4.1340      1.00000
      4      -2.2516      1.00000
      5       0.1382      1.00000
      6       2.5159      1.00004
      7       3.4271     -0.03145
      8       3.7387     -0.00011
      9       4.4890     -0.00000
     10       4.5506     -0.00000
     11       5.5395     -0.00000
     12       5.9051     -0.00000
     13       6.4179     -0.00000
     14       7.3367     -0.00000
     15       8.0026     -0.00000
     16       9.0179      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4554      1.00000
      2      -5.5571      1.00000
      3      -4.1340      1.00000
      4      -2.2516      1.00000
      5       0.1382      1.00000
      6       2.5159      1.00004
      7       3.4271     -0.03145
      8       3.7387     -0.00011
      9       4.4890     -0.00000
     10       4.5506     -0.00000
     11       5.5395     -0.00000
     12       5.9051     -0.00000
     13       6.4179     -0.00000
     14       7.3362     -0.00000
     15       8.0043     -0.00000
     16       9.0928      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4554      1.00000
      2      -5.5571      1.00000
      3      -4.1340      1.00000
      4      -2.2516      1.00000
      5       0.1382      1.00000
      6       2.5159      1.00004
      7       3.4271     -0.03145
      8       3.7387     -0.00011
      9       4.4890     -0.00000
     10       4.5506     -0.00000
     11       5.5395     -0.00000
     12       5.9051     -0.00000
     13       6.4179     -0.00000
     14       7.3416     -0.00000
     15       8.0215     -0.00000
     16       8.9562      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01587
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0832     -0.00000
     16       8.5253     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3182     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3319     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01587
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3362     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3439     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8430      1.00000
      2      -2.9402      1.00000
      3      -1.5456      1.00000
      4      -0.5120      1.00000
      5       0.0979      1.00000
      6       0.4849      1.00000
      7       1.8331      1.00000
      8       2.5440      1.00009
      9       2.9595      1.01588
     10       3.4957     -0.01637
     11       4.1736     -0.00000
     12       5.3009     -0.00000
     13       5.5955     -0.00000
     14       6.4136     -0.00000
     15       7.0831     -0.00000
     16       8.3146     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9098      1.00000
      2      -0.8908      1.00000
      3      -0.8390      1.00000
      4      -0.0241      1.00000
      5       0.0107      1.00000
      6       0.0240      1.00000
      7       1.0699      1.00000
      8       1.0723      1.00000
      9       1.7849      1.00000
     10       2.6844      1.00267
     11       4.0942     -0.00000
     12       4.1127     -0.00000
     13       5.9750     -0.00000
     14       5.9949     -0.00000
     15       6.0319     -0.00000
     16       8.0308     -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  13.767  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.767  23.494  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.768   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  13.767   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.767  23.494   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.768   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
116.118 -62.019  -0.000  -0.054  -0.000   0.000  -0.027   0.000
-62.019  33.126   0.000   0.020   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.054   0.020  -0.000   1.721  -0.000   0.000  -0.264   0.000
 -0.000   0.000  -0.000  -0.000   2.090   0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.324  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.3956: real time    124.2577
    FORNL :  cpu time      0.4256: real time      0.4303
    FORCOR:  cpu time      1.9680: real time      1.9788
    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
 -----------------------------------------------------------------------------------------------
   -.136E-05 0.694E-05 0.183E+03   0.436E-13 0.276E-13 -.181E+03   0.379E-06 -.101E-04 -.131E+01
   0.218E-05 0.116E-04 0.911E+02   -.338E-14 0.204E-14 -.911E+02   -.100E-05 -.822E-05 0.848E-01
   0.208E-05 -.203E-05 -.345E+00   -.145E-12 -.823E-13 0.299E+00   -.269E-05 0.681E-06 0.606E-02
   -.341E-05 0.748E-05 -.920E+02   0.137E-12 0.805E-13 0.920E+02   0.580E-05 -.525E-05 0.131E+00
   -.128E-04 0.796E-06 -.181E+03   -.420E-13 -.248E-13 0.180E+03   0.113E-04 -.881E-06 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.146E-04 0.257E-04 -.500E-01   -.971E-14 0.313E-14 0.000E+00   0.138E-04 -.238E-04 0.423E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.157776
      0.00000      0.00000      2.33311         0.000002      0.000004      0.084262
      1.42873      0.82488      4.66621        -0.000002     -0.000002     -0.038060
      2.85746      1.64976      6.99207         0.000003      0.000002      0.044486
      0.00000      0.00000      9.36342        -0.000002     -0.000000      0.067088
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.006192


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80251029 eV

  energy  without entropy=      -13.81241438  energy(sigma->0) =      -13.80581165
 
 d Force = 0.5247067E-03[ 0.498E-03, 0.551E-03]  d Energy = 0.5231081E-03 0.160E-05
 d Force = 0.1301125E+01[ 0.130E+01, 0.130E+01]  d Ewald  = 0.1301125E+01-0.573E-07


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


    POTLOK:  cpu time      1.9651: real time      1.9764


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.313E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.3542
 eigenvalue spectrum of G is  5.3542


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


    WAVPRE:  cpu time      0.0060: real time      0.0712
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0475: real time      0.0477
    POTLOK:  cpu time      1.9667: real time      1.9784
    EDDIAG:  cpu time    176.5313: real time    177.9597
    CHARGE:  cpu time      0.1722: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   2459.5568: real time   2480.7309


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


    POTLOK:  cpu time      0.7246: real time      0.7302
    SETDIJ:  cpu time      1.2299: real time      1.2352
    TRIAL :  cpu time    177.3174: real time    178.8003
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1721: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    179.4514: real time    180.9472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1547545E-02  (-0.1663025E-02)
 number of electron      15.0000000 magnetization       0.0000037
 augmentation part       -0.0009999 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -697.73419956
  -exchange      EXHF   =        33.26320352
  -V(xc)+E(xc)   XCENC  =       -83.55140697
  PAW double counting   =    101011.85971297  -100910.90220333
  entropy T*S    EENTRO =         0.00935143
  eigenvalues    EBANDS =       -34.69228851
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80095820 eV

  energy without entropy =      -13.81030963  energy(sigma->0) =      -13.80407534
  exchange ACFDT corr.  =         0.00123017  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7298
    SETDIJ:  cpu time      1.2300: real time      1.2356
    TRIAL :  cpu time    177.5461: real time    179.0328
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.6753: real time    181.1748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9295284E-03  (-0.1328629E-02)
 number of electron      15.0000000 magnetization       0.0000044
 augmentation part       -0.0009978 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -697.09564062
  -exchange      EXHF   =        33.25981285
  -V(xc)+E(xc)   XCENC  =       -83.55259277
  PAW double counting   =    101000.05229518  -100899.09469288
  entropy T*S    EENTRO =         0.00928769
  eigenvalues    EBANDS =       -35.32715696
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80188773 eV

  energy without entropy =      -13.81117542  energy(sigma->0) =      -13.80498362
  exchange ACFDT corr.  =         0.00115605  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7302
    SETDIJ:  cpu time      1.2319: real time      1.2371
    TRIAL :  cpu time    177.3362: real time    178.8228
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.4678: real time    180.9669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6835392E-03  (-0.6750354E-03)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0010025 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -696.75806733
  -exchange      EXHF   =        33.25721466
  -V(xc)+E(xc)   XCENC  =       -83.55351322
  PAW double counting   =    100994.65605970  -100893.69846535
  entropy T*S    EENTRO =         0.00932821
  eigenvalues    EBANDS =       -35.66182346
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80257127 eV

  energy without entropy =      -13.81189947  energy(sigma->0) =      -13.80568067
  exchange ACFDT corr.  =         0.00111625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7300
    SETDIJ:  cpu time      1.2297: real time      1.2349
    TRIAL :  cpu time    177.7599: real time    179.2437
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.8890: real time    181.3852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4234932E-03  (-0.2435085E-03)
 number of electron      15.0000000 magnetization       0.0000052
 augmentation part       -0.0010097 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -696.87200181
  -exchange      EXHF   =        33.25657994
  -V(xc)+E(xc)   XCENC  =       -83.55374275
  PAW double counting   =    100998.70191372  -100897.74435806
  entropy T*S    EENTRO =         0.00937662
  eigenvalues    EBANDS =       -35.54745005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80299476 eV

  energy without entropy =      -13.81237138  energy(sigma->0) =      -13.80612030
  exchange ACFDT corr.  =         0.00112817  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7297
    SETDIJ:  cpu time      1.2276: real time      1.2327
    TRIAL :  cpu time    177.7028: real time    179.1831
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1720: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    179.8289: real time    181.3219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629846E-03  (-0.1445056E-03)
 number of electron      15.0000000 magnetization       0.0000051
 augmentation part       -0.0010138 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -697.05026736
  -exchange      EXHF   =        33.25700309
  -V(xc)+E(xc)   XCENC  =       -83.55361556
  PAW double counting   =    101006.41588039  -100905.45844998
  entropy T*S    EENTRO =         0.00938094
  eigenvalues    EBANDS =       -35.36982098
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80315774 eV

  energy without entropy =      -13.81253868  energy(sigma->0) =      -13.80628472
  exchange ACFDT corr.  =         0.00114954  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2269: real time      1.2320
    TRIAL :  cpu time    177.7603: real time    179.2422
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.8868: real time    181.3808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8431196E-04  (-0.9885065E-04)
 number of electron      15.0000000 magnetization       0.0000048
 augmentation part       -0.0010139 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -697.06409661
  -exchange      EXHF   =        33.25740298
  -V(xc)+E(xc)   XCENC  =       -83.55349294
  PAW double counting   =    101015.01084096  -100914.05354191
  entropy T*S    EENTRO =         0.00936461
  eigenvalues    EBANDS =       -35.35647153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80324206 eV

  energy without entropy =      -13.81260667  energy(sigma->0) =      -13.80636359
  exchange ACFDT corr.  =         0.00115136  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7302
    SETDIJ:  cpu time      1.2426: real time      1.2478
    TRIAL :  cpu time    177.1462: real time    178.6268
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    179.2891: real time    180.7820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4893732E-04  (-0.3942076E-04)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0010105 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -697.00133364
  -exchange      EXHF   =        33.25757233
  -V(xc)+E(xc)   XCENC  =       -83.55343629
  PAW double counting   =    101025.31310419  -100924.35580439
  entropy T*S    EENTRO =         0.00935877
  eigenvalues    EBANDS =       -35.41949384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80329099 eV

  energy without entropy =      -13.81264977  energy(sigma->0) =      -13.80641059
  exchange ACFDT corr.  =         0.00114284  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2325: real time      1.2377
    TRIAL :  cpu time    177.2219: real time    178.6923
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.3538: real time    180.8364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2603023E-04  (-0.2309743E-04)
 number of electron      15.0000000 magnetization       0.0000044
 augmentation part       -0.0010054 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -696.99362700
  -exchange      EXHF   =        33.25773647
  -V(xc)+E(xc)   XCENC  =       -83.55337908
  PAW double counting   =    101038.29114919  -100937.33385059
  entropy T*S    EENTRO =         0.00936398
  eigenvalues    EBANDS =       -35.42744084
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80331702 eV

  energy without entropy =      -13.81268101  energy(sigma->0) =      -13.80643835
  exchange ACFDT corr.  =         0.00113882  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2416: real time      1.2468
    TRIAL :  cpu time    177.2487: real time    178.7289
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    179.3898: real time    180.8824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1797095E-04  (-0.1484616E-04)
 number of electron      15.0000000 magnetization       0.0000042
 augmentation part       -0.0009996 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -697.03351513
  -exchange      EXHF   =        33.25784239
  -V(xc)+E(xc)   XCENC  =       -83.55333955
  PAW double counting   =    101052.16056607  -100951.20329965
  entropy T*S    EENTRO =         0.00936514
  eigenvalues    EBANDS =       -35.38768914
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80333500 eV

  energy without entropy =      -13.81270013  energy(sigma->0) =      -13.80645671
  exchange ACFDT corr.  =         0.00114027  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7299
    SETDIJ:  cpu time      1.2338: real time      1.2390
    TRIAL :  cpu time    177.5059: real time    178.9862
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    176.6158: real time    178.0569
    CHARGE:  cpu time      0.1718: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    356.2546: real time    359.1881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9365787E-05  (-0.9576271E-05)
 number of electron      15.0000000 magnetization       0.0000041
 augmentation part       -0.0009941 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.36535180
  -Hartree energ DENC   =      -697.05241562
  -exchange      EXHF   =        33.25766929
  -V(xc)+E(xc)   XCENC  =       -83.55335137
  PAW double counting   =    101064.35267668  -100963.39538724
  entropy T*S    EENTRO =         0.00935819
  eigenvalues    EBANDS =       -35.36876657
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80334436 eV

  energy without entropy =      -13.81270255  energy(sigma->0) =      -13.80646376
  exchange ACFDT corr.  =         0.00113849  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9882


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8416       2 -69.8606       3 -69.7505       4 -69.8743       5 -69.8467
 
 
 
 E-fermi :   3.1445     XC(G=0):  -5.1227     alpha+bet : -8.9779

 Fermi energy:         3.1445318490

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9019      1.00000
      2     -10.0218      1.00000
      3      -8.6123      1.00000
      4      -6.7621      1.00000
      5      -4.3554      1.00000
      6      -1.5866      1.00000
      7       1.5559      1.00000
      8       4.6157     -0.00000
      9       5.4196     -0.00000
     10       7.9279     -0.00000
     11       7.9843     -0.00000
     12      11.8982      0.00000
     13      12.1712      0.00000
     14      16.0573      0.00000
     15      16.2004      0.00000
     16      16.3601      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.6498      1.00000
      3      -8.2388      1.00000
      4      -6.3848      1.00000
      5      -3.9706      1.00000
      6      -1.2104      1.00000
      7       1.9350      1.00000
      8       4.9391     -0.00000
      9       5.7291     -0.00000
     10       8.2229     -0.00000
     11       8.2744     -0.00000
     12      11.8340      0.00000
     13      12.1491      0.00000
     14      12.2778      0.00000
     15      12.8891      0.00000
     16      13.7517      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.6498      1.00000
      3      -8.2388      1.00000
      4      -6.3848      1.00000
      5      -3.9706      1.00000
      6      -1.2104      1.00000
      7       1.9350      1.00000
      8       4.9391     -0.00000
      9       5.7291     -0.00000
     10       8.2229     -0.00000
     11       8.2744     -0.00000
     12      11.8340      0.00000
     13      12.1490      0.00000
     14      12.2778      0.00000
     15      12.8875      0.00000
     16      13.7639      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.6498      1.00000
      3      -8.2388      1.00000
      4      -6.3848      1.00000
      5      -3.9706      1.00000
      6      -1.2104      1.00000
      7       1.9350      1.00000
      8       4.9391     -0.00000
      9       5.7291     -0.00000
     10       8.2229     -0.00000
     11       8.2744     -0.00000
     12      11.8340      0.00000
     13      12.1490      0.00000
     14      12.2778      0.00000
     15      12.8874      0.00000
     16      13.7053      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4181      1.00000
      2      -8.5331      1.00000
      3      -7.1181      1.00000
      4      -5.2527      1.00000
      5      -2.8202      1.00000
      6      -0.0878      1.00000
      7       3.0226      0.92379
      8       5.7771     -0.00000
      9       6.6034     -0.00000
     10       7.2955     -0.00000
     11       7.9005     -0.00000
     12       9.0676      0.00000
     13       9.1833      0.00000
     14       9.4360      0.00000
     15      10.7158      0.00000
     16      12.3901      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4181      1.00000
      2      -8.5331      1.00000
      3      -7.1181      1.00000
      4      -5.2527      1.00000
      5      -2.8202      1.00000
      6      -0.0878      1.00000
      7       3.0226      0.92378
      8       5.7771     -0.00000
      9       6.6034     -0.00000
     10       7.2955     -0.00000
     11       7.9005     -0.00000
     12       9.0676      0.00000
     13       9.1833      0.00000
     14       9.4360      0.00000
     15      10.7158      0.00000
     16      12.1140      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4181      1.00000
      2      -8.5331      1.00000
      3      -7.1181      1.00000
      4      -5.2527      1.00000
      5      -2.8202      1.00000
      6      -0.0878      1.00000
      7       3.0226      0.92378
      8       5.7771     -0.00000
      9       6.6034     -0.00000
     10       7.2955     -0.00000
     11       7.9005     -0.00000
     12       9.0676      0.00000
     13       9.1833      0.00000
     14       9.4360      0.00000
     15      10.7158      0.00000
     16      12.0856      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5600      1.00000
      2      -6.6683      1.00000
      3      -5.2489      1.00000
      4      -3.3726      1.00000
      5      -0.9476      1.00000
      6       1.5829      1.00000
      7       2.5515      1.00011
      8       3.5006     -0.01539
      9       4.7859     -0.00000
     10       5.0978     -0.00000
     11       6.5145     -0.00000
     12       7.6448     -0.00000
     13       8.2215     -0.00000
     14       8.6926      0.00000
     15      10.5179      0.00000
     16      10.8252      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5600      1.00000
      2      -6.6683      1.00000
      3      -5.2489      1.00000
      4      -3.3726      1.00000
      5      -0.9476      1.00000
      6       1.5829      1.00000
      7       2.5515      1.00011
      8       3.5006     -0.01539
      9       4.7859     -0.00000
     10       5.0978     -0.00000
     11       6.5145     -0.00000
     12       7.6448     -0.00000
     13       8.2215     -0.00000
     14       8.6926      0.00000
     15      10.5155      0.00000
     16      10.8218      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5600      1.00000
      2      -6.6683      1.00000
      3      -5.2489      1.00000
      4      -3.3726      1.00000
      5      -0.9476      1.00000
      6       1.5829      1.00000
      7       2.5515      1.00011
      8       3.5006     -0.01539
      9       4.7859     -0.00000
     10       5.0978     -0.00000
     11       6.5145     -0.00000
     12       7.6448     -0.00000
     13       8.2215     -0.00000
     14       8.6926      0.00000
     15      10.5219      0.00000
     16      10.8478      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9487      1.00000
      2      -4.0515      1.00000
      3      -2.6489      1.00000
      4      -1.6027      1.00000
      5      -0.9865      1.00000
      6      -0.5939      1.00000
      7       0.7751      1.00000
      8       1.9833      1.00000
      9       2.7949      1.01625
     10       4.4027     -0.00000
     11       5.0824     -0.00000
     12       7.2223     -0.00000
     13       7.4924     -0.00000
     14       9.6822      0.00000
     15      10.0396      0.00000
     16      10.3559      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9487      1.00000
      2      -4.0515      1.00000
      3      -2.6489      1.00000
      4      -1.6027      1.00000
      5      -0.9865      1.00000
      6      -0.5939      1.00000
      7       0.7751      1.00000
      8       1.9833      1.00000
      9       2.7949      1.01625
     10       4.4027     -0.00000
     11       5.0824     -0.00000
     12       7.2223     -0.00000
     13       7.4924     -0.00000
     14       9.6814      0.00000
     15      10.0395      0.00000
     16      10.3560      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9487      1.00000
      2      -4.0515      1.00000
      3      -2.6489      1.00000
      4      -1.6027      1.00000
      5      -0.9865      1.00000
      6      -0.5939      1.00000
      7       0.7751      1.00000
      8       1.9833      1.00000
      9       2.7949      1.01625
     10       4.4027     -0.00000
     11       5.0824     -0.00000
     12       7.2223     -0.00000
     13       7.4924     -0.00000
     14       9.6815      0.00000
     15      10.0348      0.00000
     16      10.3535      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7892      1.00000
      2      -8.9055      1.00000
      3      -7.4917      1.00000
      4      -5.6300      1.00000
      5      -3.2028      1.00000
      6      -0.4599      1.00000
      7       2.6738      1.00219
      8       5.5580     -0.00000
      9       6.3398     -0.00000
     10       8.6938      0.00000
     11       8.7248      0.00000
     12       9.8844      0.00000
     13       9.9612      0.00000
     14      10.3772      0.00000
     15      10.5401      0.00000
     16      11.4144      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7892      1.00000
      2      -8.9055      1.00000
      3      -7.4917      1.00000
      4      -5.6300      1.00000
      5      -3.2028      1.00000
      6      -0.4599      1.00000
      7       2.6738      1.00219
      8       5.5580     -0.00000
      9       6.3398     -0.00000
     10       8.6938      0.00000
     11       8.7248      0.00000
     12       9.8844      0.00000
     13       9.9613      0.00000
     14      10.3769      0.00000
     15      10.5402      0.00000
     16      11.4100      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7892      1.00000
      2      -8.9055      1.00000
      3      -7.4917      1.00000
      4      -5.6300      1.00000
      5      -3.2028      1.00000
      6      -0.4599      1.00000
      7       2.6738      1.00219
      8       5.5580     -0.00000
      9       6.3398     -0.00000
     10       8.6938      0.00000
     11       8.7248      0.00000
     12       9.8844      0.00000
     13       9.9619      0.00000
     14      10.3777      0.00000
     15      10.5404      0.00000
     16      11.7198      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2146     -0.00000
     14       8.5864     -0.00000
     15       9.0318      0.00000
     16      10.1761      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2145     -0.00000
     14       8.5866     -0.00000
     15       9.0341      0.00000
     16      10.1080      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2145     -0.00000
     14       8.5865     -0.00000
     15       9.0312      0.00000
     16      10.0291      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2145     -0.00000
     14       8.5864     -0.00000
     15       9.0325      0.00000
     16      10.1608      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2145     -0.00000
     14       8.5864     -0.00000
     15       9.0610      0.00000
     16      10.0715      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2145     -0.00000
     14       8.5871     -0.00000
     15       9.0513      0.00000
     16      10.1028      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95018
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0864     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1360     -0.00000
     15       8.7985      0.00000
     16       9.4327      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95017
      9       3.4825     -0.01919
     10       4.8162     -0.00000
     11       6.0864     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1360     -0.00000
     15       8.8019      0.00000
     16       9.4328      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95017
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0864     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1367     -0.00000
     15       8.8099      0.00000
     16       9.4424      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95018
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0864     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1360     -0.00000
     15       8.8036      0.00000
     16       9.4472      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95018
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0864     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1362     -0.00000
     15       8.8291      0.00000
     16       9.4409      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95017
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0864     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1361     -0.00000
     15       8.7982      0.00000
     16       9.4461      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0938      1.00000
      2      -3.0716      1.00000
      3      -2.1972      1.00000
      4      -2.1870      1.00000
      5      -1.0373      1.00000
      6      -0.6415      1.00000
      7       0.9069      1.00000
      8       1.6466      1.00000
      9       3.5926     -0.00344
     10       3.7397     -0.00011
     11       5.7641     -0.00000
     12       6.2267     -0.00000
     13       6.7942     -0.00000
     14       7.6225     -0.00000
     15       8.8206      0.00000
     16       8.8786      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0938      1.00000
      2      -3.0716      1.00000
      3      -2.1972      1.00000
      4      -2.1870      1.00000
      5      -1.0373      1.00000
      6      -0.6415      1.00000
      7       0.9069      1.00000
      8       1.6466      1.00000
      9       3.5926     -0.00344
     10       3.7397     -0.00011
     11       5.7641     -0.00000
     12       6.2267     -0.00000
     13       6.7942     -0.00000
     14       7.6225     -0.00000
     15       8.8178      0.00000
     16       8.8810      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0938      1.00000
      2      -3.0716      1.00000
      3      -2.1972      1.00000
      4      -2.1870      1.00000
      5      -1.0373      1.00000
      6      -0.6415      1.00000
      7       0.9069      1.00000
      8       1.6466      1.00000
      9       3.5926     -0.00344
     10       3.7397     -0.00011
     11       5.7641     -0.00000
     12       6.2267     -0.00000
     13       6.7942     -0.00000
     14       7.6225     -0.00000
     15       8.8212      0.00000
     16       8.9034      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4432      1.00000
      2      -5.5462      1.00000
      3      -4.1273      1.00000
      4      -2.2503      1.00000
      5       0.1338      1.00000
      6       2.5196      1.00004
      7       3.4381     -0.02956
      8       3.7477     -0.00009
      9       4.4986     -0.00000
     10       4.5602     -0.00000
     11       5.5474     -0.00000
     12       5.9085     -0.00000
     13       6.4124     -0.00000
     14       7.3370     -0.00000
     15       8.0029     -0.00000
     16       8.8264      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4432      1.00000
      2      -5.5462      1.00000
      3      -4.1273      1.00000
      4      -2.2503      1.00000
      5       0.1338      1.00000
      6       2.5196      1.00004
      7       3.4381     -0.02956
      8       3.7477     -0.00009
      9       4.4986     -0.00000
     10       4.5602     -0.00000
     11       5.5474     -0.00000
     12       5.9085     -0.00000
     13       6.4124     -0.00000
     14       7.3376     -0.00000
     15       8.0160     -0.00000
     16       9.1406      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4432      1.00000
      2      -5.5462      1.00000
      3      -4.1273      1.00000
      4      -2.2503      1.00000
      5       0.1338      1.00000
      6       2.5196      1.00004
      7       3.4381     -0.02956
      8       3.7477     -0.00009
      9       4.4986     -0.00000
     10       4.5602     -0.00000
     11       5.5474     -0.00000
     12       5.9085     -0.00000
     13       6.4124     -0.00000
     14       7.3387     -0.00000
     15       8.0342     -0.00000
     16       9.1169      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01187
     10       3.5016     -0.01529
     11       4.1761     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3174     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01187
     10       3.5016     -0.01529
     11       4.1762     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.4201     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01186
     10       3.5016     -0.01529
     11       4.1761     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3008     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01187
     10       3.5016     -0.01529
     11       4.1761     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3062     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01187
     10       3.5016     -0.01529
     11       4.1761     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3180     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01186
     10       3.5016     -0.01528
     11       4.1761     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3053     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8976      1.00000
      2      -0.8776      1.00000
      3      -0.8267      1.00000
      4      -0.0130      1.00000
      5       0.0212      1.00000
      6       0.0368      1.00000
      7       1.0794      1.00000
      8       1.0803      1.00000
      9       1.7895      1.00000
     10       2.6857      1.00273
     11       4.0929     -0.00000
     12       4.1146     -0.00000
     13       5.9672     -0.00000
     14       5.9928     -0.00000
     15       6.0268     -0.00000
     16       8.0372     -0.00000
 Fermi energy:         3.1445318490

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9019      1.00000
      2     -10.0218      1.00000
      3      -8.6123      1.00000
      4      -6.7621      1.00000
      5      -4.3554      1.00000
      6      -1.5866      1.00000
      7       1.5559      1.00000
      8       4.6157     -0.00000
      9       5.4196     -0.00000
     10       7.9279     -0.00000
     11       7.9843     -0.00000
     12      11.8982      0.00000
     13      12.1712      0.00000
     14      16.0604      0.00000
     15      16.1339      0.00000
     16      16.7222      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.6498      1.00000
      3      -8.2388      1.00000
      4      -6.3848      1.00000
      5      -3.9706      1.00000
      6      -1.2104      1.00000
      7       1.9350      1.00000
      8       4.9391     -0.00000
      9       5.7291     -0.00000
     10       8.2229     -0.00000
     11       8.2744     -0.00000
     12      11.8340      0.00000
     13      12.1490      0.00000
     14      12.2778      0.00000
     15      12.8875      0.00000
     16      13.7053      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.6498      1.00000
      3      -8.2388      1.00000
      4      -6.3848      1.00000
      5      -3.9706      1.00000
      6      -1.2104      1.00000
      7       1.9350      1.00000
      8       4.9391     -0.00000
      9       5.7291     -0.00000
     10       8.2229     -0.00000
     11       8.2744     -0.00000
     12      11.8340      0.00000
     13      12.1490      0.00000
     14      12.2778      0.00000
     15      12.8875      0.00000
     16      13.7125      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.6498      1.00000
      3      -8.2388      1.00000
      4      -6.3848      1.00000
      5      -3.9706      1.00000
      6      -1.2104      1.00000
      7       1.9350      1.00000
      8       4.9391     -0.00000
      9       5.7291     -0.00000
     10       8.2229     -0.00000
     11       8.2744     -0.00000
     12      11.8340      0.00000
     13      12.1490      0.00000
     14      12.2778      0.00000
     15      12.8884      0.00000
     16      13.7231      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4181      1.00000
      2      -8.5331      1.00000
      3      -7.1181      1.00000
      4      -5.2527      1.00000
      5      -2.8202      1.00000
      6      -0.0878      1.00000
      7       3.0226      0.92377
      8       5.7771     -0.00000
      9       6.6034     -0.00000
     10       7.2955     -0.00000
     11       7.9005     -0.00000
     12       9.0676      0.00000
     13       9.1833      0.00000
     14       9.4360      0.00000
     15      10.7158      0.00000
     16      12.1931      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4181      1.00000
      2      -8.5331      1.00000
      3      -7.1181      1.00000
      4      -5.2527      1.00000
      5      -2.8202      1.00000
      6      -0.0878      1.00000
      7       3.0226      0.92377
      8       5.7771     -0.00000
      9       6.6034     -0.00000
     10       7.2955     -0.00000
     11       7.9005     -0.00000
     12       9.0676      0.00000
     13       9.1833      0.00000
     14       9.4360      0.00000
     15      10.7158      0.00000
     16      12.1860      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.4181      1.00000
      2      -8.5331      1.00000
      3      -7.1181      1.00000
      4      -5.2527      1.00000
      5      -2.8202      1.00000
      6      -0.0878      1.00000
      7       3.0226      0.92377
      8       5.7771     -0.00000
      9       6.6034     -0.00000
     10       7.2955     -0.00000
     11       7.9005     -0.00000
     12       9.0676      0.00000
     13       9.1833      0.00000
     14       9.4360      0.00000
     15      10.7158      0.00000
     16      12.4024      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5600      1.00000
      2      -6.6683      1.00000
      3      -5.2489      1.00000
      4      -3.3726      1.00000
      5      -0.9476      1.00000
      6       1.5829      1.00000
      7       2.5516      1.00011
      8       3.5006     -0.01538
      9       4.7859     -0.00000
     10       5.0978     -0.00000
     11       6.5145     -0.00000
     12       7.6448     -0.00000
     13       8.2215     -0.00000
     14       8.6927      0.00000
     15      10.5228      0.00000
     16      10.8455      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5600      1.00000
      2      -6.6683      1.00000
      3      -5.2489      1.00000
      4      -3.3726      1.00000
      5      -0.9476      1.00000
      6       1.5829      1.00000
      7       2.5516      1.00011
      8       3.5006     -0.01539
      9       4.7859     -0.00000
     10       5.0978     -0.00000
     11       6.5145     -0.00000
     12       7.6448     -0.00000
     13       8.2215     -0.00000
     14       8.6927      0.00000
     15      10.5169      0.00000
     16      10.8285      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5600      1.00000
      2      -6.6683      1.00000
      3      -5.2489      1.00000
      4      -3.3726      1.00000
      5      -0.9476      1.00000
      6       1.5829      1.00000
      7       2.5516      1.00011
      8       3.5006     -0.01539
      9       4.7859     -0.00000
     10       5.0978     -0.00000
     11       6.5145     -0.00000
     12       7.6448     -0.00000
     13       8.2215     -0.00000
     14       8.6927      0.00000
     15      10.5184      0.00000
     16      10.8347      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9487      1.00000
      2      -4.0515      1.00000
      3      -2.6489      1.00000
      4      -1.6027      1.00000
      5      -0.9865      1.00000
      6      -0.5939      1.00000
      7       0.7751      1.00000
      8       1.9833      1.00000
      9       2.7949      1.01625
     10       4.4027     -0.00000
     11       5.0824     -0.00000
     12       7.2223     -0.00000
     13       7.4924     -0.00000
     14       9.6820      0.00000
     15      10.0509      0.00000
     16      10.3535      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9487      1.00000
      2      -4.0515      1.00000
      3      -2.6489      1.00000
      4      -1.6027      1.00000
      5      -0.9865      1.00000
      6      -0.5939      1.00000
      7       0.7751      1.00000
      8       1.9833      1.00000
      9       2.7949      1.01625
     10       4.4027     -0.00000
     11       5.0824     -0.00000
     12       7.2223     -0.00000
     13       7.4924     -0.00000
     14       9.6819      0.00000
     15      10.0408      0.00000
     16      10.3564      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9487      1.00000
      2      -4.0515      1.00000
      3      -2.6489      1.00000
      4      -1.6027      1.00000
      5      -0.9865      1.00000
      6      -0.5939      1.00000
      7       0.7751      1.00000
      8       1.9833      1.00000
      9       2.7949      1.01625
     10       4.4027     -0.00000
     11       5.0824     -0.00000
     12       7.2223     -0.00000
     13       7.4924     -0.00000
     14       9.6817      0.00000
     15      10.0448      0.00000
     16      10.3555      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7892      1.00000
      2      -8.9055      1.00000
      3      -7.4917      1.00000
      4      -5.6300      1.00000
      5      -3.2028      1.00000
      6      -0.4599      1.00000
      7       2.6738      1.00219
      8       5.5580     -0.00000
      9       6.3398     -0.00000
     10       8.6938      0.00000
     11       8.7248      0.00000
     12       9.8843      0.00000
     13       9.9613      0.00000
     14      10.3770      0.00000
     15      10.5402      0.00000
     16      11.5430      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7892      1.00000
      2      -8.9055      1.00000
      3      -7.4917      1.00000
      4      -5.6300      1.00000
      5      -3.2028      1.00000
      6      -0.4599      1.00000
      7       2.6738      1.00219
      8       5.5580     -0.00000
      9       6.3398     -0.00000
     10       8.6938      0.00000
     11       8.7248      0.00000
     12       9.8843      0.00000
     13       9.9613      0.00000
     14      10.3769      0.00000
     15      10.5401      0.00000
     16      11.5291      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7892      1.00000
      2      -8.9055      1.00000
      3      -7.4917      1.00000
      4      -5.6300      1.00000
      5      -3.2028      1.00000
      6      -0.4599      1.00000
      7       2.6738      1.00219
      8       5.5580     -0.00000
      9       6.3398     -0.00000
     10       8.6938      0.00000
     11       8.7248      0.00000
     12       9.8843      0.00000
     13       9.9614      0.00000
     14      10.3770      0.00000
     15      10.5408      0.00000
     16      11.4035      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2146     -0.00000
     14       8.5864     -0.00000
     15       9.0335      0.00000
     16      10.1792      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2147     -0.00000
     14       8.5864     -0.00000
     15       9.0311      0.00000
     16      10.1402      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2146     -0.00000
     14       8.5894     -0.00000
     15       9.1265      0.00000
     16      10.1540      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2146     -0.00000
     14       8.5882     -0.00000
     15       9.0887      0.00000
     16      10.1102      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2146     -0.00000
     14       8.5873     -0.00000
     15       9.0960      0.00000
     16      10.1770      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.3040      1.00000
      2      -7.4148      1.00000
      3      -5.9965      1.00000
      4      -4.1221      1.00000
      5      -1.6840      1.00000
      6       1.0053      1.00000
      7       3.9077     -0.00000
      8       5.0946     -0.00000
      9       5.9593     -0.00000
     10       6.8716     -0.00000
     11       7.1884     -0.00000
     12       7.6192     -0.00000
     13       8.2146     -0.00000
     14       8.5890     -0.00000
     15       9.0579      0.00000
     16      10.1734      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95014
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0865     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1362     -0.00000
     15       8.7965      0.00000
     16       9.4329      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95017
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0865     -0.00000
     12       6.8202     -0.00000
     13       7.2699     -0.00000
     14       8.1371     -0.00000
     15       8.8232      0.00000
     16       9.4221      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95016
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0865     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1361     -0.00000
     15       8.8072      0.00000
     16       9.4354      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95015
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0865     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1362     -0.00000
     15       8.7973      0.00000
     16       9.4287      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95016
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0865     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1361     -0.00000
     15       8.8000      0.00000
     16       9.4440      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0696      1.00000
      2      -5.1725      1.00000
      3      -3.7555      1.00000
      4      -1.8898      1.00000
      5       0.2776      1.00000
      6       0.7050      1.00000
      7       1.7018      1.00000
      8       3.0107      0.95016
      9       3.4825     -0.01920
     10       4.8162     -0.00000
     11       6.0865     -0.00000
     12       6.8202     -0.00000
     13       7.2696     -0.00000
     14       8.1360     -0.00000
     15       8.8000      0.00000
     16       9.4420      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0938      1.00000
      2      -3.0716      1.00000
      3      -2.1973      1.00000
      4      -2.1870      1.00000
      5      -1.0373      1.00000
      6      -0.6415      1.00000
      7       0.9069      1.00000
      8       1.6466      1.00000
      9       3.5926     -0.00344
     10       3.7397     -0.00011
     11       5.7641     -0.00000
     12       6.2267     -0.00000
     13       6.7942     -0.00000
     14       7.6225     -0.00000
     15       8.8226      0.00000
     16       8.9167      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0938      1.00000
      2      -3.0716      1.00000
      3      -2.1972      1.00000
      4      -2.1870      1.00000
      5      -1.0373      1.00000
      6      -0.6415      1.00000
      7       0.9069      1.00000
      8       1.6466      1.00000
      9       3.5926     -0.00344
     10       3.7397     -0.00011
     11       5.7641     -0.00000
     12       6.2267     -0.00000
     13       6.7942     -0.00000
     14       7.6225     -0.00000
     15       8.8216      0.00000
     16       8.8813      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0938      1.00000
      2      -3.0716      1.00000
      3      -2.1972      1.00000
      4      -2.1870      1.00000
      5      -1.0373      1.00000
      6      -0.6415      1.00000
      7       0.9069      1.00000
      8       1.6466      1.00000
      9       3.5926     -0.00344
     10       3.7397     -0.00011
     11       5.7641     -0.00000
     12       6.2267     -0.00000
     13       6.7942     -0.00000
     14       7.6226     -0.00000
     15       8.8591      0.00000
     16       9.2060      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4432      1.00000
      2      -5.5462      1.00000
      3      -4.1273      1.00000
      4      -2.2503      1.00000
      5       0.1338      1.00000
      6       2.5196      1.00004
      7       3.4381     -0.02956
      8       3.7477     -0.00009
      9       4.4986     -0.00000
     10       4.5602     -0.00000
     11       5.5474     -0.00000
     12       5.9085     -0.00000
     13       6.4124     -0.00000
     14       7.3370     -0.00000
     15       8.0028     -0.00000
     16       8.9740      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4432      1.00000
      2      -5.5462      1.00000
      3      -4.1273      1.00000
      4      -2.2503      1.00000
      5       0.1338      1.00000
      6       2.5196      1.00004
      7       3.4381     -0.02956
      8       3.7477     -0.00009
      9       4.4986     -0.00000
     10       4.5602     -0.00000
     11       5.5474     -0.00000
     12       5.9084     -0.00000
     13       6.4124     -0.00000
     14       7.3368     -0.00000
     15       8.0033     -0.00000
     16       9.0731      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4432      1.00000
      2      -5.5462      1.00000
      3      -4.1273      1.00000
      4      -2.2503      1.00000
      5       0.1338      1.00000
      6       2.5196      1.00004
      7       3.4381     -0.02956
      8       3.7477     -0.00009
      9       4.4986     -0.00000
     10       4.5602     -0.00000
     11       5.5474     -0.00000
     12       5.9085     -0.00000
     13       6.4124     -0.00000
     14       7.3382     -0.00000
     15       8.0112     -0.00000
     16       8.8825      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01186
     10       3.5016     -0.01528
     11       4.1762     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.5117     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01187
     10       3.5016     -0.01529
     11       4.1761     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3079     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01187
     10       3.5016     -0.01528
     11       4.1762     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3182     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01186
     10       3.5016     -0.01528
     11       4.1761     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3222     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01187
     10       3.5016     -0.01528
     11       4.1761     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3263     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.8306      1.00000
      2      -2.9289      1.00000
      3      -1.5384      1.00000
      4      -0.4997      1.00000
      5       0.1043      1.00000
      6       0.4925      1.00000
      7       1.8381      1.00000
      8       2.5514      1.00011
      9       2.9650      1.01187
     10       3.5016     -0.01529
     11       4.1762     -0.00000
     12       5.3045     -0.00000
     13       5.5956     -0.00000
     14       6.4097     -0.00000
     15       7.0838     -0.00000
     16       8.3058     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8976      1.00000
      2      -0.8776      1.00000
      3      -0.8267      1.00000
      4      -0.0130      1.00000
      5       0.0212      1.00000
      6       0.0368      1.00000
      7       1.0794      1.00000
      8       1.0803      1.00000
      9       1.7895      1.00000
     10       2.6857      1.00273
     11       4.0929     -0.00000
     12       4.1146     -0.00000
     13       5.9672     -0.00000
     14       5.9928     -0.00000
     15       6.0268     -0.00000
     16       8.0292     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.494  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.065  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.494   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
116.113 -62.017  -0.000  -0.055  -0.000  -0.000  -0.027   0.000
-62.017  33.124   0.000   0.020   0.000   0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000   0.000
 -0.055   0.020  -0.000   1.721  -0.000   0.000  -0.264   0.000
 -0.000   0.000   0.000  -0.000   2.090  -0.000   0.000  -0.324
 -0.000   0.000  -0.324   0.000  -0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000   0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.6907: real time    124.5551
    FORNL :  cpu time      0.4244: real time      0.4291
    FORCOR:  cpu time      1.9756: real time      1.9863
    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
 -----------------------------------------------------------------------------------------------
   0.253E-05 0.474E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.484E-05 -.729E-05 -.131E+01
   0.584E-05 0.148E-04 0.909E+02   -.314E-14 0.212E-14 -.909E+02   -.438E-05 -.917E-05 0.852E-01
   0.283E-05 0.495E-05 -.535E+00   -.137E-12 -.837E-13 0.467E+00   -.288E-05 -.700E-05 0.301E-01
   -.135E-04 0.221E-04 -.920E+02   0.134E-12 0.816E-13 0.919E+02   0.212E-04 -.273E-04 0.136E+00
   -.166E-04 -.602E-05 -.181E+03   -.468E-13 -.245E-13 0.180E+03   0.137E-04 0.495E-05 0.110E+01
 -----------------------------------------------------------------------------------------------
   -.211E-04 0.424E-04 -.547E-01   -.971E-14 0.313E-14 0.000E+00   0.228E-04 -.458E-04 0.420E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000003     -0.000001     -0.152640
      0.00000      0.00000      2.33311         0.000001      0.000007      0.089627
      1.42873      0.82488      4.66621        -0.000002     -0.000002     -0.035311
      2.85746      1.64976      6.99652         0.000006     -0.000004      0.044096
      0.00000      0.00000      9.37395        -0.000003      0.000000      0.054227
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000005     -0.011344


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80334436 eV

  energy  without entropy=      -13.81270255  energy(sigma->0) =      -13.80646376
 
 d Force = 0.8359348E-03[ 0.767E-03, 0.905E-03]  d Energy = 0.8340697E-03 0.187E-05
 d Force = 0.2305586E+01[ 0.230E+01, 0.231E+01]  d Ewald  = 0.2305587E+01-0.137E-06


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


    POTLOK:  cpu time      1.9687: real time      1.9797


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.236E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  17.1791
 eigenvalue spectrum of G is 17.1791


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


    WAVPRE:  cpu time      0.0060: real time      0.0508
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0481: real time      0.0483
    POTLOK:  cpu time      1.9693: real time      1.9806
    EDDIAG:  cpu time    176.7451: real time    178.1839
    CHARGE:  cpu time      0.1726: real time      0.1741
 writing wavefunctions
     LOOP+:  cpu time   2280.0113: real time   2299.2477


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


    POTLOK:  cpu time      0.7264: real time      0.7324
    SETDIJ:  cpu time      1.2282: real time      1.2333
    TRIAL :  cpu time    177.6714: real time    179.1617
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.8056: real time    181.3092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4540814E-01  (-0.4390433E-01)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0019091 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -690.07353207
  -exchange      EXHF   =        33.22450989
  -V(xc)+E(xc)   XCENC  =       -83.56388302
  PAW double counting   =     99983.26027745   -99882.29901868
  entropy T*S    EENTRO =         0.00767117
  eigenvalues    EBANDS =       -32.19087220
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75792685 eV

  energy without entropy =      -13.76559802  energy(sigma->0) =      -13.76048391
  exchange ACFDT corr.  =         0.00055698  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7290
    SETDIJ:  cpu time      1.2283: real time      1.2338
    TRIAL :  cpu time    177.0873: real time    178.5771
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    179.2136: real time    180.7160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387415E-01  (-0.4493717E-01)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0018447 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.47247501
  -exchange      EXHF   =        33.21028166
  -V(xc)+E(xc)   XCENC  =       -83.56889321
  PAW double counting   =     99873.89537849   -99772.93383264
  entropy T*S    EENTRO =         0.00755062
  eigenvalues    EBANDS =       -34.78644160
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77180100 eV

  energy without entropy =      -13.77935163  energy(sigma->0) =      -13.77431788
  exchange ACFDT corr.  =        -0.00083099  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7296
    SETDIJ:  cpu time      1.2246: real time      1.2301
    TRIAL :  cpu time    177.5560: real time    179.0454
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1731: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    179.6803: real time    181.1824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1620091E-01  (-0.1892733E-01)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0018131 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -686.08910319
  -exchange      EXHF   =        33.20016939
  -V(xc)+E(xc)   XCENC  =       -83.57262989
  PAW double counting   =     99832.49630577   -99731.53466840
  entropy T*S    EENTRO =         0.00781866
  eigenvalues    EBANDS =       -36.17213637
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78800192 eV

  energy without entropy =      -13.79582058  energy(sigma->0) =      -13.79060814
  exchange ACFDT corr.  =         0.00029925  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7298
    SETDIJ:  cpu time      1.2256: real time      1.2307
    TRIAL :  cpu time    177.3728: real time    178.8562
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.4974: real time    180.9931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047631E-01  (-0.4492078E-02)
 number of electron      15.0000000 magnetization       0.0000024
 augmentation part       -0.0017936 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -686.55606745
  -exchange      EXHF   =        33.19750622
  -V(xc)+E(xc)   XCENC  =       -83.57362745
  PAW double counting   =     99843.66505546   -99742.70375685
  entropy T*S    EENTRO =         0.00805702
  eigenvalues    EBANDS =       -35.71191696
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79847823 eV

  energy without entropy =      -13.80653525  energy(sigma->0) =      -13.80116390
  exchange ACFDT corr.  =         0.00041154  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2268: real time      1.2321
    TRIAL :  cpu time    177.1018: real time    178.5825
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.2284: real time    180.7215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3067237E-02  (-0.3981718E-02)
 number of electron      15.0000000 magnetization       0.0000037
 augmentation part       -0.0017691 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.27290001
  -exchange      EXHF   =        33.19909674
  -V(xc)+E(xc)   XCENC  =       -83.57317888
  PAW double counting   =     99904.07658314   -99803.11578985
  entropy T*S    EENTRO =         0.00807906
  eigenvalues    EBANDS =       -34.99992377
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80154546 eV

  energy without entropy =      -13.80962452  energy(sigma->0) =      -13.80423848
  exchange ACFDT corr.  =         0.00054598  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2293: real time      1.2344
    TRIAL :  cpu time    177.5842: real time    179.0797
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.7121: real time    181.2202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1498328E-02  (-0.3414020E-02)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0017369 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.31014147
  -exchange      EXHF   =        33.20060839
  -V(xc)+E(xc)   XCENC  =       -83.57276109
  PAW double counting   =     99987.96610825   -99887.00569720
  entropy T*S    EENTRO =         0.00802317
  eigenvalues    EBANDS =       -34.96574987
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80304379 eV

  energy without entropy =      -13.81106696  energy(sigma->0) =      -13.80571818
  exchange ACFDT corr.  =         0.00060288  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7299
    SETDIJ:  cpu time      1.2281: real time      1.2335
    TRIAL :  cpu time    177.4751: real time    178.9539
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    179.6023: real time    181.0938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290141E-02  (-0.1175540E-02)
 number of electron      15.0000000 magnetization       0.0000051
 augmentation part       -0.0016955 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.04239247
  -exchange      EXHF   =        33.20108468
  -V(xc)+E(xc)   XCENC  =       -83.57259139
  PAW double counting   =    100083.07245877   -99982.11221937
  entropy T*S    EENTRO =         0.00801414
  eigenvalues    EBANDS =       -35.23520746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80433393 eV

  energy without entropy =      -13.81234807  energy(sigma->0) =      -13.80700531
  exchange ACFDT corr.  =         0.00054275  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7296
    SETDIJ:  cpu time      1.2290: real time      1.2345
    TRIAL :  cpu time    177.7785: real time    179.2775
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.9065: real time    181.4181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6951773E-03  (-0.4303555E-03)
 number of electron      15.0000000 magnetization       0.0000055
 augmentation part       -0.0016510 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.02747252
  -exchange      EXHF   =        33.20196137
  -V(xc)+E(xc)   XCENC  =       -83.57230115
  PAW double counting   =    100195.81968434  -100094.85953107
  entropy T*S    EENTRO =         0.00805979
  eigenvalues    EBANDS =       -35.25189436
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80502911 eV

  energy without entropy =      -13.81308890  energy(sigma->0) =      -13.80771571
  exchange ACFDT corr.  =         0.00053867  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7300
    SETDIJ:  cpu time      1.2349: real time      1.2404
    TRIAL :  cpu time    177.6863: real time    179.1852
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.8206: real time    181.3320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3325401E-03  (-0.4046142E-03)
 number of electron      15.0000000 magnetization       0.0000061
 augmentation part       -0.0016058 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.21194422
  -exchange      EXHF   =        33.20265658
  -V(xc)+E(xc)   XCENC  =       -83.57206101
  PAW double counting   =    100309.31254338  -100208.35242306
  entropy T*S    EENTRO =         0.00809266
  eigenvalues    EBANDS =       -35.06870325
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80536165 eV

  energy without entropy =      -13.81345431  energy(sigma->0) =      -13.80805920
  exchange ACFDT corr.  =         0.00055329  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7304
    SETDIJ:  cpu time      1.2348: real time      1.2399
    TRIAL :  cpu time    177.8830: real time    179.3839
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    180.0172: real time    181.5308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892612E-03  (-0.3158312E-03)
 number of electron      15.0000000 magnetization       0.0000065
 augmentation part       -0.0015617 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.29858633
  -exchange      EXHF   =        33.20259707
  -V(xc)+E(xc)   XCENC  =       -83.57207785
  PAW double counting   =    100411.77185536  -100310.81168765
  entropy T*S    EENTRO =         0.00808579
  eigenvalues    EBANDS =       -34.98225431
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80555091 eV

  energy without entropy =      -13.81363670  energy(sigma->0) =      -13.80824618
  exchange ACFDT corr.  =         0.00056962  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7298
    SETDIJ:  cpu time      1.2317: real time      1.2372
    TRIAL :  cpu time    176.6992: real time    178.1838
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    178.8302: real time    180.3273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604512E-03  (-0.1278987E-03)
 number of electron      15.0000000 magnetization       0.0000069
 augmentation part       -0.0015234 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.22030638
  -exchange      EXHF   =        33.20210270
  -V(xc)+E(xc)   XCENC  =       -83.57226697
  PAW double counting   =    100501.07837954  -100400.11816178
  entropy T*S    EENTRO =         0.00807605
  eigenvalues    EBANDS =       -35.06005440
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80571136 eV

  energy without entropy =      -13.81378742  energy(sigma->0) =      -13.80840338
  exchange ACFDT corr.  =         0.00056951  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7294
    SETDIJ:  cpu time      1.2299: real time      1.2351
    TRIAL :  cpu time    177.0340: real time    178.5173
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.1627: real time    180.6583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8519979E-04  (-0.4278762E-04)
 number of electron      15.0000000 magnetization       0.0000070
 augmentation part       -0.0014912 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.12214014
  -exchange      EXHF   =        33.20162184
  -V(xc)+E(xc)   XCENC  =       -83.57244240
  PAW double counting   =    100577.05485129  -100476.09456036
  entropy T*S    EENTRO =         0.00808289
  eigenvalues    EBANDS =       -35.15771298
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80579656 eV

  energy without entropy =      -13.81387945  energy(sigma->0) =      -13.80849086
  exchange ACFDT corr.  =         0.00056720  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7299
    SETDIJ:  cpu time      1.2313: real time      1.2365
    TRIAL :  cpu time    177.7394: real time    179.2332
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    179.8694: real time    181.3754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3283366E-04  (-0.3621542E-04)
 number of electron      15.0000000 magnetization       0.0000071
 augmentation part       -0.0014647 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.11363063
  -exchange      EXHF   =        33.20155100
  -V(xc)+E(xc)   XCENC  =       -83.57247770
  PAW double counting   =    100644.22128155  -100543.26105060
  entropy T*S    EENTRO =         0.00809810
  eigenvalues    EBANDS =       -35.16609604
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80582940 eV

  energy without entropy =      -13.81392750  energy(sigma->0) =      -13.80852876
  exchange ACFDT corr.  =         0.00057225  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7301
    SETDIJ:  cpu time      1.2323: real time      1.2375
    TRIAL :  cpu time    177.6765: real time    179.1541
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.8091: real time    181.2990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817720E-04  (-0.2287024E-04)
 number of electron      15.0000000 magnetization       0.0000070
 augmentation part       -0.0014427 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.15886979
  -exchange      EXHF   =        33.20172935
  -V(xc)+E(xc)   XCENC  =       -83.57243133
  PAW double counting   =    100702.76115256  -100601.80096198
  entropy T*S    EENTRO =         0.00810796
  eigenvalues    EBANDS =       -35.12107463
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80584757 eV

  energy without entropy =      -13.81395553  energy(sigma->0) =      -13.80855023
  exchange ACFDT corr.  =         0.00058090  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7301
    SETDIJ:  cpu time      1.2393: real time      1.2445
    TRIAL :  cpu time    177.3401: real time    178.8146
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.4792: real time    180.9660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194564E-04  (-0.9636337E-05)
 number of electron      15.0000000 magnetization       0.0000068
 augmentation part       -0.0014239 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.18330102
  -exchange      EXHF   =        33.20183548
  -V(xc)+E(xc)   XCENC  =       -83.57240601
  PAW double counting   =    100752.12026042  -100651.16011169
  entropy T*S    EENTRO =         0.00810811
  eigenvalues    EBANDS =       -35.09675480
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80585952 eV

  energy without entropy =      -13.81396763  energy(sigma->0) =      -13.80856222
  exchange ACFDT corr.  =         0.00058628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7296
    SETDIJ:  cpu time      1.2353: real time      1.2405
    TRIAL :  cpu time    177.2313: real time    178.7082
    CORREC:  cpu time      0.0020: real time      0.0020
    EDDIAG:  cpu time    176.4569: real time    177.9016
    CHARGE:  cpu time      0.1716: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    355.8217: real time    358.7555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7338735E-05  (-0.4778361E-05)
 number of electron      15.0000000 magnetization       0.0000066
 augmentation part       -0.0014076 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.29512590
  -Hartree energ DENC   =      -687.17401654
  -exchange      EXHF   =        33.20179156
  -V(xc)+E(xc)   XCENC  =       -83.57241864
  PAW double counting   =    100793.58980260  -100692.62970602
  entropy T*S    EENTRO =         0.00810667
  eigenvalues    EBANDS =       -35.10598256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80586686 eV

  energy without entropy =      -13.81397353  energy(sigma->0) =      -13.80856908
  exchange ACFDT corr.  =         0.00058716  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9723


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8280       2 -69.8397       3 -69.7581       4 -69.8887       5 -69.8615
 
 
 
 E-fermi :   3.1486     XC(G=0):  -5.1293     alpha+bet : -8.9779

 Fermi energy:         3.1485545847

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9847      1.00000
      3      -8.5920      1.00000
      4      -6.7625      1.00000
      5      -4.3835      1.00000
      6      -1.5943      1.00000
      7       1.5085      1.00000
      8       4.5762     -0.00000
      9       5.4108     -0.00000
     10       7.9195     -0.00000
     11       7.9621     -0.00000
     12      11.8911      0.00000
     13      12.1527      0.00000
     14      16.0928      0.00000
     15      16.1807      0.00000
     16      16.2644      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.6126      1.00000
      3      -8.2184      1.00000
      4      -6.3850      1.00000
      5      -3.9987      1.00000
      6      -1.2181      1.00000
      7       1.8879      1.00000
      8       4.9000     -0.00000
      9       5.7204     -0.00000
     10       8.2148     -0.00000
     11       8.2532     -0.00000
     12      11.8617      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8991      0.00000
     16      13.7697      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.6126      1.00000
      3      -8.2184      1.00000
      4      -6.3850      1.00000
      5      -3.9987      1.00000
      6      -1.2181      1.00000
      7       1.8879      1.00000
      8       4.9000     -0.00000
      9       5.7204     -0.00000
     10       8.2148     -0.00000
     11       8.2532     -0.00000
     12      11.8616      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8984      0.00000
     16      13.7903      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.6126      1.00000
      3      -8.2184      1.00000
      4      -6.3850      1.00000
      5      -3.9987      1.00000
      6      -1.2181      1.00000
      7       1.8879      1.00000
      8       4.9000     -0.00000
      9       5.7204     -0.00000
     10       8.2148     -0.00000
     11       8.2532     -0.00000
     12      11.8616      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8983      0.00000
     16      13.7262      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3786      1.00000
      2      -8.4954      1.00000
      3      -7.0970      1.00000
      4      -5.2525      1.00000
      5      -2.8481      1.00000
      6      -0.0950      1.00000
      7       2.9788      1.00027
      8       5.7489     -0.00000
      9       6.5971     -0.00000
     10       7.3205     -0.00000
     11       7.9331     -0.00000
     12       9.0663      0.00000
     13       9.1934      0.00000
     14       9.4219      0.00000
     15      10.7184      0.00000
     16      12.2774      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3786      1.00000
      2      -8.4954      1.00000
      3      -7.0970      1.00000
      4      -5.2525      1.00000
      5      -2.8481      1.00000
      6      -0.0950      1.00000
      7       2.9788      1.00027
      8       5.7489     -0.00000
      9       6.5971     -0.00000
     10       7.3205     -0.00000
     11       7.9331     -0.00000
     12       9.0663      0.00000
     13       9.1934      0.00000
     14       9.4219      0.00000
     15      10.7184      0.00000
     16      12.1313      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3786      1.00000
      2      -8.4954      1.00000
      3      -7.0970      1.00000
      4      -5.2525      1.00000
      5      -2.8481      1.00000
      6      -0.0950      1.00000
      7       2.9788      1.00027
      8       5.7489     -0.00000
      9       6.5971     -0.00000
     10       7.3205     -0.00000
     11       7.9331     -0.00000
     12       9.0663      0.00000
     13       9.1934      0.00000
     14       9.4219      0.00000
     15      10.7184      0.00000
     16      12.1135      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5199      1.00000
      2      -6.6296      1.00000
      3      -5.2265      1.00000
      4      -3.3711      1.00000
      5      -0.9732      1.00000
      6       1.5864      1.00000
      7       2.5818      1.00023
      8       3.5341     -0.01006
      9       4.8037     -0.00000
     10       5.0648     -0.00000
     11       6.5170     -0.00000
     12       7.6098     -0.00000
     13       8.2133     -0.00000
     14       8.6705      0.00000
     15      10.5078      0.00000
     16      10.8095      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5199      1.00000
      2      -6.6296      1.00000
      3      -5.2265      1.00000
      4      -3.3711      1.00000
      5      -0.9732      1.00000
      6       1.5864      1.00000
      7       2.5818      1.00023
      8       3.5341     -0.01006
      9       4.8037     -0.00000
     10       5.0648     -0.00000
     11       6.5170     -0.00000
     12       7.6098     -0.00000
     13       8.2133     -0.00000
     14       8.6705      0.00000
     15      10.5058      0.00000
     16      10.8037      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5199      1.00000
      2      -6.6296      1.00000
      3      -5.2265      1.00000
      4      -3.3711      1.00000
      5      -0.9732      1.00000
      6       1.5864      1.00000
      7       2.5818      1.00023
      8       3.5341     -0.01006
      9       4.8037     -0.00000
     10       5.0648     -0.00000
     11       6.5170     -0.00000
     12       7.6098     -0.00000
     13       8.2133     -0.00000
     14       8.6705      0.00000
     15      10.5116      0.00000
     16      10.8325      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9080      1.00000
      2      -4.0115      1.00000
      3      -2.6242      1.00000
      4      -1.5623      1.00000
      5      -0.9662      1.00000
      6      -0.5681      1.00000
      7       0.7918      1.00000
      8       1.9646      1.00000
      9       2.7951      1.01572
     10       4.3976     -0.00000
     11       5.0576     -0.00000
     12       7.1924     -0.00000
     13       7.4782     -0.00000
     14       9.6476      0.00000
     15      10.0235      0.00000
     16      10.3479      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9080      1.00000
      2      -4.0115      1.00000
      3      -2.6242      1.00000
      4      -1.5623      1.00000
      5      -0.9662      1.00000
      6      -0.5681      1.00000
      7       0.7918      1.00000
      8       1.9647      1.00000
      9       2.7951      1.01572
     10       4.3976     -0.00000
     11       5.0576     -0.00000
     12       7.1924     -0.00000
     13       7.4782     -0.00000
     14       9.6471      0.00000
     15      10.0236      0.00000
     16      10.3479      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9080      1.00000
      2      -4.0115      1.00000
      3      -2.6242      1.00000
      4      -1.5623      1.00000
      5      -0.9662      1.00000
      6      -0.5681      1.00000
      7       0.7918      1.00000
      8       1.9646      1.00000
      9       2.7951      1.01572
     10       4.3976     -0.00000
     11       5.0576     -0.00000
     12       7.1924     -0.00000
     13       7.4782     -0.00000
     14       9.6470      0.00000
     15      10.0208      0.00000
     16      10.3472      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7498      1.00000
      2      -8.8679      1.00000
      3      -7.4709      1.00000
      4      -5.6299      1.00000
      5      -3.2308      1.00000
      6      -0.4673      1.00000
      7       2.6283      1.00075
      8       5.5213     -0.00000
      9       6.3315     -0.00000
     10       8.6839      0.00000
     11       8.7251      0.00000
     12       9.9110      0.00000
     13       9.9840      0.00000
     14      10.4143      0.00000
     15      10.5744      0.00000
     16      11.4287      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7498      1.00000
      2      -8.8679      1.00000
      3      -7.4709      1.00000
      4      -5.6299      1.00000
      5      -3.2308      1.00000
      6      -0.4673      1.00000
      7       2.6283      1.00075
      8       5.5213     -0.00000
      9       6.3315     -0.00000
     10       8.6839      0.00000
     11       8.7251      0.00000
     12       9.9110      0.00000
     13       9.9840      0.00000
     14      10.4143      0.00000
     15      10.5744      0.00000
     16      11.4257      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7498      1.00000
      2      -8.8679      1.00000
      3      -7.4709      1.00000
      4      -5.6299      1.00000
      5      -3.2308      1.00000
      6      -0.4673      1.00000
      7       2.6283      1.00075
      8       5.5213     -0.00000
      9       6.3315     -0.00000
     10       8.6839      0.00000
     11       8.7251      0.00000
     12       9.9110      0.00000
     13       9.9841      0.00000
     14      10.4145      0.00000
     15      10.5745      0.00000
     16      11.6563      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6087      0.00000
     15       9.0492      0.00000
     16      10.1626      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6087      0.00000
     15       9.0498      0.00000
     16      10.0812      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6087      0.00000
     15       9.0491      0.00000
     16      10.0047      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6087      0.00000
     15       9.0493      0.00000
     16      10.1299      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6087      0.00000
     15       9.0527      0.00000
     16      10.0542      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6087      0.00000
     15       9.0517      0.00000
     16      10.0715      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91972
      9       3.4834     -0.01964
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7757      0.00000
     16       9.4221      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91969
      9       3.4834     -0.01963
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7781      0.00000
     16       9.4221      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91971
      9       3.4834     -0.01963
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1536     -0.00000
     15       8.7794      0.00000
     16       9.4301      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91972
      9       3.4834     -0.01964
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7768      0.00000
     16       9.4347      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91972
      9       3.4834     -0.01963
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7899      0.00000
     16       9.4271      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91969
      9       3.4834     -0.01963
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7755      0.00000
     16       9.4349      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0530      1.00000
      2      -3.0303      1.00000
      3      -2.1562      1.00000
      4      -2.1467      1.00000
      5      -1.0092      1.00000
      6      -0.6186      1.00000
      7       0.9099      1.00000
      8       1.6472      1.00000
      9       3.5721     -0.00535
     10       3.7132     -0.00024
     11       5.7726     -0.00000
     12       6.2206     -0.00000
     13       6.8193     -0.00000
     14       7.6506     -0.00000
     15       8.7782      0.00000
     16       8.8883      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0530      1.00000
      2      -3.0303      1.00000
      3      -2.1562      1.00000
      4      -2.1466      1.00000
      5      -1.0092      1.00000
      6      -0.6186      1.00000
      7       0.9099      1.00000
      8       1.6472      1.00000
      9       3.5721     -0.00535
     10       3.7132     -0.00024
     11       5.7726     -0.00000
     12       6.2206     -0.00000
     13       6.8193     -0.00000
     14       7.6506     -0.00000
     15       8.7776      0.00000
     16       8.8888      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0530      1.00000
      2      -3.0303      1.00000
      3      -2.1562      1.00000
      4      -2.1466      1.00000
      5      -1.0092      1.00000
      6      -0.6186      1.00000
      7       0.9099      1.00000
      8       1.6472      1.00000
      9       3.5721     -0.00535
     10       3.7132     -0.00024
     11       5.7726     -0.00000
     12       6.2206     -0.00000
     13       6.8193     -0.00000
     14       7.6506     -0.00000
     15       8.7788      0.00000
     16       8.9014      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4028      1.00000
      2      -5.5069      1.00000
      3      -4.1043      1.00000
      4      -2.2481      1.00000
      5       0.1101      1.00000
      6       2.5293      1.00005
      7       3.4745     -0.02178
      8       3.7781     -0.00004
      9       4.5336     -0.00000
     10       4.5935     -0.00000
     11       5.5742     -0.00000
     12       5.9189     -0.00000
     13       6.3827     -0.00000
     14       7.3382     -0.00000
     15       8.0002     -0.00000
     16       8.7539      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4028      1.00000
      2      -5.5069      1.00000
      3      -4.1043      1.00000
      4      -2.2481      1.00000
      5       0.1101      1.00000
      6       2.5293      1.00005
      7       3.4745     -0.02178
      8       3.7781     -0.00004
      9       4.5336     -0.00000
     10       4.5935     -0.00000
     11       5.5742     -0.00000
     12       5.9189     -0.00000
     13       6.3826     -0.00000
     14       7.3383     -0.00000
     15       8.0014     -0.00000
     16       9.1190      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4028      1.00000
      2      -5.5069      1.00000
      3      -4.1043      1.00000
      4      -2.2481      1.00000
      5       0.1101      1.00000
      6       2.5293      1.00005
      7       3.4745     -0.02178
      8       3.7781     -0.00004
      9       4.5336     -0.00000
     10       4.5935     -0.00000
     11       5.5742     -0.00000
     12       5.9189     -0.00000
     13       6.3827     -0.00000
     14       7.3385     -0.00000
     15       8.0050     -0.00000
     16       9.0841      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5202      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99656
     10       3.5219     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2825     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5201      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99653
     10       3.5220     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.3643     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5201      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99654
     10       3.5219     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2711     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5202      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99657
     10       3.5219     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2717     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5201      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99655
     10       3.5219     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2779     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5201      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99654
     10       3.5220     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2716     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8571      1.00000
      2      -0.8335      1.00000
      3      -0.7859      1.00000
      4       0.0270      1.00000
      5       0.0587      1.00000
      6       0.0846      1.00000
      7       1.0995      1.00000
      8       1.1192      1.00000
      9       1.8067      1.00000
     10       2.6898      1.00276
     11       4.0876     -0.00000
     12       4.1158     -0.00000
     13       5.9314     -0.00000
     14       5.9806     -0.00000
     15       5.9962     -0.00000
     16       8.0331     -0.00000
 Fermi energy:         3.1485545847

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9847      1.00000
      3      -8.5920      1.00000
      4      -6.7625      1.00000
      5      -4.3835      1.00000
      6      -1.5943      1.00000
      7       1.5085      1.00000
      8       4.5762     -0.00000
      9       5.4108     -0.00000
     10       7.9195     -0.00000
     11       7.9621     -0.00000
     12      11.8911      0.00000
     13      12.1527      0.00000
     14      16.0895      0.00000
     15      16.1371      0.00000
     16      16.6605      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.6126      1.00000
      3      -8.2184      1.00000
      4      -6.3850      1.00000
      5      -3.9987      1.00000
      6      -1.2180      1.00000
      7       1.8879      1.00000
      8       4.9000     -0.00000
      9       5.7204     -0.00000
     10       8.2148     -0.00000
     11       8.2532     -0.00000
     12      11.8616      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8984      0.00000
     16      13.7261      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.6126      1.00000
      3      -8.2184      1.00000
      4      -6.3850      1.00000
      5      -3.9987      1.00000
      6      -1.2180      1.00000
      7       1.8879      1.00000
      8       4.9000     -0.00000
      9       5.7204     -0.00000
     10       8.2148     -0.00000
     11       8.2532     -0.00000
     12      11.8616      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8984      0.00000
     16      13.7330      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.6126      1.00000
      3      -8.2184      1.00000
      4      -6.3850      1.00000
      5      -3.9987      1.00000
      6      -1.2180      1.00000
      7       1.8879      1.00000
      8       4.9000     -0.00000
      9       5.7204     -0.00000
     10       8.2148     -0.00000
     11       8.2532     -0.00000
     12      11.8616      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8987      0.00000
     16      13.7353      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3786      1.00000
      2      -8.4954      1.00000
      3      -7.0970      1.00000
      4      -5.2524      1.00000
      5      -2.8481      1.00000
      6      -0.0950      1.00000
      7       2.9788      1.00026
      8       5.7489     -0.00000
      9       6.5971     -0.00000
     10       7.3205     -0.00000
     11       7.9331     -0.00000
     12       9.0663      0.00000
     13       9.1934      0.00000
     14       9.4219      0.00000
     15      10.7184      0.00000
     16      12.1662      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3786      1.00000
      2      -8.4954      1.00000
      3      -7.0970      1.00000
      4      -5.2524      1.00000
      5      -2.8481      1.00000
      6      -0.0950      1.00000
      7       2.9788      1.00026
      8       5.7489     -0.00000
      9       6.5971     -0.00000
     10       7.3205     -0.00000
     11       7.9331     -0.00000
     12       9.0663      0.00000
     13       9.1934      0.00000
     14       9.4219      0.00000
     15      10.7184      0.00000
     16      12.1613      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3786      1.00000
      2      -8.4954      1.00000
      3      -7.0970      1.00000
      4      -5.2524      1.00000
      5      -2.8481      1.00000
      6      -0.0950      1.00000
      7       2.9788      1.00026
      8       5.7489     -0.00000
      9       6.5971     -0.00000
     10       7.3205     -0.00000
     11       7.9331     -0.00000
     12       9.0663      0.00000
     13       9.1934      0.00000
     14       9.4219      0.00000
     15      10.7184      0.00000
     16      12.2663      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5199      1.00000
      2      -6.6296      1.00000
      3      -5.2265      1.00000
      4      -3.3711      1.00000
      5      -0.9732      1.00000
      6       1.5864      1.00000
      7       2.5818      1.00023
      8       3.5341     -0.01006
      9       4.8037     -0.00000
     10       5.0648     -0.00000
     11       6.5170     -0.00000
     12       7.6098     -0.00000
     13       8.2133     -0.00000
     14       8.6705      0.00000
     15      10.5127      0.00000
     16      10.8265      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5199      1.00000
      2      -6.6296      1.00000
      3      -5.2265      1.00000
      4      -3.3711      1.00000
      5      -0.9732      1.00000
      6       1.5864      1.00000
      7       2.5818      1.00023
      8       3.5341     -0.01006
      9       4.8037     -0.00000
     10       5.0648     -0.00000
     11       6.5170     -0.00000
     12       7.6098     -0.00000
     13       8.2133     -0.00000
     14       8.6705      0.00000
     15      10.5076      0.00000
     16      10.8105      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5199      1.00000
      2      -6.6296      1.00000
      3      -5.2265      1.00000
      4      -3.3711      1.00000
      5      -0.9732      1.00000
      6       1.5864      1.00000
      7       2.5818      1.00023
      8       3.5341     -0.01006
      9       4.8037     -0.00000
     10       5.0648     -0.00000
     11       6.5170     -0.00000
     12       7.6098     -0.00000
     13       8.2133     -0.00000
     14       8.6705      0.00000
     15      10.5085      0.00000
     16      10.8185      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9080      1.00000
      2      -4.0115      1.00000
      3      -2.6242      1.00000
      4      -1.5623      1.00000
      5      -0.9662      1.00000
      6      -0.5681      1.00000
      7       0.7918      1.00000
      8       1.9647      1.00000
      9       2.7951      1.01572
     10       4.3976     -0.00000
     11       5.0577     -0.00000
     12       7.1924     -0.00000
     13       7.4782     -0.00000
     14       9.6472      0.00000
     15      10.0311      0.00000
     16      10.3472      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9080      1.00000
      2      -4.0115      1.00000
      3      -2.6242      1.00000
      4      -1.5623      1.00000
      5      -0.9662      1.00000
      6      -0.5681      1.00000
      7       0.7918      1.00000
      8       1.9646      1.00000
      9       2.7951      1.01572
     10       4.3976     -0.00000
     11       5.0577     -0.00000
     12       7.1924     -0.00000
     13       7.4782     -0.00000
     14       9.6474      0.00000
     15      10.0246      0.00000
     16      10.3481      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9080      1.00000
      2      -4.0115      1.00000
      3      -2.6242      1.00000
      4      -1.5623      1.00000
      5      -0.9662      1.00000
      6      -0.5681      1.00000
      7       0.7918      1.00000
      8       1.9647      1.00000
      9       2.7951      1.01572
     10       4.3976     -0.00000
     11       5.0577     -0.00000
     12       7.1924     -0.00000
     13       7.4782     -0.00000
     14       9.6470      0.00000
     15      10.0272      0.00000
     16      10.3478      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7498      1.00000
      2      -8.8679      1.00000
      3      -7.4709      1.00000
      4      -5.6299      1.00000
      5      -3.2308      1.00000
      6      -0.4673      1.00000
      7       2.6283      1.00075
      8       5.5213     -0.00000
      9       6.3315     -0.00000
     10       8.6839      0.00000
     11       8.7251      0.00000
     12       9.9110      0.00000
     13       9.9840      0.00000
     14      10.4143      0.00000
     15      10.5744      0.00000
     16      11.4884      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7498      1.00000
      2      -8.8679      1.00000
      3      -7.4709      1.00000
      4      -5.6299      1.00000
      5      -3.2308      1.00000
      6      -0.4673      1.00000
      7       2.6283      1.00075
      8       5.5213     -0.00000
      9       6.3315     -0.00000
     10       8.6839      0.00000
     11       8.7251      0.00000
     12       9.9110      0.00000
     13       9.9840      0.00000
     14      10.4143      0.00000
     15      10.5744      0.00000
     16      11.4603      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7498      1.00000
      2      -8.8679      1.00000
      3      -7.4709      1.00000
      4      -5.6299      1.00000
      5      -3.2308      1.00000
      6      -0.4673      1.00000
      7       2.6283      1.00075
      8       5.5213     -0.00000
      9       6.3315     -0.00000
     10       8.6839      0.00000
     11       8.7251      0.00000
     12       9.9110      0.00000
     13       9.9840      0.00000
     14      10.4143      0.00000
     15      10.5746      0.00000
     16      11.4220      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6087      0.00000
     15       9.0497      0.00000
     16      10.1657      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6087      0.00000
     15       9.0491      0.00000
     16      10.1177      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6091      0.00000
     15       9.0742      0.00000
     16      10.1325      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6089      0.00000
     15       9.0505      0.00000
     16      10.0881      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6088      0.00000
     15       9.0500      0.00000
     16      10.1621      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2642      1.00000
      2      -7.3765      1.00000
      3      -5.9747      1.00000
      4      -4.1212      1.00000
      5      -1.7111      1.00000
      6       0.9995      1.00000
      7       3.8816     -0.00000
      8       5.1185     -0.00000
      9       5.9918     -0.00000
     10       6.8532     -0.00000
     11       7.2052     -0.00000
     12       7.6132     -0.00000
     13       8.2384     -0.00000
     14       8.6090      0.00000
     15       9.0515      0.00000
     16      10.1573      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0286      0.91962
      9       3.4834     -0.01963
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7750      0.00000
     16       9.4216      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91974
      9       3.4834     -0.01964
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1536     -0.00000
     15       8.7875      0.00000
     16       9.4138      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91968
      9       3.4834     -0.01964
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7781      0.00000
     16       9.4231      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0286      0.91963
      9       3.4834     -0.01963
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7755      0.00000
     16       9.4183      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91966
      9       3.4834     -0.01964
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7773      0.00000
     16       9.4316      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0291      1.00000
      2      -5.1330      1.00000
      3      -3.7321      1.00000
      4      -1.8868      1.00000
      5       0.2753      1.00000
      6       0.7348      1.00000
      7       1.7287      1.00000
      8       3.0285      0.91971
      9       3.4834     -0.01964
     10       4.8197     -0.00000
     11       6.0672     -0.00000
     12       6.8149     -0.00000
     13       7.2813     -0.00000
     14       8.1535     -0.00000
     15       8.7765      0.00000
     16       9.4296      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0530      1.00000
      2      -3.0303      1.00000
      3      -2.1562      1.00000
      4      -2.1466      1.00000
      5      -1.0092      1.00000
      6      -0.6186      1.00000
      7       0.9099      1.00000
      8       1.6472      1.00000
      9       3.5721     -0.00535
     10       3.7132     -0.00024
     11       5.7726     -0.00000
     12       6.2206     -0.00000
     13       6.8193     -0.00000
     14       7.6506     -0.00000
     15       8.7817      0.00000
     16       8.9056      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0530      1.00000
      2      -3.0303      1.00000
      3      -2.1562      1.00000
      4      -2.1467      1.00000
      5      -1.0092      1.00000
      6      -0.6186      1.00000
      7       0.9099      1.00000
      8       1.6472      1.00000
      9       3.5721     -0.00535
     10       3.7132     -0.00024
     11       5.7726     -0.00000
     12       6.2206     -0.00000
     13       6.8193     -0.00000
     14       7.6506     -0.00000
     15       8.7795      0.00000
     16       8.8889      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0530      1.00000
      2      -3.0303      1.00000
      3      -2.1562      1.00000
      4      -2.1466      1.00000
      5      -1.0092      1.00000
      6      -0.6186      1.00000
      7       0.9099      1.00000
      8       1.6472      1.00000
      9       3.5721     -0.00535
     10       3.7132     -0.00024
     11       5.7726     -0.00000
     12       6.2206     -0.00000
     13       6.8193     -0.00000
     14       7.6506     -0.00000
     15       8.8621      0.00000
     16       9.0602      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4028      1.00000
      2      -5.5069      1.00000
      3      -4.1043      1.00000
      4      -2.2481      1.00000
      5       0.1101      1.00000
      6       2.5293      1.00005
      7       3.4745     -0.02178
      8       3.7781     -0.00004
      9       4.5336     -0.00000
     10       4.5935     -0.00000
     11       5.5742     -0.00000
     12       5.9189     -0.00000
     13       6.3827     -0.00000
     14       7.3383     -0.00000
     15       8.0002     -0.00000
     16       8.8564      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.4028      1.00000
      2      -5.5069      1.00000
      3      -4.1043      1.00000
      4      -2.2481      1.00000
      5       0.1101      1.00000
      6       2.5293      1.00005
      7       3.4745     -0.02178
      8       3.7781     -0.00004
      9       4.5336     -0.00000
     10       4.5935     -0.00000
     11       5.5742     -0.00000
     12       5.9189     -0.00000
     13       6.3827     -0.00000
     14       7.3382     -0.00000
     15       8.0002     -0.00000
     16       9.0255      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.4028      1.00000
      2      -5.5069      1.00000
      3      -4.1043      1.00000
      4      -2.2481      1.00000
      5       0.1101      1.00000
      6       2.5293      1.00005
      7       3.4745     -0.02178
      8       3.7781     -0.00004
      9       4.5336     -0.00000
     10       4.5935     -0.00000
     11       5.5742     -0.00000
     12       5.9189     -0.00000
     13       6.3827     -0.00000
     14       7.3383     -0.00000
     15       8.0003     -0.00000
     16       8.7771      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5201      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99650
     10       3.5220     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.4615     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5202      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99656
     10       3.5219     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2720     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5202      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99656
     10       3.5220     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2765     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5201      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99652
     10       3.5220     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2794     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5202      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99655
     10       3.5220     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2802     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7894      1.00000
      2      -2.8882      1.00000
      3      -1.5135      1.00000
      4      -0.4589      1.00000
      5       0.1251      1.00000
      6       0.5202      1.00000
      7       1.8545      1.00000
      8       2.5715      1.00017
      9       2.9836      0.99657
     10       3.5219     -0.01201
     11       4.1820     -0.00000
     12       5.3163     -0.00000
     13       5.5922     -0.00000
     14       6.3890     -0.00000
     15       7.0823     -0.00000
     16       8.2723     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8571      1.00000
      2      -0.8335      1.00000
      3      -0.7859      1.00000
      4       0.0270      1.00000
      5       0.0587      1.00000
      6       0.0846      1.00000
      7       1.0995      1.00000
      8       1.1192      1.00000
      9       1.8067      1.00000
     10       2.6898      1.00276
     11       4.0876     -0.00000
     12       4.1158     -0.00000
     13       5.9314     -0.00000
     14       5.9806     -0.00000
     15       5.9962     -0.00000
     16       8.0212     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.492  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.492   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.096 -62.008  -0.000  -0.059  -0.000   0.000  -0.026   0.000
-62.008  33.120   0.000   0.022   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.089  -0.000   0.000  -0.324   0.000  -0.000
 -0.059   0.022  -0.000   1.723  -0.000   0.000  -0.264   0.000
 -0.000   0.000   0.000  -0.000   2.089  -0.000   0.000  -0.324
  0.000  -0.000  -0.324   0.000  -0.000   0.050  -0.000   0.000
 -0.026   0.016   0.000  -0.264   0.000  -0.000   0.041   0.000
  0.000  -0.000  -0.000   0.000  -0.324   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.6362: real time    124.5015
    FORNL :  cpu time      0.4248: real time      0.4297
    FORCOR:  cpu time      1.9772: real time      1.9881
    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
 -----------------------------------------------------------------------------------------------
   -.936E-05 0.270E-04 0.182E+03   0.436E-13 0.276E-13 -.181E+03   0.798E-05 -.319E-04 -.131E+01
   -.299E-05 0.221E-04 0.901E+02   -.289E-14 0.226E-14 -.901E+02   0.561E-05 -.137E-04 0.938E-01
   0.143E-04 0.153E-05 -.136E+01   -.130E-12 -.775E-13 0.121E+01   -.158E-04 -.798E-05 0.140E+00
   0.393E-05 0.204E-04 -.915E+02   0.119E-12 0.750E-13 0.914E+02   -.367E-05 -.170E-04 0.122E+00
   -.402E-05 0.383E-04 -.179E+03   -.398E-13 -.242E-13 0.178E+03   0.293E-05 -.360E-04 0.954E+00
 -----------------------------------------------------------------------------------------------
   0.253E-05 0.115E-03 -.213E-01   -.971E-14 0.313E-14 0.000E+00   -.298E-05 -.107E-03 0.370E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000006     -0.141725
      0.00000      0.00000      2.33311         0.000003      0.000008      0.093165
      1.42873      0.82488      4.66621        -0.000001     -0.000008     -0.006974
      2.85746      1.64976      7.01776         0.000001      0.000003      0.048397
      0.00000      0.00000      9.41936        -0.000001      0.000002      0.007136
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000005     -0.020876


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80586686 eV

  energy  without entropy=      -13.81397353  energy(sigma->0) =      -13.80856908
 
 d Force = 0.2375444E-02[ 0.135E-02, 0.340E-02]  d Energy = 0.2522498E-02-0.147E-03
 d Force = 0.1007022E+02[ 0.100E+02, 0.101E+02]  d Ewald  = 0.1007023E+02-0.102E-04


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


    POTLOK:  cpu time      1.9660: real time      1.9772


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.115E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  18.9740
 eigenvalue spectrum of G is 18.9740


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


    WAVPRE:  cpu time      0.0060: real time      0.0709
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0479: real time      0.0481
    POTLOK:  cpu time      1.9658: real time      1.9777
    EDDIAG:  cpu time    176.8951: real time    178.3304
    CHARGE:  cpu time      0.1722: real time      0.1736
 writing wavefunctions
     LOOP+:  cpu time   3357.0720: real time   3385.3945


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


    POTLOK:  cpu time      0.7252: real time      0.7312
    SETDIJ:  cpu time      1.2385: real time      1.2437
    TRIAL :  cpu time    176.9731: real time    178.4625
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.1157: real time    180.6195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2960834E-03  (-0.8186350E-03)
 number of electron      15.0000000 magnetization       0.0000053
 augmentation part       -0.0014217 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.61335061
  -exchange      EXHF   =        33.19972031
  -V(xc)+E(xc)   XCENC  =       -83.57305957
  PAW double counting   =    100816.05880400  -100715.09851305
  entropy T*S    EENTRO =         0.00793922
  eigenvalues    EBANDS =       -34.83816731
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80556344 eV

  energy without entropy =      -13.81350266  energy(sigma->0) =      -13.80820984
  exchange ACFDT corr.  =         0.00054995  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2399: real time      1.2452
    TRIAL :  cpu time    177.1851: real time    178.6592
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.3239: real time    180.8106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4945672E-05  (-0.1049692E-02)
 number of electron      15.0000000 magnetization       0.0000052
 augmentation part       -0.0014105 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.34608041
  -exchange      EXHF   =        33.19876212
  -V(xc)+E(xc)   XCENC  =       -83.57341321
  PAW double counting   =    100825.67637022  -100724.71604938
  entropy T*S    EENTRO =         0.00793013
  eigenvalues    EBANDS =       -35.10409235
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80555849 eV

  energy without entropy =      -13.81348862  energy(sigma->0) =      -13.80820187
  exchange ACFDT corr.  =         0.00053301  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7297
    SETDIJ:  cpu time      1.2333: real time      1.2388
    TRIAL :  cpu time    177.8101: real time    179.2925
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.9425: real time    181.4375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2488586E-03  (-0.4082467E-03)
 number of electron      15.0000000 magnetization       0.0000051
 augmentation part       -0.0013984 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.22805626
  -exchange      EXHF   =        33.19793778
  -V(xc)+E(xc)   XCENC  =       -83.57367536
  PAW double counting   =    100845.49991364  -100744.53962189
  entropy T*S    EENTRO =         0.00795457
  eigenvalues    EBANDS =       -35.22124070
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80580735 eV

  energy without entropy =      -13.81376191  energy(sigma->0) =      -13.80845887
  exchange ACFDT corr.  =         0.00052078  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2279: real time      1.2331
    TRIAL :  cpu time    177.2824: real time    178.7681
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1719: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    179.4085: real time    180.9070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924194E-03  (-0.4197290E-04)
 number of electron      15.0000000 magnetization       0.0000049
 augmentation part       -0.0013860 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.31598910
  -exchange      EXHF   =        33.19796281
  -V(xc)+E(xc)   XCENC  =       -83.57367474
  PAW double counting   =    100875.49152065  -100774.53121680
  entropy T*S    EENTRO =         0.00797891
  eigenvalues    EBANDS =       -35.13356245
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80599977 eV

  energy without entropy =      -13.81397868  energy(sigma->0) =      -13.80865941
  exchange ACFDT corr.  =         0.00053361  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7300
    SETDIJ:  cpu time      1.2278: real time      1.2329
    TRIAL :  cpu time    177.6850: real time    179.1723
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.8123: real time    181.3120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2586277E-04  (-0.6746622E-04)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0013736 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.40107907
  -exchange      EXHF   =        33.19811474
  -V(xc)+E(xc)   XCENC  =       -83.57362371
  PAW double counting   =    100906.93389413  -100805.97363553
  entropy T*S    EENTRO =         0.00798134
  eigenvalues    EBANDS =       -35.04868041
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80602563 eV

  energy without entropy =      -13.81400697  energy(sigma->0) =      -13.80868608
  exchange ACFDT corr.  =         0.00054556  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7297
    SETDIJ:  cpu time      1.2295: real time      1.2348
    TRIAL :  cpu time    177.6198: real time    179.1163
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.7484: real time    181.2576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4669433E-05  (-0.7870435E-04)
 number of electron      15.0000000 magnetization       0.0000043
 augmentation part       -0.0013620 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.38699135
  -exchange      EXHF   =        33.19807636
  -V(xc)+E(xc)   XCENC  =       -83.57363299
  PAW double counting   =    100934.64667606  -100833.68646841
  entropy T*S    EENTRO =         0.00797221
  eigenvalues    EBANDS =       -35.06267661
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80603030 eV

  energy without entropy =      -13.81400251  energy(sigma->0) =      -13.80868771
  exchange ACFDT corr.  =         0.00054687  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2382: real time      1.2437
    TRIAL :  cpu time    177.3796: real time    178.8640
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1715: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time    179.5160: real time    181.0132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2013572E-04  (-0.2543540E-04)
 number of electron      15.0000000 magnetization       0.0000041
 augmentation part       -0.0013518 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.34192867
  -exchange      EXHF   =        33.19803583
  -V(xc)+E(xc)   XCENC  =       -83.57365371
  PAW double counting   =    100958.91122758  -100857.95105517
  entropy T*S    EENTRO =         0.00797354
  eigenvalues    EBANDS =       -35.10765381
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80605044 eV

  energy without entropy =      -13.81402398  energy(sigma->0) =      -13.80870828
  exchange ACFDT corr.  =         0.00054369  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2370: real time      1.2422
    TRIAL :  cpu time    177.6760: real time    179.1531
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.8126: real time    181.3020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1258482E-04  (-0.4524093E-05)
 number of electron      15.0000000 magnetization       0.0000039
 augmentation part       -0.0013427 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.33374461
  -exchange      EXHF   =        33.19803490
  -V(xc)+E(xc)   XCENC  =       -83.57365236
  PAW double counting   =    100980.17410186  -100879.21392970
  entropy T*S    EENTRO =         0.00798076
  eigenvalues    EBANDS =       -35.11585196
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80606302 eV

  energy without entropy =      -13.81404378  energy(sigma->0) =      -13.80872327
  exchange ACFDT corr.  =         0.00054452  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time    177.7547: real time    179.2349
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    176.8865: real time    178.3322
    CHARGE:  cpu time      0.1722: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    356.7776: real time    359.7162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3334819E-05  (-0.6950152E-05)
 number of electron      15.0000000 magnetization       0.0000036
 augmentation part       -0.0013343 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.46962106
  -Hartree energ DENC   =      -686.35636440
  -exchange      EXHF   =        33.19813655
  -V(xc)+E(xc)   XCENC  =       -83.57363014
  PAW double counting   =    100999.34773972  -100898.38755293
  entropy T*S    EENTRO =         0.00798506
  eigenvalues    EBANDS =       -35.09334718
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80606636 eV

  energy without entropy =      -13.81405141  energy(sigma->0) =      -13.80872804
  exchange ACFDT corr.  =         0.00054815  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9570


 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 -69.8448       3 -69.7593       4 -69.8851       5 -69.8533
 
 
 
 E-fermi :   3.1479     XC(G=0):  -5.1295     alpha+bet : -8.9779

 Fermi energy:         3.1479113839

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8600      1.00000
      2      -9.9841      1.00000
      3      -8.5916      1.00000
      4      -6.7606      1.00000
      5      -4.3858      1.00000
      6      -1.5947      1.00000
      7       1.5043      1.00000
      8       4.5749     -0.00000
      9       5.4110     -0.00000
     10       7.9194     -0.00000
     11       7.9612     -0.00000
     12      11.8912      0.00000
     13      12.1517      0.00000
     14      16.0954      0.00000
     15      16.1615      0.00000
     16      16.2267      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4891      1.00000
      2      -9.6120      1.00000
      3      -8.2180      1.00000
      4      -6.3831      1.00000
      5      -4.0010      1.00000
      6      -1.2185      1.00000
      7       1.8837      1.00000
      8       4.8987     -0.00000
      9       5.7207     -0.00000
     10       8.2147     -0.00000
     11       8.2524     -0.00000
     12      11.8638      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8987      0.00000
     16      13.7682      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4891      1.00000
      2      -9.6120      1.00000
      3      -8.2180      1.00000
      4      -6.3831      1.00000
      5      -4.0010      1.00000
      6      -1.2185      1.00000
      7       1.8837      1.00000
      8       4.8987     -0.00000
      9       5.7207     -0.00000
     10       8.2147     -0.00000
     11       8.2524     -0.00000
     12      11.8638      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8982      0.00000
     16      13.7904      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4891      1.00000
      2      -9.6120      1.00000
      3      -8.2180      1.00000
      4      -6.3831      1.00000
      5      -4.0010      1.00000
      6      -1.2185      1.00000
      7       1.8837      1.00000
      8       4.8987     -0.00000
      9       5.7207     -0.00000
     10       8.2147     -0.00000
     11       8.2524     -0.00000
     12      11.8638      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8981      0.00000
     16      13.7264      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3758      1.00000
      2      -8.4948      1.00000
      3      -7.0966      1.00000
      4      -5.2505      1.00000
      5      -2.8504      1.00000
      6      -0.0953      1.00000
      7       2.9750      1.00449
      8       5.7479     -0.00000
      9       6.5976     -0.00000
     10       7.3226     -0.00000
     11       7.9334     -0.00000
     12       9.0664      0.00000
     13       9.1937      0.00000
     14       9.4211      0.00000
     15      10.7201      0.00000
     16      12.2462      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3758      1.00000
      2      -8.4948      1.00000
      3      -7.0966      1.00000
      4      -5.2505      1.00000
      5      -2.8504      1.00000
      6      -0.0953      1.00000
      7       2.9750      1.00449
      8       5.7479     -0.00000
      9       6.5976     -0.00000
     10       7.3226     -0.00000
     11       7.9334     -0.00000
     12       9.0664      0.00000
     13       9.1937      0.00000
     14       9.4211      0.00000
     15      10.7201      0.00000
     16      12.1293      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3758      1.00000
      2      -8.4948      1.00000
      3      -7.0966      1.00000
      4      -5.2505      1.00000
      5      -2.8504      1.00000
      6      -0.0953      1.00000
      7       2.9750      1.00449
      8       5.7479     -0.00000
      9       6.5976     -0.00000
     10       7.3226     -0.00000
     11       7.9334     -0.00000
     12       9.0664      0.00000
     13       9.1937      0.00000
     14       9.4211      0.00000
     15      10.7201      0.00000
     16      12.1143      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5171      1.00000
      2      -6.6290      1.00000
      3      -5.2261      1.00000
      4      -3.3691      1.00000
      5      -0.9754      1.00000
      6       1.5867      1.00000
      7       2.5841      1.00025
      8       3.5345     -0.00989
      9       4.8035     -0.00000
     10       5.0618     -0.00000
     11       6.5191     -0.00000
     12       7.6086     -0.00000
     13       8.2135     -0.00000
     14       8.6685      0.00000
     15      10.5070      0.00000
     16      10.8082      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5171      1.00000
      2      -6.6290      1.00000
      3      -5.2261      1.00000
      4      -3.3691      1.00000
      5      -0.9754      1.00000
      6       1.5867      1.00000
      7       2.5841      1.00025
      8       3.5345     -0.00989
      9       4.8035     -0.00000
     10       5.0618     -0.00000
     11       6.5191     -0.00000
     12       7.6086     -0.00000
     13       8.2135     -0.00000
     14       8.6685      0.00000
     15      10.5055      0.00000
     16      10.8028      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5171      1.00000
      2      -6.6290      1.00000
      3      -5.2261      1.00000
      4      -3.3691      1.00000
      5      -0.9754      1.00000
      6       1.5867      1.00000
      7       2.5841      1.00025
      8       3.5345     -0.00989
      9       4.8035     -0.00000
     10       5.0618     -0.00000
     11       6.5191     -0.00000
     12       7.6086     -0.00000
     13       8.2135     -0.00000
     14       8.6685      0.00000
     15      10.5103      0.00000
     16      10.8293      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9051      1.00000
      2      -4.0108      1.00000
      3      -2.6238      1.00000
      4      -1.5595      1.00000
      5      -0.9641      1.00000
      6      -0.5673      1.00000
      7       0.7922      1.00000
      8       1.9631      1.00000
      9       2.7967      1.01615
     10       4.3972     -0.00000
     11       5.0557     -0.00000
     12       7.1899     -0.00000
     13       7.4768     -0.00000
     14       9.6459      0.00000
     15      10.0214      0.00000
     16      10.3481      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9051      1.00000
      2      -4.0108      1.00000
      3      -2.6238      1.00000
      4      -1.5595      1.00000
      5      -0.9641      1.00000
      6      -0.5673      1.00000
      7       0.7922      1.00000
      8       1.9631      1.00000
      9       2.7967      1.01615
     10       4.3972     -0.00000
     11       5.0557     -0.00000
     12       7.1899     -0.00000
     13       7.4768     -0.00000
     14       9.6456      0.00000
     15      10.0215      0.00000
     16      10.3481      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9051      1.00000
      2      -4.0108      1.00000
      3      -2.6238      1.00000
      4      -1.5595      1.00000
      5      -0.9641      1.00000
      6      -0.5673      1.00000
      7       0.7922      1.00000
      8       1.9631      1.00000
      9       2.7967      1.01615
     10       4.3972     -0.00000
     11       5.0557     -0.00000
     12       7.1899     -0.00000
     13       7.4768     -0.00000
     14       9.6456      0.00000
     15      10.0192      0.00000
     16      10.3475      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7470      1.00000
      2      -8.8673      1.00000
      3      -7.4705      1.00000
      4      -5.6280      1.00000
      5      -3.2331      1.00000
      6      -0.4677      1.00000
      7       2.6243      1.00068
      8       5.5200     -0.00000
      9       6.3318     -0.00000
     10       8.6838      0.00000
     11       8.7256      0.00000
     12       9.9130      0.00000
     13       9.9849      0.00000
     14      10.4162      0.00000
     15      10.5746      0.00000
     16      11.4272      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7470      1.00000
      2      -8.8673      1.00000
      3      -7.4705      1.00000
      4      -5.6280      1.00000
      5      -3.2331      1.00000
      6      -0.4677      1.00000
      7       2.6243      1.00068
      8       5.5200     -0.00000
      9       6.3318     -0.00000
     10       8.6838      0.00000
     11       8.7256      0.00000
     12       9.9130      0.00000
     13       9.9849      0.00000
     14      10.4162      0.00000
     15      10.5747      0.00000
     16      11.4248      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7470      1.00000
      2      -8.8673      1.00000
      3      -7.4705      1.00000
      4      -5.6280      1.00000
      5      -3.2331      1.00000
      6      -0.4677      1.00000
      7       2.6243      1.00068
      8       5.5200     -0.00000
      9       6.3318     -0.00000
     10       8.6838      0.00000
     11       8.7256      0.00000
     12       9.9131      0.00000
     13       9.9849      0.00000
     14      10.4163      0.00000
     15      10.5747      0.00000
     16      11.6412      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6108      0.00000
     15       9.0498      0.00000
     16      10.1612      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6108      0.00000
     15       9.0500      0.00000
     16      10.0713      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6108      0.00000
     15       9.0498      0.00000
     16      10.0002      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6107      0.00000
     15       9.0498      0.00000
     16      10.1222      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6107      0.00000
     15       9.0514      0.00000
     16      10.0474      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6108      0.00000
     15       9.0507      0.00000
     16      10.0627      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91843
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7742      0.00000
     16       9.4211      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91841
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7758      0.00000
     16       9.4211      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91842
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7768      0.00000
     16       9.4283      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91843
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7751      0.00000
     16       9.4329      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91842
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7844      0.00000
     16       9.4257      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91841
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7742      0.00000
     16       9.4329      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0502      1.00000
      2      -3.0272      1.00000
      3      -2.1561      1.00000
      4      -2.1451      1.00000
      5      -1.0088      1.00000
      6      -0.6177      1.00000
      7       0.9121      1.00000
      8       1.6489      1.00000
      9       3.5707     -0.00543
     10       3.7104     -0.00025
     11       5.7735     -0.00000
     12       6.2201     -0.00000
     13       6.8213     -0.00000
     14       7.6510     -0.00000
     15       8.7734      0.00000
     16       8.8875      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0502      1.00000
      2      -3.0272      1.00000
      3      -2.1562      1.00000
      4      -2.1451      1.00000
      5      -1.0088      1.00000
      6      -0.6177      1.00000
      7       0.9121      1.00000
      8       1.6489      1.00000
      9       3.5707     -0.00543
     10       3.7104     -0.00025
     11       5.7735     -0.00000
     12       6.2201     -0.00000
     13       6.8213     -0.00000
     14       7.6510     -0.00000
     15       8.7729      0.00000
     16       8.8877      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0502      1.00000
      2      -3.0272      1.00000
      3      -2.1562      1.00000
      4      -2.1451      1.00000
      5      -1.0088      1.00000
      6      -0.6177      1.00000
      7       0.9121      1.00000
      8       1.6489      1.00000
      9       3.5707     -0.00543
     10       3.7104     -0.00025
     11       5.7735     -0.00000
     12       6.2201     -0.00000
     13       6.8213     -0.00000
     14       7.6510     -0.00000
     15       8.7738      0.00000
     16       8.8982      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3999      1.00000
      2      -5.5062      1.00000
      3      -4.1039      1.00000
      4      -2.2461      1.00000
      5       0.1081      1.00000
      6       2.5300      1.00006
      7       3.4772     -0.02082
      8       3.7804     -0.00004
      9       4.5337     -0.00000
     10       4.5944     -0.00000
     11       5.5746     -0.00000
     12       5.9188     -0.00000
     13       6.3797     -0.00000
     14       7.3401     -0.00000
     15       8.0019     -0.00000
     16       8.7475      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3999      1.00000
      2      -5.5062      1.00000
      3      -4.1039      1.00000
      4      -2.2461      1.00000
      5       0.1081      1.00000
      6       2.5300      1.00006
      7       3.4772     -0.02082
      8       3.7804     -0.00004
      9       4.5337     -0.00000
     10       4.5944     -0.00000
     11       5.5746     -0.00000
     12       5.9188     -0.00000
     13       6.3797     -0.00000
     14       7.3401     -0.00000
     15       8.0025     -0.00000
     16       9.1089      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3999      1.00000
      2      -5.5062      1.00000
      3      -4.1039      1.00000
      4      -2.2461      1.00000
      5       0.1081      1.00000
      6       2.5300      1.00006
      7       3.4772     -0.02082
      8       3.7804     -0.00004
      9       4.5337     -0.00000
     10       4.5944     -0.00000
     11       5.5746     -0.00000
     12       5.9188     -0.00000
     13       6.3797     -0.00000
     14       7.3402     -0.00000
     15       8.0041     -0.00000
     16       9.0677      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99446
     10       3.5240     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2775     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99445
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.3448     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99445
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2686     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99446
     10       3.5240     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2689     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99446
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2737     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99445
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2689     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8545      1.00000
      2      -0.8302      1.00000
      3      -0.7829      1.00000
      4       0.0292      1.00000
      5       0.0576      1.00000
      6       0.0864      1.00000
      7       1.0969      1.00000
      8       1.1232      1.00000
      9       1.8077      1.00000
     10       2.6921      1.00292
     11       4.0930     -0.00000
     12       4.1135     -0.00000
     13       5.9299     -0.00000
     14       5.9788     -0.00000
     15       5.9927     -0.00000
     16       8.0329     -0.00000
 Fermi energy:         3.1479113839

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8600      1.00000
      2      -9.9841      1.00000
      3      -8.5916      1.00000
      4      -6.7606      1.00000
      5      -4.3858      1.00000
      6      -1.5947      1.00000
      7       1.5043      1.00000
      8       4.5749     -0.00000
      9       5.4110     -0.00000
     10       7.9194     -0.00000
     11       7.9612     -0.00000
     12      11.8912      0.00000
     13      12.1517      0.00000
     14      16.0900      0.00000
     15      16.1324      0.00000
     16      16.6262      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4891      1.00000
      2      -9.6120      1.00000
      3      -8.2180      1.00000
      4      -6.3831      1.00000
      5      -4.0010      1.00000
      6      -1.2185      1.00000
      7       1.8837      1.00000
      8       4.8987     -0.00000
      9       5.7207     -0.00000
     10       8.2147     -0.00000
     11       8.2524     -0.00000
     12      11.8638      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8981      0.00000
     16      13.7264      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4891      1.00000
      2      -9.6120      1.00000
      3      -8.2180      1.00000
      4      -6.3831      1.00000
      5      -4.0010      1.00000
      6      -1.2185      1.00000
      7       1.8837      1.00000
      8       4.8987     -0.00000
      9       5.7207     -0.00000
     10       8.2147     -0.00000
     11       8.2524     -0.00000
     12      11.8638      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8981      0.00000
     16      13.7329      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4891      1.00000
      2      -9.6120      1.00000
      3      -8.2180      1.00000
      4      -6.3831      1.00000
      5      -4.0010      1.00000
      6      -1.2185      1.00000
      7       1.8837      1.00000
      8       4.8987     -0.00000
      9       5.7207     -0.00000
     10       8.2147     -0.00000
     11       8.2524     -0.00000
     12      11.8638      0.00000
     13      12.1621      0.00000
     14      12.2689      0.00000
     15      12.8984      0.00000
     16      13.7343      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3758      1.00000
      2      -8.4948      1.00000
      3      -7.0966      1.00000
      4      -5.2505      1.00000
      5      -2.8504      1.00000
      6      -0.0953      1.00000
      7       2.9750      1.00448
      8       5.7479     -0.00000
      9       6.5976     -0.00000
     10       7.3226     -0.00000
     11       7.9334     -0.00000
     12       9.0664      0.00000
     13       9.1937      0.00000
     14       9.4211      0.00000
     15      10.7201      0.00000
     16      12.1535      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3758      1.00000
      2      -8.4948      1.00000
      3      -7.0966      1.00000
      4      -5.2505      1.00000
      5      -2.8504      1.00000
      6      -0.0953      1.00000
      7       2.9750      1.00448
      8       5.7479     -0.00000
      9       6.5976     -0.00000
     10       7.3226     -0.00000
     11       7.9334     -0.00000
     12       9.0664      0.00000
     13       9.1937      0.00000
     14       9.4211      0.00000
     15      10.7201      0.00000
     16      12.1492      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3758      1.00000
      2      -8.4948      1.00000
      3      -7.0966      1.00000
      4      -5.2505      1.00000
      5      -2.8504      1.00000
      6      -0.0953      1.00000
      7       2.9750      1.00448
      8       5.7479     -0.00000
      9       6.5976     -0.00000
     10       7.3226     -0.00000
     11       7.9334     -0.00000
     12       9.0664      0.00000
     13       9.1937      0.00000
     14       9.4211      0.00000
     15      10.7201      0.00000
     16      12.2346      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5171      1.00000
      2      -6.6290      1.00000
      3      -5.2261      1.00000
      4      -3.3691      1.00000
      5      -0.9754      1.00000
      6       1.5867      1.00000
      7       2.5841      1.00025
      8       3.5345     -0.00989
      9       4.8035     -0.00000
     10       5.0618     -0.00000
     11       6.5191     -0.00000
     12       7.6086     -0.00000
     13       8.2135     -0.00000
     14       8.6685      0.00000
     15      10.5111      0.00000
     16      10.8234      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5171      1.00000
      2      -6.6290      1.00000
      3      -5.2261      1.00000
      4      -3.3691      1.00000
      5      -0.9754      1.00000
      6       1.5867      1.00000
      7       2.5841      1.00025
      8       3.5345     -0.00989
      9       4.8035     -0.00000
     10       5.0618     -0.00000
     11       6.5191     -0.00000
     12       7.6086     -0.00000
     13       8.2135     -0.00000
     14       8.6685      0.00000
     15      10.5070      0.00000
     16      10.8091      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5171      1.00000
      2      -6.6290      1.00000
      3      -5.2261      1.00000
      4      -3.3691      1.00000
      5      -0.9754      1.00000
      6       1.5867      1.00000
      7       2.5841      1.00025
      8       3.5345     -0.00989
      9       4.8035     -0.00000
     10       5.0618     -0.00000
     11       6.5191     -0.00000
     12       7.6086     -0.00000
     13       8.2135     -0.00000
     14       8.6685      0.00000
     15      10.5077      0.00000
     16      10.8163      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9051      1.00000
      2      -4.0108      1.00000
      3      -2.6238      1.00000
      4      -1.5595      1.00000
      5      -0.9641      1.00000
      6      -0.5673      1.00000
      7       0.7922      1.00000
      8       1.9631      1.00000
      9       2.7967      1.01615
     10       4.3972     -0.00000
     11       5.0557     -0.00000
     12       7.1899     -0.00000
     13       7.4768     -0.00000
     14       9.6457      0.00000
     15      10.0274      0.00000
     16      10.3476      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9051      1.00000
      2      -4.0108      1.00000
      3      -2.6238      1.00000
      4      -1.5595      1.00000
      5      -0.9641      1.00000
      6      -0.5673      1.00000
      7       0.7922      1.00000
      8       1.9631      1.00000
      9       2.7967      1.01615
     10       4.3972     -0.00000
     11       5.0557     -0.00000
     12       7.1899     -0.00000
     13       7.4768     -0.00000
     14       9.6458      0.00000
     15      10.0223      0.00000
     16      10.3483      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.9051      1.00000
      2      -4.0108      1.00000
      3      -2.6238      1.00000
      4      -1.5595      1.00000
      5      -0.9641      1.00000
      6      -0.5673      1.00000
      7       0.7922      1.00000
      8       1.9631      1.00000
      9       2.7967      1.01615
     10       4.3972     -0.00000
     11       5.0557     -0.00000
     12       7.1899     -0.00000
     13       7.4768     -0.00000
     14       9.6456      0.00000
     15      10.0244      0.00000
     16      10.3480      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7470      1.00000
      2      -8.8673      1.00000
      3      -7.4705      1.00000
      4      -5.6280      1.00000
      5      -3.2331      1.00000
      6      -0.4677      1.00000
      7       2.6243      1.00068
      8       5.5200     -0.00000
      9       6.3318     -0.00000
     10       8.6838      0.00000
     11       8.7256      0.00000
     12       9.9130      0.00000
     13       9.9849      0.00000
     14      10.4162      0.00000
     15      10.5747      0.00000
     16      11.4728      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7470      1.00000
      2      -8.8673      1.00000
      3      -7.4705      1.00000
      4      -5.6280      1.00000
      5      -3.2331      1.00000
      6      -0.4677      1.00000
      7       2.6243      1.00068
      8       5.5200     -0.00000
      9       6.3318     -0.00000
     10       8.6838      0.00000
     11       8.7256      0.00000
     12       9.9130      0.00000
     13       9.9849      0.00000
     14      10.4162      0.00000
     15      10.5746      0.00000
     16      11.4500      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7470      1.00000
      2      -8.8673      1.00000
      3      -7.4705      1.00000
      4      -5.6280      1.00000
      5      -3.2331      1.00000
      6      -0.4677      1.00000
      7       2.6243      1.00068
      8       5.5200     -0.00000
      9       6.3318     -0.00000
     10       8.6838      0.00000
     11       8.7256      0.00000
     12       9.9130      0.00000
     13       9.9849      0.00000
     14      10.4162      0.00000
     15      10.5748      0.00000
     16      11.4215      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6108      0.00000
     15       9.0501      0.00000
     16      10.1640      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6107      0.00000
     15       9.0498      0.00000
     16      10.1110      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6109      0.00000
     15       9.0636      0.00000
     16      10.1289      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6108      0.00000
     15       9.0503      0.00000
     16      10.0805      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6108      0.00000
     15       9.0500      0.00000
     16      10.1604      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2614      1.00000
      2      -7.3758      1.00000
      3      -5.9743      1.00000
      4      -4.1192      1.00000
      5      -1.7133      1.00000
      6       0.9992      1.00000
      7       3.8793     -0.00000
      8       5.1200     -0.00000
      9       5.9921     -0.00000
     10       6.8527     -0.00000
     11       7.2059     -0.00000
     12       7.6134     -0.00000
     13       8.2400     -0.00000
     14       8.6109      0.00000
     15       9.0506      0.00000
     16      10.1553      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7316      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91838
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7738      0.00000
     16       9.4207      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91841
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7828      0.00000
     16       9.4134      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91840
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7760      0.00000
     16       9.4223      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7316      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91838
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7741      0.00000
     16       9.4177      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91840
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7753      0.00000
     16       9.4300      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0262      1.00000
      2      -5.1323      1.00000
      3      -3.7317      1.00000
      4      -1.8847      1.00000
      5       0.2747      1.00000
      6       0.7368      1.00000
      7       1.7290      1.00000
      8       3.0287      0.91841
      9       3.4833     -0.01953
     10       4.8216     -0.00000
     11       6.0656     -0.00000
     12       6.8138     -0.00000
     13       7.2819     -0.00000
     14       8.1532     -0.00000
     15       8.7746      0.00000
     16       9.4281      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0502      1.00000
      2      -3.0272      1.00000
      3      -2.1562      1.00000
      4      -2.1451      1.00000
      5      -1.0088      1.00000
      6      -0.6177      1.00000
      7       0.9121      1.00000
      8       1.6489      1.00000
      9       3.5707     -0.00543
     10       3.7104     -0.00025
     11       5.7735     -0.00000
     12       6.2201     -0.00000
     13       6.8213     -0.00000
     14       7.6510     -0.00000
     15       8.7753      0.00000
     16       8.9019      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0502      1.00000
      2      -3.0272      1.00000
      3      -2.1561      1.00000
      4      -2.1451      1.00000
      5      -1.0088      1.00000
      6      -0.6177      1.00000
      7       0.9121      1.00000
      8       1.6489      1.00000
      9       3.5707     -0.00543
     10       3.7104     -0.00025
     11       5.7735     -0.00000
     12       6.2201     -0.00000
     13       6.8213     -0.00000
     14       7.6510     -0.00000
     15       8.7740      0.00000
     16       8.8881      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0502      1.00000
      2      -3.0272      1.00000
      3      -2.1562      1.00000
      4      -2.1451      1.00000
      5      -1.0088      1.00000
      6      -0.6177      1.00000
      7       0.9121      1.00000
      8       1.6489      1.00000
      9       3.5707     -0.00543
     10       3.7104     -0.00025
     11       5.7735     -0.00000
     12       6.2201     -0.00000
     13       6.8213     -0.00000
     14       7.6510     -0.00000
     15       8.8530      0.00000
     16       8.9806      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3999      1.00000
      2      -5.5062      1.00000
      3      -4.1039      1.00000
      4      -2.2461      1.00000
      5       0.1081      1.00000
      6       2.5300      1.00006
      7       3.4772     -0.02082
      8       3.7804     -0.00004
      9       4.5337     -0.00000
     10       4.5944     -0.00000
     11       5.5746     -0.00000
     12       5.9188     -0.00000
     13       6.3797     -0.00000
     14       7.3401     -0.00000
     15       8.0019     -0.00000
     16       8.8044      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3999      1.00000
      2      -5.5062      1.00000
      3      -4.1039      1.00000
      4      -2.2461      1.00000
      5       0.1081      1.00000
      6       2.5300      1.00006
      7       3.4772     -0.02082
      8       3.7804     -0.00004
      9       4.5337     -0.00000
     10       4.5944     -0.00000
     11       5.5746     -0.00000
     12       5.9188     -0.00000
     13       6.3797     -0.00000
     14       7.3401     -0.00000
     15       8.0019     -0.00000
     16       8.9718      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3999      1.00000
      2      -5.5062      1.00000
      3      -4.1039      1.00000
      4      -2.2461      1.00000
      5       0.1081      1.00000
      6       2.5300      1.00006
      7       3.4772     -0.02082
      8       3.7804     -0.00004
      9       4.5337     -0.00000
     10       4.5944     -0.00000
     11       5.5746     -0.00000
     12       5.9188     -0.00000
     13       6.3797     -0.00000
     14       7.3401     -0.00000
     15       8.0019     -0.00000
     16       8.7565      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99444
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.4461     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99445
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2691     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99446
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2726     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99444
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2748     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99445
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2753     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.8874      1.00000
      3      -1.5131      1.00000
      4      -0.4561      1.00000
      5       0.1274      1.00000
      6       0.5211      1.00000
      7       1.8548      1.00000
      8       2.5729      1.00019
      9       2.9842      0.99446
     10       3.5241     -0.01160
     11       4.1820     -0.00000
     12       5.3165     -0.00000
     13       5.5918     -0.00000
     14       6.3873     -0.00000
     15       7.0838     -0.00000
     16       8.2694     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8545      1.00000
      2      -0.8302      1.00000
      3      -0.7829      1.00000
      4       0.0292      1.00000
      5       0.0576      1.00000
      6       0.0864      1.00000
      7       1.0969      1.00000
      8       1.1232      1.00000
      9       1.8077      1.00000
     10       2.6921      1.00292
     11       4.0930     -0.00000
     12       4.1135     -0.00000
     13       5.9299     -0.00000
     14       5.9788     -0.00000
     15       5.9927     -0.00000
     16       8.0211     -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
116.094 -62.007  -0.000  -0.058  -0.000   0.000  -0.027   0.000
-62.007  33.119   0.000   0.022   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.089  -0.000  -0.000  -0.324   0.000   0.000
 -0.058   0.022  -0.000   1.723  -0.000   0.000  -0.264  -0.000
 -0.000   0.000  -0.000  -0.000   2.089   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.6177: real time    124.4866
    FORNL :  cpu time      0.4248: real time      0.4296
    FORCOR:  cpu time      1.9743: real time      1.9854
    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
 -----------------------------------------------------------------------------------------------
   -.713E-06 0.723E-05 0.182E+03   0.436E-13 0.276E-13 -.180E+03   0.173E-06 -.906E-05 -.131E+01
   0.197E-05 0.569E-05 0.900E+02   -.326E-14 0.210E-14 -.900E+02   -.471E-06 -.197E-05 0.940E-01
   0.644E-05 0.672E-05 -.144E+01   -.139E-12 -.776E-13 0.128E+01   -.739E-05 -.102E-04 0.154E+00
   -.551E-05 0.148E-04 -.913E+02   0.130E-12 0.722E-13 0.913E+02   0.772E-05 -.154E-04 0.110E+00
   -.223E-05 0.289E-05 -.179E+03   -.411E-13 -.211E-13 0.178E+03   0.199E-05 -.165E-05 0.971E+00
 -----------------------------------------------------------------------------------------------
   -.583E-06 0.391E-04 -.383E-01   -.971E-14 0.313E-14 0.000E+00   0.202E-05 -.383E-04 0.174E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000002     -0.137844
      0.00000      0.00000      2.33311         0.000000      0.000003      0.094669
      1.42873      0.82488      4.66621        -0.000002     -0.000004     -0.006266
      2.85746      1.64976      7.02132         0.000003      0.000000      0.032823
      0.00000      0.00000      9.42217        -0.000000      0.000002      0.016617
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000     -0.020130


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80606636 eV

  energy  without entropy=      -13.81405141  energy(sigma->0) =      -13.80872804
 
 d Force = 0.1780232E-03[ 0.164E-03, 0.192E-03]  d Energy = 0.1994978E-03-0.215E-04
 d Force = 0.8255048E+00[ 0.825E+00, 0.826E+00]  d Ewald  = 0.8255048E+00-0.198E-07


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


    POTLOK:  cpu time      1.9666: real time      1.9777


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.653E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7965
 eigenvalue spectrum of G is  1.7965


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


    WAVPRE:  cpu time      0.0060: real time      0.0743
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0481: real time      0.0483
    POTLOK:  cpu time      1.9671: real time      1.9787
    EDDIAG:  cpu time    176.7421: real time    178.1772
    CHARGE:  cpu time      0.1706: real time      0.1731
 writing wavefunctions
     LOOP+:  cpu time   2100.8946: real time   2119.6284


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


    POTLOK:  cpu time      0.7285: real time      0.7346
    SETDIJ:  cpu time      1.2376: real time      1.2426
    TRIAL :  cpu time    178.0980: real time    179.5854
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    180.2440: real time    181.7450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1321103E-02  (-0.5047055E-02)
 number of electron      15.0000000 magnetization       0.0000025
 augmentation part       -0.0013601 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.30035038
  -exchange      EXHF   =        33.19417028
  -V(xc)+E(xc)   XCENC  =       -83.57485711
  PAW double counting   =    100978.78109870  -100877.82051358
  entropy T*S    EENTRO =         0.00777926
  eigenvalues    EBANDS =       -34.96529389
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80474192 eV

  energy without entropy =      -13.81252118  energy(sigma->0) =      -13.80733501
  exchange ACFDT corr.  =         0.00048257  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7299
    SETDIJ:  cpu time      1.2355: real time      1.2410
    TRIAL :  cpu time    177.5466: real time    179.0461
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1714: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.6805: real time    181.1936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1067406E-02  (-0.7574719E-02)
 number of electron      15.0000000 magnetization       0.0000024
 augmentation part       -0.0013577 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.23961391
  -exchange      EXHF   =        33.19382888
  -V(xc)+E(xc)   XCENC  =       -83.57502691
  PAW double counting   =    100984.86563880  -100883.90510044
  entropy T*S    EENTRO =         0.00780533
  eigenvalues    EBANDS =       -35.02438340
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80367451 eV

  energy without entropy =      -13.81147984  energy(sigma->0) =      -13.80627629
  exchange ACFDT corr.  =         0.00047864  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7304
    SETDIJ:  cpu time      1.2292: real time      1.2344
    TRIAL :  cpu time    176.9626: real time    178.4652
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.0915: real time    180.6066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415539E-02  (-0.2519247E-02)
 number of electron      15.0000000 magnetization       0.0000023
 augmentation part       -0.0013564 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.18072668
  -exchange      EXHF   =        33.19280045
  -V(xc)+E(xc)   XCENC  =       -83.57531338
  PAW double counting   =    100989.40025830  -100888.43970957
  entropy T*S    EENTRO =         0.00781039
  eigenvalues    EBANDS =       -35.08340769
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80509005 eV

  energy without entropy =      -13.81290044  energy(sigma->0) =      -13.80769351
  exchange ACFDT corr.  =         0.00057311  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2283: real time      1.2335
    TRIAL :  cpu time    177.4097: real time    178.9123
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.5372: real time    181.0523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031268E-02  (-0.3345382E-04)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0013551 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.18351589
  -exchange      EXHF   =        33.19261524
  -V(xc)+E(xc)   XCENC  =       -83.57540672
  PAW double counting   =    100999.74833606  -100898.78785175
  entropy T*S    EENTRO =         0.00782150
  eigenvalues    EBANDS =       -35.08131183
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80612132 eV

  energy without entropy =      -13.81394282  energy(sigma->0) =      -13.80872849
  exchange ACFDT corr.  =         0.00049241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7294
    SETDIJ:  cpu time      1.2267: real time      1.2320
    TRIAL :  cpu time    177.5323: real time    179.0374
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1724: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.6578: real time    181.1758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1223088E-04  (-0.4439047E-03)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0013524 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.19774726
  -exchange      EXHF   =        33.19256156
  -V(xc)+E(xc)   XCENC  =       -83.57542818
  PAW double counting   =    101010.26521878  -100909.30474187
  entropy T*S    EENTRO =         0.00783297
  eigenvalues    EBANDS =       -35.06702128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80613355 eV

  energy without entropy =      -13.81396652  energy(sigma->0) =      -13.80874454
  exchange ACFDT corr.  =         0.00049937  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7300
    SETDIJ:  cpu time      1.2354: real time      1.2409
    TRIAL :  cpu time    177.1716: real time    178.6627
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    179.3067: real time    180.8107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5432552E-04  (-0.5538778E-03)
 number of electron      15.0000000 magnetization       0.0000017
 augmentation part       -0.0013484 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.19979594
  -exchange      EXHF   =        33.19251300
  -V(xc)+E(xc)   XCENC  =       -83.57542690
  PAW double counting   =    101021.36057547  -100920.40007433
  entropy T*S    EENTRO =         0.00783138
  eigenvalues    EBANDS =       -35.06490669
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80607922 eV

  energy without entropy =      -13.81391060  energy(sigma->0) =      -13.80868968
  exchange ACFDT corr.  =         0.00050373  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2287: real time      1.2342
    TRIAL :  cpu time    177.2826: real time    178.7774
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1731: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    179.4113: real time    180.9188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151786E-03  (-0.1570865E-03)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.0013441 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.20157701
  -exchange      EXHF   =        33.19267236
  -V(xc)+E(xc)   XCENC  =       -83.57538757
  PAW double counting   =    101033.76800749  -100932.80757001
  entropy T*S    EENTRO =         0.00783678
  eigenvalues    EBANDS =       -35.06337424
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80619440 eV

  energy without entropy =      -13.81403118  energy(sigma->0) =      -13.80880666
  exchange ACFDT corr.  =         0.00050459  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7301
    SETDIJ:  cpu time      1.2377: real time      1.2429
    TRIAL :  cpu time    177.1736: real time    178.6687
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.3102: real time    180.8181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7026363E-04  (-0.2084659E-05)
 number of electron      15.0000000 magnetization       0.0000014
 augmentation part       -0.0013400 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.20217399
  -exchange      EXHF   =        33.19268882
  -V(xc)+E(xc)   XCENC  =       -83.57537480
  PAW double counting   =    101044.46188511  -100943.50145624
  entropy T*S    EENTRO =         0.00784066
  eigenvalues    EBANDS =       -35.06287355
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80626467 eV

  energy without entropy =      -13.81410533  energy(sigma->0) =      -13.80887822
  exchange ACFDT corr.  =         0.00050750  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7298
    SETDIJ:  cpu time      1.2337: real time      1.2390
    TRIAL :  cpu time    177.3935: real time    178.8950
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.5263: real time    181.0405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1589491E-05  (-0.4155153E-04)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0013362 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.20624046
  -exchange      EXHF   =        33.19271281
  -V(xc)+E(xc)   XCENC  =       -83.57536612
  PAW double counting   =    101054.06651251  -100953.10607372
  entropy T*S    EENTRO =         0.00784193
  eigenvalues    EBANDS =       -35.05885193
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80626308 eV

  energy without entropy =      -13.81410501  energy(sigma->0) =      -13.80887706
  exchange ACFDT corr.  =         0.00050896  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7294
    SETDIJ:  cpu time      1.2325: real time      1.2377
    TRIAL :  cpu time    176.9455: real time    178.4268
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1721: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    179.0765: real time    180.5701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6076007E-06  (-0.4181458E-04)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0013325 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.20850080
  -exchange      EXHF   =        33.19273793
  -V(xc)+E(xc)   XCENC  =       -83.57536427
  PAW double counting   =    101062.51346799  -100961.55303647
  entropy T*S    EENTRO =         0.00784498
  eigenvalues    EBANDS =       -35.05661197
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80626247 eV

  energy without entropy =      -13.81410745  energy(sigma->0) =      -13.80887746
  exchange ACFDT corr.  =         0.00051028  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7299
    SETDIJ:  cpu time      1.2342: real time      1.2394
    TRIAL :  cpu time    177.1639: real time    178.6559
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.2975: real time    180.8020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1067332E-04  (-0.1027487E-04)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0013291 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.20535026
  -exchange      EXHF   =        33.19268866
  -V(xc)+E(xc)   XCENC  =       -83.57537867
  PAW double counting   =    101069.71343665  -100968.75300468
  entropy T*S    EENTRO =         0.00784582
  eigenvalues    EBANDS =       -35.05971302
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80627314 eV

  energy without entropy =      -13.81411896  energy(sigma->0) =      -13.80888842
  exchange ACFDT corr.  =         0.00051220  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2284: real time      1.2337
    TRIAL :  cpu time    177.2005: real time    178.6828
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    177.3407: real time    178.7923
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    356.6690: real time    359.6154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5349342E-05  (-0.7194474E-06)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0013261 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.29181895
  -Hartree energ DENC   =      -685.20278244
  -exchange      EXHF   =        33.19266413
  -V(xc)+E(xc)   XCENC  =       -83.57538692
  PAW double counting   =    101076.29139447  -100975.33096552
  entropy T*S    EENTRO =         0.00784705
  eigenvalues    EBANDS =       -35.06226037
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80627849 eV

  energy without entropy =      -13.81412554  energy(sigma->0) =      -13.80889417
  exchange ACFDT corr.  =         0.00051239  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0604


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8261       2 -69.8362       3 -69.7593       4 -69.8928       5 -69.8604
 
 
 
 E-fermi :   3.1480     XC(G=0):  -5.1302     alpha+bet : -8.9779

 Fermi energy:         3.1480238095

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8533      1.00000
      2      -9.9826      1.00000
      3      -8.5907      1.00000
      4      -6.7584      1.00000
      5      -4.3885      1.00000
      6      -1.5948      1.00000
      7       1.4986      1.00000
      8       4.5723     -0.00000
      9       5.4094     -0.00000
     10       7.9189     -0.00000
     11       7.9585     -0.00000
     12      11.8903      0.00000
     13      12.1499      0.00000
     14      16.1012      0.00000
     15      16.1482      0.00000
     16      16.1862      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4823      1.00000
      2      -9.6104      1.00000
      3      -8.2171      1.00000
      4      -6.3809      1.00000
      5      -4.0037      1.00000
      6      -1.2185      1.00000
      7       1.8781      1.00000
      8       4.8962     -0.00000
      9       5.7190     -0.00000
     10       8.2141     -0.00000
     11       8.2498     -0.00000
     12      11.8690      0.00000
     13      12.1624      0.00000
     14      12.2680      0.00000
     15      12.8987      0.00000
     16      13.7666      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4823      1.00000
      2      -9.6104      1.00000
      3      -8.2171      1.00000
      4      -6.3809      1.00000
      5      -4.0037      1.00000
      6      -1.2185      1.00000
      7       1.8781      1.00000
      8       4.8962     -0.00000
      9       5.7190     -0.00000
     10       8.2141     -0.00000
     11       8.2498     -0.00000
     12      11.8690      0.00000
     13      12.1624      0.00000
     14      12.2680      0.00000
     15      12.8984      0.00000
     16      13.7914      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4823      1.00000
      2      -9.6104      1.00000
      3      -8.2171      1.00000
      4      -6.3809      1.00000
      5      -4.0037      1.00000
      6      -1.2185      1.00000
      7       1.8781      1.00000
      8       4.8962     -0.00000
      9       5.7190     -0.00000
     10       8.2141     -0.00000
     11       8.2498     -0.00000
     12      11.8690      0.00000
     13      12.1624      0.00000
     14      12.2680      0.00000
     15      12.8984      0.00000
     16      13.7271      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3690      1.00000
      2      -8.4932      1.00000
      3      -7.0957      1.00000
      4      -5.2482      1.00000
      5      -2.8530      1.00000
      6      -0.0953      1.00000
      7       2.9698      1.00944
      8       5.7463     -0.00000
      9       6.5965     -0.00000
     10       7.3275     -0.00000
     11       7.9343     -0.00000
     12       9.0659      0.00000
     13       9.1945      0.00000
     14       9.4191      0.00000
     15      10.7221      0.00000
     16      12.2236      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3690      1.00000
      2      -8.4932      1.00000
      3      -7.0957      1.00000
      4      -5.2482      1.00000
      5      -2.8530      1.00000
      6      -0.0953      1.00000
      7       2.9698      1.00944
      8       5.7463     -0.00000
      9       6.5965     -0.00000
     10       7.3275     -0.00000
     11       7.9343     -0.00000
     12       9.0659      0.00000
     13       9.1945      0.00000
     14       9.4191      0.00000
     15      10.7221      0.00000
     16      12.1287      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3690      1.00000
      2      -8.4932      1.00000
      3      -7.0957      1.00000
      4      -5.2482      1.00000
      5      -2.8530      1.00000
      6      -0.0953      1.00000
      7       2.9698      1.00944
      8       5.7463     -0.00000
      9       6.5965     -0.00000
     10       7.3275     -0.00000
     11       7.9343     -0.00000
     12       9.0659      0.00000
     13       9.1945      0.00000
     14       9.4191      0.00000
     15      10.7221      0.00000
     16      12.1175      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5102      1.00000
      2      -6.6273      1.00000
      3      -5.2251      1.00000
      4      -3.3667      1.00000
      5      -0.9778      1.00000
      6       1.5880      1.00000
      7       2.5895      1.00029
      8       3.5359     -0.00963
      9       4.8032     -0.00000
     10       5.0579     -0.00000
     11       6.5215     -0.00000
     12       7.6064     -0.00000
     13       8.2118     -0.00000
     14       8.6663      0.00000
     15      10.5054      0.00000
     16      10.8055      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5102      1.00000
      2      -6.6273      1.00000
      3      -5.2251      1.00000
      4      -3.3667      1.00000
      5      -0.9778      1.00000
      6       1.5880      1.00000
      7       2.5895      1.00029
      8       3.5359     -0.00963
      9       4.8032     -0.00000
     10       5.0579     -0.00000
     11       6.5215     -0.00000
     12       7.6064     -0.00000
     13       8.2118     -0.00000
     14       8.6663      0.00000
     15      10.5045      0.00000
     16      10.8008      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5102      1.00000
      2      -6.6273      1.00000
      3      -5.2251      1.00000
      4      -3.3667      1.00000
      5      -0.9778      1.00000
      6       1.5880      1.00000
      7       2.5895      1.00029
      8       3.5359     -0.00963
      9       4.8032     -0.00000
     10       5.0579     -0.00000
     11       6.5215     -0.00000
     12       7.6064     -0.00000
     13       8.2118     -0.00000
     14       8.6663      0.00000
     15      10.5082      0.00000
     16      10.8236      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8981      1.00000
      2      -4.0091      1.00000
      3      -2.6227      1.00000
      4      -1.5524      1.00000
      5      -0.9612      1.00000
      6      -0.5658      1.00000
      7       0.7929      1.00000
      8       1.9612      1.00000
      9       2.7987      1.01660
     10       4.3971     -0.00000
     11       5.0535     -0.00000
     12       7.1863     -0.00000
     13       7.4756     -0.00000
     14       9.6432      0.00000
     15      10.0188      0.00000
     16      10.3465      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8981      1.00000
      2      -4.0091      1.00000
      3      -2.6227      1.00000
      4      -1.5524      1.00000
      5      -0.9612      1.00000
      6      -0.5658      1.00000
      7       0.7929      1.00000
      8       1.9612      1.00000
      9       2.7987      1.01660
     10       4.3971     -0.00000
     11       5.0535     -0.00000
     12       7.1863     -0.00000
     13       7.4756     -0.00000
     14       9.6431      0.00000
     15      10.0188      0.00000
     16      10.3465      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8981      1.00000
      2      -4.0091      1.00000
      3      -2.6227      1.00000
      4      -1.5524      1.00000
      5      -0.9612      1.00000
      6      -0.5658      1.00000
      7       0.7929      1.00000
      8       1.9612      1.00000
      9       2.7987      1.01660
     10       4.3971     -0.00000
     11       5.0535     -0.00000
     12       7.1863     -0.00000
     13       7.4756     -0.00000
     14       9.6431      0.00000
     15      10.0174      0.00000
     16      10.3462      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7402      1.00000
      2      -8.8657      1.00000
      3      -7.4696      1.00000
      4      -5.6257      1.00000
      5      -3.2358      1.00000
      6      -0.4678      1.00000
      7       2.6189      1.00060
      8       5.5176     -0.00000
      9       6.3302     -0.00000
     10       8.6829      0.00000
     11       8.7259      0.00000
     12       9.9183      0.00000
     13       9.9893      0.00000
     14      10.4183      0.00000
     15      10.5762      0.00000
     16      11.4248      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7402      1.00000
      2      -8.8657      1.00000
      3      -7.4696      1.00000
      4      -5.6257      1.00000
      5      -3.2358      1.00000
      6      -0.4678      1.00000
      7       2.6189      1.00060
      8       5.5176     -0.00000
      9       6.3302     -0.00000
     10       8.6829      0.00000
     11       8.7259      0.00000
     12       9.9183      0.00000
     13       9.9893      0.00000
     14      10.4183      0.00000
     15      10.5762      0.00000
     16      11.4232      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7402      1.00000
      2      -8.8657      1.00000
      3      -7.4696      1.00000
      4      -5.6257      1.00000
      5      -3.2358      1.00000
      6      -0.4678      1.00000
      7       2.6189      1.00060
      8       5.5176     -0.00000
      9       6.3302     -0.00000
     10       8.6829      0.00000
     11       8.7259      0.00000
     12       9.9183      0.00000
     13       9.9893      0.00000
     14      10.4183      0.00000
     15      10.5762      0.00000
     16      11.6099      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0513      0.00000
     16      10.1585      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0513      0.00000
     16      10.0578      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0512      0.00000
     16       9.9950      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0513      0.00000
     16      10.1120      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0515      0.00000
     16      10.0390      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0514      0.00000
     16      10.0521      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91672
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7723      0.00000
     16       9.4178      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91672
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7730      0.00000
     16       9.4184      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91672
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7738      0.00000
     16       9.4248      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91672
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7729      0.00000
     16       9.4290      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91672
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7789      0.00000
     16       9.4216      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91671
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7725      0.00000
     16       9.4287      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0429      1.00000
      2      -3.0203      1.00000
      3      -2.1548      1.00000
      4      -2.1427      1.00000
      5      -1.0079      1.00000
      6      -0.6164      1.00000
      7       0.9146      1.00000
      8       1.6510      1.00000
      9       3.5687     -0.00562
     10       3.7077     -0.00027
     11       5.7755     -0.00000
     12       6.2198     -0.00000
     13       6.8260     -0.00000
     14       7.6521     -0.00000
     15       8.7675      0.00000
     16       8.8864      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0429      1.00000
      2      -3.0203      1.00000
      3      -2.1548      1.00000
      4      -2.1427      1.00000
      5      -1.0079      1.00000
      6      -0.6164      1.00000
      7       0.9146      1.00000
      8       1.6510      1.00000
      9       3.5687     -0.00562
     10       3.7077     -0.00027
     11       5.7755     -0.00000
     12       6.2198     -0.00000
     13       6.8260     -0.00000
     14       7.6521     -0.00000
     15       8.7674      0.00000
     16       8.8860      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0429      1.00000
      2      -3.0203      1.00000
      3      -2.1548      1.00000
      4      -2.1427      1.00000
      5      -1.0079      1.00000
      6      -0.6164      1.00000
      7       0.9146      1.00000
      8       1.6510      1.00000
      9       3.5687     -0.00562
     10       3.7077     -0.00027
     11       5.7755     -0.00000
     12       6.2198     -0.00000
     13       6.8260     -0.00000
     14       7.6521     -0.00000
     15       8.7677      0.00000
     16       8.8933      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3930      1.00000
      2      -5.5046      1.00000
      3      -4.1029      1.00000
      4      -2.2436      1.00000
      5       0.1059      1.00000
      6       2.5320      1.00006
      7       3.4832     -0.01957
      8       3.7860     -0.00003
      9       4.5350     -0.00000
     10       4.5962     -0.00000
     11       5.5755     -0.00000
     12       5.9182     -0.00000
     13       6.3761     -0.00000
     14       7.3420     -0.00000
     15       8.0039     -0.00000
     16       8.7392      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3930      1.00000
      2      -5.5046      1.00000
      3      -4.1029      1.00000
      4      -2.2436      1.00000
      5       0.1059      1.00000
      6       2.5320      1.00006
      7       3.4832     -0.01957
      8       3.7860     -0.00003
      9       4.5350     -0.00000
     10       4.5962     -0.00000
     11       5.5755     -0.00000
     12       5.9182     -0.00000
     13       6.3761     -0.00000
     14       7.3420     -0.00000
     15       8.0040     -0.00000
     16       9.0934      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3930      1.00000
      2      -5.5046      1.00000
      3      -4.1029      1.00000
      4      -2.2436      1.00000
      5       0.1059      1.00000
      6       2.5320      1.00006
      7       3.4832     -0.01957
      8       3.7860     -0.00003
      9       4.5350     -0.00000
     10       4.5962     -0.00000
     11       5.5755     -0.00000
     12       5.9182     -0.00000
     13       6.3761     -0.00000
     14       7.3421     -0.00000
     15       8.0044     -0.00000
     16       9.0432      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99221
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2706     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99221
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.3185     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99220
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2648     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99221
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2647     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99221
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2676     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99220
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2648     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8461      1.00000
      2      -0.8243      1.00000
      3      -0.7756      1.00000
      4       0.0323      1.00000
      5       0.0596      1.00000
      6       0.0875      1.00000
      7       1.0973      1.00000
      8       1.1248      1.00000
      9       1.8090      1.00000
     10       2.6947      1.00308
     11       4.0931     -0.00000
     12       4.1169     -0.00000
     13       5.9264     -0.00000
     14       5.9782     -0.00000
     15       5.9886     -0.00000
     16       8.0326     -0.00000
 Fermi energy:         3.1480238095

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8533      1.00000
      2      -9.9826      1.00000
      3      -8.5907      1.00000
      4      -6.7584      1.00000
      5      -4.3885      1.00000
      6      -1.5948      1.00000
      7       1.4986      1.00000
      8       4.5723     -0.00000
      9       5.4094     -0.00000
     10       7.9189     -0.00000
     11       7.9585     -0.00000
     12      11.8903      0.00000
     13      12.1499      0.00000
     14      16.0949      0.00000
     15      16.1266      0.00000
     16      16.5739      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4823      1.00000
      2      -9.6104      1.00000
      3      -8.2171      1.00000
      4      -6.3809      1.00000
      5      -4.0037      1.00000
      6      -1.2185      1.00000
      7       1.8781      1.00000
      8       4.8962     -0.00000
      9       5.7190     -0.00000
     10       8.2141     -0.00000
     11       8.2498     -0.00000
     12      11.8690      0.00000
     13      12.1624      0.00000
     14      12.2680      0.00000
     15      12.8984      0.00000
     16      13.7271      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4823      1.00000
      2      -9.6104      1.00000
      3      -8.2171      1.00000
      4      -6.3809      1.00000
      5      -4.0037      1.00000
      6      -1.2185      1.00000
      7       1.8781      1.00000
      8       4.8962     -0.00000
      9       5.7190     -0.00000
     10       8.2141     -0.00000
     11       8.2498     -0.00000
     12      11.8690      0.00000
     13      12.1624      0.00000
     14      12.2680      0.00000
     15      12.8984      0.00000
     16      13.7332      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4823      1.00000
      2      -9.6104      1.00000
      3      -8.2171      1.00000
      4      -6.3809      1.00000
      5      -4.0037      1.00000
      6      -1.2185      1.00000
      7       1.8781      1.00000
      8       4.8962     -0.00000
      9       5.7190     -0.00000
     10       8.2141     -0.00000
     11       8.2498     -0.00000
     12      11.8690      0.00000
     13      12.1624      0.00000
     14      12.2680      0.00000
     15      12.8985      0.00000
     16      13.7337      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3690      1.00000
      2      -8.4932      1.00000
      3      -7.0957      1.00000
      4      -5.2482      1.00000
      5      -2.8530      1.00000
      6      -0.0953      1.00000
      7       2.9698      1.00945
      8       5.7463     -0.00000
      9       6.5965     -0.00000
     10       7.3275     -0.00000
     11       7.9343     -0.00000
     12       9.0659      0.00000
     13       9.1945      0.00000
     14       9.4191      0.00000
     15      10.7221      0.00000
     16      12.1451      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3690      1.00000
      2      -8.4932      1.00000
      3      -7.0957      1.00000
      4      -5.2482      1.00000
      5      -2.8530      1.00000
      6      -0.0953      1.00000
      7       2.9698      1.00945
      8       5.7463     -0.00000
      9       6.5965     -0.00000
     10       7.3275     -0.00000
     11       7.9343     -0.00000
     12       9.0659      0.00000
     13       9.1945      0.00000
     14       9.4191      0.00000
     15      10.7221      0.00000
     16      12.1409      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3690      1.00000
      2      -8.4932      1.00000
      3      -7.0957      1.00000
      4      -5.2482      1.00000
      5      -2.8530      1.00000
      6      -0.0953      1.00000
      7       2.9698      1.00945
      8       5.7463     -0.00000
      9       6.5965     -0.00000
     10       7.3275     -0.00000
     11       7.9343     -0.00000
     12       9.0659      0.00000
     13       9.1945      0.00000
     14       9.4191      0.00000
     15      10.7221      0.00000
     16      12.2136      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5102      1.00000
      2      -6.6273      1.00000
      3      -5.2251      1.00000
      4      -3.3667      1.00000
      5      -0.9778      1.00000
      6       1.5880      1.00000
      7       2.5895      1.00029
      8       3.5359     -0.00963
      9       4.8032     -0.00000
     10       5.0579     -0.00000
     11       6.5215     -0.00000
     12       7.6064     -0.00000
     13       8.2118     -0.00000
     14       8.6663      0.00000
     15      10.5089      0.00000
     16      10.8181      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5102      1.00000
      2      -6.6273      1.00000
      3      -5.2251      1.00000
      4      -3.3667      1.00000
      5      -0.9778      1.00000
      6       1.5880      1.00000
      7       2.5895      1.00029
      8       3.5359     -0.00963
      9       4.8032     -0.00000
     10       5.0579     -0.00000
     11       6.5215     -0.00000
     12       7.6064     -0.00000
     13       8.2118     -0.00000
     14       8.6663      0.00000
     15      10.5056      0.00000
     16      10.8060      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5102      1.00000
      2      -6.6273      1.00000
      3      -5.2251      1.00000
      4      -3.3667      1.00000
      5      -0.9778      1.00000
      6       1.5880      1.00000
      7       2.5895      1.00029
      8       3.5359     -0.00963
      9       4.8032     -0.00000
     10       5.0579     -0.00000
     11       6.5215     -0.00000
     12       7.6064     -0.00000
     13       8.2118     -0.00000
     14       8.6663      0.00000
     15      10.5062      0.00000
     16      10.8122      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8981      1.00000
      2      -4.0091      1.00000
      3      -2.6227      1.00000
      4      -1.5524      1.00000
      5      -0.9612      1.00000
      6      -0.5658      1.00000
      7       0.7929      1.00000
      8       1.9612      1.00000
      9       2.7987      1.01660
     10       4.3971     -0.00000
     11       5.0535     -0.00000
     12       7.1863     -0.00000
     13       7.4756     -0.00000
     14       9.6431      0.00000
     15      10.0226      0.00000
     16      10.3463      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8981      1.00000
      2      -4.0091      1.00000
      3      -2.6227      1.00000
      4      -1.5524      1.00000
      5      -0.9612      1.00000
      6      -0.5658      1.00000
      7       0.7929      1.00000
      8       1.9612      1.00000
      9       2.7987      1.01660
     10       4.3971     -0.00000
     11       5.0535     -0.00000
     12       7.1863     -0.00000
     13       7.4756     -0.00000
     14       9.6432      0.00000
     15      10.0194      0.00000
     16      10.3466      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8981      1.00000
      2      -4.0091      1.00000
      3      -2.6227      1.00000
      4      -1.5524      1.00000
      5      -0.9612      1.00000
      6      -0.5658      1.00000
      7       0.7929      1.00000
      8       1.9612      1.00000
      9       2.7987      1.01660
     10       4.3971     -0.00000
     11       5.0535     -0.00000
     12       7.1863     -0.00000
     13       7.4756     -0.00000
     14       9.6431      0.00000
     15      10.0207      0.00000
     16      10.3465      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7402      1.00000
      2      -8.8657      1.00000
      3      -7.4696      1.00000
      4      -5.6257      1.00000
      5      -3.2358      1.00000
      6      -0.4678      1.00000
      7       2.6189      1.00060
      8       5.5176     -0.00000
      9       6.3302     -0.00000
     10       8.6829      0.00000
     11       8.7259      0.00000
     12       9.9183      0.00000
     13       9.9893      0.00000
     14      10.4183      0.00000
     15      10.5762      0.00000
     16      11.4552      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7402      1.00000
      2      -8.8657      1.00000
      3      -7.4696      1.00000
      4      -5.6257      1.00000
      5      -3.2358      1.00000
      6      -0.4678      1.00000
      7       2.6189      1.00060
      8       5.5176     -0.00000
      9       6.3302     -0.00000
     10       8.6829      0.00000
     11       8.7259      0.00000
     12       9.9183      0.00000
     13       9.9893      0.00000
     14      10.4183      0.00000
     15      10.5762      0.00000
     16      11.4392      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7402      1.00000
      2      -8.8657      1.00000
      3      -7.4696      1.00000
      4      -5.6257      1.00000
      5      -3.2358      1.00000
      6      -0.4678      1.00000
      7       2.6189      1.00060
      8       5.5176     -0.00000
      9       6.3302     -0.00000
     10       8.6829      0.00000
     11       8.7259      0.00000
     12       9.9183      0.00000
     13       9.9893      0.00000
     14      10.4183      0.00000
     15      10.5763      0.00000
     16      11.4212      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0513      0.00000
     16      10.1611      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0512      0.00000
     16      10.1024      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6129      0.00000
     15       9.0547      0.00000
     16      10.1237      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0514      0.00000
     16      10.0691      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8764     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6128      0.00000
     15       9.0513      0.00000
     16      10.1576      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2545      1.00000
      2      -7.3742      1.00000
      3      -5.9734      1.00000
      4      -4.1168      1.00000
      5      -1.7159      1.00000
      6       0.9993      1.00000
      7       3.8765     -0.00000
      8       5.1243     -0.00000
      9       5.9930     -0.00000
     10       6.8519     -0.00000
     11       7.2069     -0.00000
     12       7.6120     -0.00000
     13       8.2448     -0.00000
     14       8.6129      0.00000
     15       9.0514      0.00000
     16      10.1519      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91670
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7722      0.00000
     16       9.4180      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91672
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7779      0.00000
     16       9.4121      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91671
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7734      0.00000
     16       9.4194      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91670
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7723      0.00000
     16       9.4155      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91671
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7728      0.00000
     16       9.4263      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0193      1.00000
      2      -5.1307      1.00000
      3      -3.7307      1.00000
      4      -1.8822      1.00000
      5       0.2754      1.00000
      6       0.7414      1.00000
      7       1.7300      1.00000
      8       3.0293      0.91671
      9       3.4836     -0.01947
     10       4.8240     -0.00000
     11       6.0637     -0.00000
     12       6.8135     -0.00000
     13       7.2839     -0.00000
     14       8.1534     -0.00000
     15       8.7725      0.00000
     16       9.4246      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0429      1.00000
      2      -3.0203      1.00000
      3      -2.1548      1.00000
      4      -2.1427      1.00000
      5      -1.0079      1.00000
      6      -0.6164      1.00000
      7       0.9146      1.00000
      8       1.6510      1.00000
      9       3.5688     -0.00562
     10       3.7077     -0.00027
     11       5.7755     -0.00000
     12       6.2198     -0.00000
     13       6.8260     -0.00000
     14       7.6521     -0.00000
     15       8.7685      0.00000
     16       8.8955      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0429      1.00000
      2      -3.0203      1.00000
      3      -2.1548      1.00000
      4      -2.1427      1.00000
      5      -1.0079      1.00000
      6      -0.6164      1.00000
      7       0.9146      1.00000
      8       1.6510      1.00000
      9       3.5687     -0.00562
     10       3.7077     -0.00027
     11       5.7755     -0.00000
     12       6.2198     -0.00000
     13       6.8260     -0.00000
     14       7.6521     -0.00000
     15       8.7678      0.00000
     16       8.8867      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0429      1.00000
      2      -3.0203      1.00000
      3      -2.1548      1.00000
      4      -2.1427      1.00000
      5      -1.0079      1.00000
      6      -0.6164      1.00000
      7       0.9146      1.00000
      8       1.6510      1.00000
      9       3.5687     -0.00562
     10       3.7077     -0.00027
     11       5.7755     -0.00000
     12       6.2198     -0.00000
     13       6.8260     -0.00000
     14       7.6521     -0.00000
     15       8.8298      0.00000
     16       8.9018      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3930      1.00000
      2      -5.5046      1.00000
      3      -4.1029      1.00000
      4      -2.2436      1.00000
      5       0.1059      1.00000
      6       2.5320      1.00006
      7       3.4832     -0.01957
      8       3.7860     -0.00003
      9       4.5350     -0.00000
     10       4.5962     -0.00000
     11       5.5755     -0.00000
     12       5.9182     -0.00000
     13       6.3761     -0.00000
     14       7.3420     -0.00000
     15       8.0039     -0.00000
     16       8.7622      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3930      1.00000
      2      -5.5046      1.00000
      3      -4.1029      1.00000
      4      -2.2436      1.00000
      5       0.1059      1.00000
      6       2.5320      1.00006
      7       3.4832     -0.01957
      8       3.7860     -0.00003
      9       4.5350     -0.00000
     10       4.5962     -0.00000
     11       5.5755     -0.00000
     12       5.9182     -0.00000
     13       6.3761     -0.00000
     14       7.3420     -0.00000
     15       8.0039     -0.00000
     16       8.8799      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3930      1.00000
      2      -5.5046      1.00000
      3      -4.1029      1.00000
      4      -2.2436      1.00000
      5       0.1059      1.00000
      6       2.5320      1.00006
      7       3.4832     -0.01957
      8       3.7860     -0.00003
      9       4.5350     -0.00000
     10       4.5962     -0.00000
     11       5.5755     -0.00000
     12       5.9182     -0.00000
     13       6.3761     -0.00000
     14       7.3420     -0.00000
     15       8.0039     -0.00000
     16       8.7448      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99220
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.4172     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99220
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2647     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99221
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2667     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99220
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2681     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99221
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2683     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7794      1.00000
      2      -2.8856      1.00000
      3      -1.5120      1.00000
      4      -0.4490      1.00000
      5       0.1303      1.00000
      6       0.5226      1.00000
      7       1.8556      1.00000
      8       2.5769      1.00021
      9       2.9862      0.99221
     10       3.5265     -0.01110
     11       4.1823     -0.00000
     12       5.3169     -0.00000
     13       5.5918     -0.00000
     14       6.3853     -0.00000
     15       7.0857     -0.00000
     16       8.2651     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8461      1.00000
      2      -0.8243      1.00000
      3      -0.7756      1.00000
      4       0.0323      1.00000
      5       0.0596      1.00000
      6       0.0875      1.00000
      7       1.0973      1.00000
      8       1.1248      1.00000
      9       1.8090      1.00000
     10       2.6947      1.00308
     11       4.0931     -0.00000
     12       4.1169     -0.00000
     13       5.9264     -0.00000
     14       5.9782     -0.00000
     15       5.9886     -0.00000
     16       8.0206     -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  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.765  23.492   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.091 -62.006  -0.000  -0.057  -0.000   0.000  -0.027   0.000
-62.006  33.118   0.000   0.021   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000   0.000  -0.324   0.000   0.000
 -0.057   0.021  -0.000   1.723   0.000   0.000  -0.264  -0.000
 -0.000   0.000   0.000   0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.7292: real time    124.5965
    FORNL :  cpu time      0.4261: real time      0.4309
    FORCOR:  cpu time      1.9709: real time      1.9815
    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
 -----------------------------------------------------------------------------------------------
   -.209E-05 0.575E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   0.230E-05 -.766E-05 -.131E+01
   0.141E-05 0.941E-05 0.899E+02   -.331E-14 0.214E-14 -.899E+02   -.787E-06 -.738E-05 0.950E-01
   0.916E-05 0.787E-05 -.155E+01   -.133E-12 -.795E-13 0.138E+01   -.101E-04 -.115E-04 0.172E+00
   -.599E-05 0.783E-05 -.912E+02   0.121E-12 0.805E-13 0.911E+02   0.861E-05 -.917E-05 0.826E-01
   -.211E-05 0.400E-05 -.179E+03   -.382E-13 -.277E-13 0.178E+03   0.338E-05 -.498E-05 0.966E+00
 -----------------------------------------------------------------------------------------------
   -.827E-06 0.362E-04 -.204E-01   -.971E-14 0.313E-14 0.000E+00   0.345E-05 -.407E-04 0.311E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.139833
      0.00000      0.00000      2.33311        -0.000001      0.000003      0.095003
      1.42873      0.82488      4.66621        -0.000002     -0.000003      0.003551
      2.85746      1.64976      7.02589         0.000003      0.000001      0.022394
      0.00000      0.00000      9.42645         0.000000      0.000000      0.018885
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000006     -0.017027


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80627849 eV

  energy  without entropy=      -13.81412554  energy(sigma->0) =      -13.80889417
 
 d Force = 0.2021995E-03[ 0.183E-03, 0.221E-03]  d Energy = 0.2121361E-03-0.994E-05
 d Force = 0.1177802E+01[ 0.118E+01, 0.118E+01]  d Ewald  = 0.1177802E+01-0.420E-07


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


    POTLOK:  cpu time      1.9607: real time      1.9717


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.414E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.9124
 eigenvalue spectrum of G is  6.9124


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


    WAVPRE:  cpu time      0.0060: real time      0.0821
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0483: real time      0.0485
    POTLOK:  cpu time      1.9645: real time      1.9754
    EDDIAG:  cpu time    176.9074: real time    178.3537
    CHARGE:  cpu time      0.1715: real time      0.1729
 writing wavefunctions
     LOOP+:  cpu time   2638.5171: real time   2661.2437


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


    POTLOK:  cpu time      0.7266: real time      0.7323
    SETDIJ:  cpu time      1.2247: real time      1.2301
    TRIAL :  cpu time    177.0979: real time    178.5831
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1729: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    179.2296: real time    180.7281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2015273E-02  (-0.2077935E-02)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0013979 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.57375007
  -exchange      EXHF   =        33.18655553
  -V(xc)+E(xc)   XCENC  =       -83.57727228
  PAW double counting   =    100999.48494639  -100898.52382639
  entropy T*S    EENTRO =         0.00754318
  eigenvalues    EBANDS =       -34.49704453
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80425787 eV

  energy without entropy =      -13.81180105  energy(sigma->0) =      -13.80677226
  exchange ACFDT corr.  =         0.00042727  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7295
    SETDIJ:  cpu time      1.2233: real time      1.2290
    TRIAL :  cpu time    177.3099: real time    178.7901
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.4322: real time    180.9251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5007989E-03  (-0.2381140E-02)
 number of electron      15.0000000 magnetization       0.0000014
 augmentation part       -0.0013957 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.09654013
  -exchange      EXHF   =        33.18437420
  -V(xc)+E(xc)   XCENC  =       -83.57805836
  PAW double counting   =    100991.43636333  -100890.47524178
  entropy T*S    EENTRO =         0.00754189
  eigenvalues    EBANDS =       -34.97171051
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80475867 eV

  energy without entropy =      -13.81230056  energy(sigma->0) =      -13.80727263
  exchange ACFDT corr.  =         0.00039294  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2266: real time      1.2315
    TRIAL :  cpu time    177.2452: real time    178.7348
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.3707: real time    180.8728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8534601E-03  (-0.1037880E-02)
 number of electron      15.0000000 magnetization       0.0000016
 augmentation part       -0.0013975 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -682.86254858
  -exchange      EXHF   =        33.18241251
  -V(xc)+E(xc)   XCENC  =       -83.57870419
  PAW double counting   =    100986.60847776  -100885.64730934
  entropy T*S    EENTRO =         0.00758682
  eigenvalues    EBANDS =       -35.20399358
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80561213 eV

  energy without entropy =      -13.81319895  energy(sigma->0) =      -13.80814107
  exchange ACFDT corr.  =         0.00038907  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2309: real time      1.2360
    TRIAL :  cpu time    177.6722: real time    179.1546
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1711: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time    179.8010: real time    181.2958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5799086E-03  (-0.2238733E-03)
 number of electron      15.0000000 magnetization       0.0000016
 augmentation part       -0.0014007 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -682.98058008
  -exchange      EXHF   =        33.18208406
  -V(xc)+E(xc)   XCENC  =       -83.57883529
  PAW double counting   =    100994.03936667  -100893.07828501
  entropy T*S    EENTRO =         0.00762950
  eigenvalues    EBANDS =       -35.08604060
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80619204 eV

  energy without entropy =      -13.81382154  energy(sigma->0) =      -13.80873521
  exchange ACFDT corr.  =         0.00042595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7299
    SETDIJ:  cpu time      1.2337: real time      1.2389
    TRIAL :  cpu time    176.7439: real time    178.2272
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    178.8775: real time    180.3735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521530E-03  (-0.1913369E-03)
 number of electron      15.0000000 magnetization       0.0000016
 augmentation part       -0.0014014 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.11738431
  -exchange      EXHF   =        33.18229736
  -V(xc)+E(xc)   XCENC  =       -83.57877094
  PAW double counting   =    101003.87406551  -100902.91305648
  entropy T*S    EENTRO =         0.00763798
  eigenvalues    EBANDS =       -34.94963622
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80634419 eV

  energy without entropy =      -13.81398217  energy(sigma->0) =      -13.80889018
  exchange ACFDT corr.  =         0.00043646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7291
    SETDIJ:  cpu time      1.2254: real time      1.2305
    TRIAL :  cpu time    177.4347: real time    178.9204
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.5585: real time    181.0566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6014403E-04  (-0.1724110E-03)
 number of electron      15.0000000 magnetization       0.0000014
 augmentation part       -0.0013993 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.10615980
  -exchange      EXHF   =        33.18236840
  -V(xc)+E(xc)   XCENC  =       -83.57874611
  PAW double counting   =    101013.80807955  -100912.84713960
  entropy T*S    EENTRO =         0.00762736
  eigenvalues    EBANDS =       -34.96095616
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80640433 eV

  energy without entropy =      -13.81403169  energy(sigma->0) =      -13.80894679
  exchange ACFDT corr.  =         0.00044068  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7296
    SETDIJ:  cpu time      1.2265: real time      1.2319
    TRIAL :  cpu time    177.0329: real time    178.5229
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.1583: real time    180.6610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6062922E-04  (-0.6117222E-04)
 number of electron      15.0000000 magnetization       0.0000013
 augmentation part       -0.0013959 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.04457503
  -exchange      EXHF   =        33.18242898
  -V(xc)+E(xc)   XCENC  =       -83.57873710
  PAW double counting   =    101025.44096124  -100924.48002135
  entropy T*S    EENTRO =         0.00763142
  eigenvalues    EBANDS =       -35.02266045
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80646496 eV

  energy without entropy =      -13.81409638  energy(sigma->0) =      -13.80900877
  exchange ACFDT corr.  =         0.00043704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2325: real time      1.2379
    TRIAL :  cpu time    177.2399: real time    178.7357
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.3718: real time    180.8801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3629843E-04  (-0.2070656E-04)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0013918 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.03750337
  -exchange      EXHF   =        33.18250112
  -V(xc)+E(xc)   XCENC  =       -83.57871078
  PAW double counting   =    101037.58853557  -100936.62760021
  entropy T*S    EENTRO =         0.00764338
  eigenvalues    EBANDS =       -35.02986640
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80650126 eV

  energy without entropy =      -13.81414465  energy(sigma->0) =      -13.80904906
  exchange ACFDT corr.  =         0.00043893  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7300
    SETDIJ:  cpu time      1.2321: real time      1.2372
    TRIAL :  cpu time    176.7609: real time    178.2304
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    178.8921: real time    180.3742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600936E-04  (-0.2015842E-04)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0013872 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.07355615
  -exchange      EXHF   =        33.18261102
  -V(xc)+E(xc)   XCENC  =       -83.57867440
  PAW double counting   =    101050.08054736  -100949.11963257
  entropy T*S    EENTRO =         0.00765066
  eigenvalues    EBANDS =       -34.99396732
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80651727 eV

  energy without entropy =      -13.81416793  energy(sigma->0) =      -13.80906749
  exchange ACFDT corr.  =         0.00044491  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2326: real time      1.2378
    TRIAL :  cpu time    176.5868: real time    178.0630
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    178.7191: real time    180.2079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8784002E-05  (-0.1598569E-04)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0013826 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.09113687
  -exchange      EXHF   =        33.18263069
  -V(xc)+E(xc)   XCENC  =       -83.57867188
  PAW double counting   =    101061.12507896  -100960.16416072
  entropy T*S    EENTRO =         0.00765243
  eigenvalues    EBANDS =       -34.97642829
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80652606 eV

  energy without entropy =      -13.81417849  energy(sigma->0) =      -13.80907687
  exchange ACFDT corr.  =         0.00044891  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7305
    SETDIJ:  cpu time      1.2414: real time      1.2467
    TRIAL :  cpu time    177.4335: real time    178.9185
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    176.8663: real time    178.3219
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    356.4405: real time    359.3938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7659022E-05  (-0.6006801E-05)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0013786 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.10712715
  -Hartree energ DENC   =      -683.07569974
  -exchange      EXHF   =        33.18246001
  -V(xc)+E(xc)   XCENC  =       -83.57870512
  PAW double counting   =    101070.01451989  -100969.05357241
  entropy T*S    EENTRO =         0.00765196
  eigenvalues    EBANDS =       -34.99177132
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80653371 eV

  energy without entropy =      -13.81418567  energy(sigma->0) =      -13.80908437
  exchange ACFDT corr.  =         0.00044966  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0659


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8330       2 -69.8370       3 -69.7574       4 -69.8878       5 -69.8522
 
 
 
 E-fermi :   3.1492     XC(G=0):  -5.1316     alpha+bet : -8.9779

 Fermi energy:         3.1491697761

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8419      1.00000
      2      -9.9769      1.00000
      3      -8.5872      1.00000
      4      -6.7535      1.00000
      5      -4.3931      1.00000
      6      -1.5946      1.00000
      7       1.4895      1.00000
      8       4.5670     -0.00000
      9       5.4047     -0.00000
     10       7.9170     -0.00000
     11       7.9530     -0.00000
     12      11.8881      0.00000
     13      12.1462      0.00000
     14      16.1115      0.00000
     15      16.1445      0.00000
     16      16.1769      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4709      1.00000
      2      -9.6048      1.00000
      3      -8.2136      1.00000
      4      -6.3760      1.00000
      5      -4.0083      1.00000
      6      -1.2183      1.00000
      7       1.8691      1.00000
      8       4.8909     -0.00000
      9       5.7144     -0.00000
     10       8.2122     -0.00000
     11       8.2447     -0.00000
     12      11.8765      0.00000
     13      12.1642      0.00000
     14      12.2669      0.00000
     15      12.9003      0.00000
     16      13.7689      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4709      1.00000
      2      -9.6048      1.00000
      3      -8.2136      1.00000
      4      -6.3760      1.00000
      5      -4.0083      1.00000
      6      -1.2183      1.00000
      7       1.8691      1.00000
      8       4.8909     -0.00000
      9       5.7144     -0.00000
     10       8.2122     -0.00000
     11       8.2447     -0.00000
     12      11.8765      0.00000
     13      12.1642      0.00000
     14      12.2669      0.00000
     15      12.9001      0.00000
     16      13.7959      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4709      1.00000
      2      -9.6048      1.00000
      3      -8.2136      1.00000
      4      -6.3760      1.00000
      5      -4.0083      1.00000
      6      -1.2183      1.00000
      7       1.8691      1.00000
      8       4.8909     -0.00000
      9       5.7144     -0.00000
     10       8.2122     -0.00000
     11       8.2447     -0.00000
     12      11.8765      0.00000
     13      12.1642      0.00000
     14      12.2669      0.00000
     15      12.9001      0.00000
     16      13.7304      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3575      1.00000
      2      -8.4875      1.00000
      3      -7.0921      1.00000
      4      -5.2432      1.00000
      5      -2.8576      1.00000
      6      -0.0950      1.00000
      7       2.9615      1.01725
      8       5.7427     -0.00000
      9       6.5930     -0.00000
     10       7.3351     -0.00000
     11       7.9392     -0.00000
     12       9.0652      0.00000
     13       9.1961      0.00000
     14       9.4156      0.00000
     15      10.7266      0.00000
     16      12.2162      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3575      1.00000
      2      -8.4875      1.00000
      3      -7.0921      1.00000
      4      -5.2432      1.00000
      5      -2.8576      1.00000
      6      -0.0950      1.00000
      7       2.9615      1.01725
      8       5.7427     -0.00000
      9       6.5930     -0.00000
     10       7.3351     -0.00000
     11       7.9392     -0.00000
     12       9.0652      0.00000
     13       9.1961      0.00000
     14       9.4156      0.00000
     15      10.7266      0.00000
     16      12.1356      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3575      1.00000
      2      -8.4875      1.00000
      3      -7.0921      1.00000
      4      -5.2432      1.00000
      5      -2.8576      1.00000
      6      -0.0950      1.00000
      7       2.9615      1.01725
      8       5.7427     -0.00000
      9       6.5930     -0.00000
     10       7.3351     -0.00000
     11       7.9392     -0.00000
     12       9.0652      0.00000
     13       9.1961      0.00000
     14       9.4156      0.00000
     15      10.7266      0.00000
     16      12.1271      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4987      1.00000
      2      -6.6215      1.00000
      3      -5.2215      1.00000
      4      -3.3615      1.00000
      5      -0.9820      1.00000
      6       1.5905      1.00000
      7       2.5988      1.00035
      8       3.5407     -0.00916
      9       4.8044     -0.00000
     10       5.0524     -0.00000
     11       6.5266     -0.00000
     12       7.6018     -0.00000
     13       8.2072     -0.00000
     14       8.6624      0.00000
     15      10.5028      0.00000
     16      10.8016      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4987      1.00000
      2      -6.6215      1.00000
      3      -5.2215      1.00000
      4      -3.3615      1.00000
      5      -0.9820      1.00000
      6       1.5905      1.00000
      7       2.5988      1.00035
      8       3.5407     -0.00916
      9       4.8045     -0.00000
     10       5.0524     -0.00000
     11       6.5266     -0.00000
     12       7.6018     -0.00000
     13       8.2072     -0.00000
     14       8.6624      0.00000
     15      10.5022      0.00000
     16      10.7972      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4987      1.00000
      2      -6.6215      1.00000
      3      -5.2215      1.00000
      4      -3.3615      1.00000
      5      -0.9820      1.00000
      6       1.5905      1.00000
      7       2.5988      1.00035
      8       3.5407     -0.00916
      9       4.8045     -0.00000
     10       5.0524     -0.00000
     11       6.5266     -0.00000
     12       7.6018     -0.00000
     13       8.2072     -0.00000
     14       8.6624      0.00000
     15      10.5051      0.00000
     16      10.8173      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8864      1.00000
      2      -4.0031      1.00000
      3      -2.6189      1.00000
      4      -1.5410      1.00000
      5      -0.9540      1.00000
      6      -0.5611      1.00000
      7       0.7958      1.00000
      8       1.9581      1.00000
      9       2.8032      1.01719
     10       4.3974     -0.00000
     11       5.0495     -0.00000
     12       7.1804     -0.00000
     13       7.4738     -0.00000
     14       9.6381      0.00000
     15      10.0161      0.00000
     16      10.3421      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8864      1.00000
      2      -4.0031      1.00000
      3      -2.6189      1.00000
      4      -1.5410      1.00000
      5      -0.9540      1.00000
      6      -0.5611      1.00000
      7       0.7958      1.00000
      8       1.9581      1.00000
      9       2.8032      1.01719
     10       4.3974     -0.00000
     11       5.0495     -0.00000
     12       7.1804     -0.00000
     13       7.4738     -0.00000
     14       9.6380      0.00000
     15      10.0162      0.00000
     16      10.3421      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8864      1.00000
      2      -4.0031      1.00000
      3      -2.6189      1.00000
      4      -1.5410      1.00000
      5      -0.9540      1.00000
      6      -0.5611      1.00000
      7       0.7958      1.00000
      8       1.9581      1.00000
      9       2.8032      1.01719
     10       4.3974     -0.00000
     11       5.0495     -0.00000
     12       7.1804     -0.00000
     13       7.4738     -0.00000
     14       9.6380      0.00000
     15      10.0151      0.00000
     16      10.3424      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7288      1.00000
      2      -8.8600      1.00000
      3      -7.4661      1.00000
      4      -5.6207      1.00000
      5      -3.2403      1.00000
      6      -0.4675      1.00000
      7       2.6102      1.00047
      8       5.5127     -0.00000
      9       6.3257     -0.00000
     10       8.6804      0.00000
     11       8.7257      0.00000
     12       9.9272      0.00000
     13       9.9958      0.00000
     14      10.4260      0.00000
     15      10.5807      0.00000
     16      11.4270      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7288      1.00000
      2      -8.8600      1.00000
      3      -7.4661      1.00000
      4      -5.6207      1.00000
      5      -3.2403      1.00000
      6      -0.4675      1.00000
      7       2.6102      1.00047
      8       5.5127     -0.00000
      9       6.3257     -0.00000
     10       8.6804      0.00000
     11       8.7257      0.00000
     12       9.9272      0.00000
     13       9.9958      0.00000
     14      10.4260      0.00000
     15      10.5807      0.00000
     16      11.4258      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7288      1.00000
      2      -8.8600      1.00000
      3      -7.4661      1.00000
      4      -5.6207      1.00000
      5      -3.2403      1.00000
      6      -0.4675      1.00000
      7       2.6102      1.00047
      8       5.5127     -0.00000
      9       6.3257     -0.00000
     10       8.6804      0.00000
     11       8.7257      0.00000
     12       9.9273      0.00000
     13       9.9958      0.00000
     14      10.4260      0.00000
     15      10.5807      0.00000
     16      11.5882      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.1546      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.0439      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2517     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16       9.9897      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.1005      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2517     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.0293      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.0393      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91440
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7697      0.00000
     16       9.4134      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91440
      9       3.4851     -0.01944
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7702      0.00000
     16       9.4133      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91440
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7705      0.00000
     16       9.4187      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91440
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7699      0.00000
     16       9.4227      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91440
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7739      0.00000
     16       9.4166      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91440
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7698      0.00000
     16       9.4227      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0313      1.00000
      2      -3.0084      1.00000
      3      -2.1502      1.00000
      4      -2.1350      1.00000
      5      -1.0038      1.00000
      6      -0.6123      1.00000
      7       0.9199      1.00000
      8       1.6554      1.00000
      9       3.5655     -0.00606
     10       3.7029     -0.00032
     11       5.7794     -0.00000
     12       6.2198     -0.00000
     13       6.8340     -0.00000
     14       7.6561     -0.00000
     15       8.7583      0.00000
     16       8.8876      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0313      1.00000
      2      -3.0084      1.00000
      3      -2.1502      1.00000
      4      -2.1350      1.00000
      5      -1.0038      1.00000
      6      -0.6123      1.00000
      7       0.9199      1.00000
      8       1.6554      1.00000
      9       3.5655     -0.00606
     10       3.7029     -0.00032
     11       5.7794     -0.00000
     12       6.2198     -0.00000
     13       6.8340     -0.00000
     14       7.6561     -0.00000
     15       8.7583      0.00000
     16       8.8874      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0313      1.00000
      2      -3.0084      1.00000
      3      -2.1502      1.00000
      4      -2.1350      1.00000
      5      -1.0038      1.00000
      6      -0.6123      1.00000
      7       0.9199      1.00000
      8       1.6554      1.00000
      9       3.5655     -0.00606
     10       3.7029     -0.00032
     11       5.7794     -0.00000
     12       6.2198     -0.00000
     13       6.8340     -0.00000
     14       7.6561     -0.00000
     15       8.7585      0.00000
     16       8.8924      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3813      1.00000
      2      -5.4987      1.00000
      3      -4.0993      1.00000
      4      -2.2382      1.00000
      5       0.1021      1.00000
      6       2.5358      1.00006
      7       3.4938     -0.01757
      8       3.7953     -0.00002
      9       4.5390     -0.00000
     10       4.6023     -0.00000
     11       5.5795     -0.00000
     12       5.9186     -0.00000
     13       6.3712     -0.00000
     14       7.3463     -0.00000
     15       8.0082     -0.00000
     16       8.7338      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3813      1.00000
      2      -5.4987      1.00000
      3      -4.0993      1.00000
      4      -2.2382      1.00000
      5       0.1021      1.00000
      6       2.5358      1.00006
      7       3.4938     -0.01757
      8       3.7953     -0.00002
      9       4.5390     -0.00000
     10       4.6023     -0.00000
     11       5.5795     -0.00000
     12       5.9186     -0.00000
     13       6.3712     -0.00000
     14       7.3463     -0.00000
     15       8.0082     -0.00000
     16       9.0721      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3813      1.00000
      2      -5.4987      1.00000
      3      -4.0993      1.00000
      4      -2.2382      1.00000
      5       0.1021      1.00000
      6       2.5358      1.00006
      7       3.4938     -0.01757
      8       3.7953     -0.00002
      9       4.5390     -0.00000
     10       4.6023     -0.00000
     11       5.5795     -0.00000
     12       5.9186     -0.00000
     13       6.3712     -0.00000
     14       7.3463     -0.00000
     15       8.0083     -0.00000
     16       9.0001      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5333     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2636     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5333     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2985     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5334     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2593     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5333     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2588     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5333     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2608     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5334     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2589     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8344      1.00000
      2      -0.8121      1.00000
      3      -0.7638      1.00000
      4       0.0413      1.00000
      5       0.0623      1.00000
      6       0.0952      1.00000
      7       1.0965      1.00000
      8       1.1353      1.00000
      9       1.8122      1.00000
     10       2.6999      1.00331
     11       4.1021     -0.00000
     12       4.1158     -0.00000
     13       5.9217     -0.00000
     14       5.9754     -0.00000
     15       5.9823     -0.00000
     16       8.0332     -0.00000
 Fermi energy:         3.1491697761

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8419      1.00000
      2      -9.9769      1.00000
      3      -8.5872      1.00000
      4      -6.7535      1.00000
      5      -4.3931      1.00000
      6      -1.5946      1.00000
      7       1.4895      1.00000
      8       4.5670     -0.00000
      9       5.4047     -0.00000
     10       7.9170     -0.00000
     11       7.9530     -0.00000
     12      11.8881      0.00000
     13      12.1462      0.00000
     14      16.1029      0.00000
     15      16.1298      0.00000
     16      16.5338      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4709      1.00000
      2      -9.6048      1.00000
      3      -8.2136      1.00000
      4      -6.3760      1.00000
      5      -4.0083      1.00000
      6      -1.2183      1.00000
      7       1.8691      1.00000
      8       4.8909     -0.00000
      9       5.7144     -0.00000
     10       8.2122     -0.00000
     11       8.2447     -0.00000
     12      11.8765      0.00000
     13      12.1642      0.00000
     14      12.2669      0.00000
     15      12.9001      0.00000
     16      13.7304      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4709      1.00000
      2      -9.6048      1.00000
      3      -8.2136      1.00000
      4      -6.3760      1.00000
      5      -4.0083      1.00000
      6      -1.2183      1.00000
      7       1.8691      1.00000
      8       4.8909     -0.00000
      9       5.7144     -0.00000
     10       8.2122     -0.00000
     11       8.2447     -0.00000
     12      11.8765      0.00000
     13      12.1642      0.00000
     14      12.2669      0.00000
     15      12.9001      0.00000
     16      13.7361      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4709      1.00000
      2      -9.6048      1.00000
      3      -8.2136      1.00000
      4      -6.3760      1.00000
      5      -4.0083      1.00000
      6      -1.2183      1.00000
      7       1.8691      1.00000
      8       4.8909     -0.00000
      9       5.7144     -0.00000
     10       8.2122     -0.00000
     11       8.2447     -0.00000
     12      11.8765      0.00000
     13      12.1642      0.00000
     14      12.2669      0.00000
     15      12.9002      0.00000
     16      13.7364      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3575      1.00000
      2      -8.4875      1.00000
      3      -7.0921      1.00000
      4      -5.2432      1.00000
      5      -2.8576      1.00000
      6      -0.0950      1.00000
      7       2.9615      1.01726
      8       5.7427     -0.00000
      9       6.5930     -0.00000
     10       7.3351     -0.00000
     11       7.9392     -0.00000
     12       9.0652      0.00000
     13       9.1961      0.00000
     14       9.4156      0.00000
     15      10.7266      0.00000
     16      12.1441      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3575      1.00000
      2      -8.4875      1.00000
      3      -7.0921      1.00000
      4      -5.2432      1.00000
      5      -2.8576      1.00000
      6      -0.0950      1.00000
      7       2.9615      1.01726
      8       5.7427     -0.00000
      9       6.5930     -0.00000
     10       7.3351     -0.00000
     11       7.9392     -0.00000
     12       9.0652      0.00000
     13       9.1961      0.00000
     14       9.4156      0.00000
     15      10.7266      0.00000
     16      12.1426      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3575      1.00000
      2      -8.4875      1.00000
      3      -7.0921      1.00000
      4      -5.2432      1.00000
      5      -2.8576      1.00000
      6      -0.0950      1.00000
      7       2.9615      1.01726
      8       5.7427     -0.00000
      9       6.5930     -0.00000
     10       7.3351     -0.00000
     11       7.9392     -0.00000
     12       9.0652      0.00000
     13       9.1961      0.00000
     14       9.4156      0.00000
     15      10.7266      0.00000
     16      12.2053      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4987      1.00000
      2      -6.6215      1.00000
      3      -5.2215      1.00000
      4      -3.3615      1.00000
      5      -0.9820      1.00000
      6       1.5905      1.00000
      7       2.5988      1.00035
      8       3.5407     -0.00916
      9       4.8045     -0.00000
     10       5.0524     -0.00000
     11       6.5266     -0.00000
     12       7.6018     -0.00000
     13       8.2072     -0.00000
     14       8.6624      0.00000
     15      10.5056      0.00000
     16      10.8122      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4987      1.00000
      2      -6.6215      1.00000
      3      -5.2215      1.00000
      4      -3.3615      1.00000
      5      -0.9820      1.00000
      6       1.5905      1.00000
      7       2.5988      1.00035
      8       3.5407     -0.00916
      9       4.8044     -0.00000
     10       5.0524     -0.00000
     11       6.5266     -0.00000
     12       7.6018     -0.00000
     13       8.2072     -0.00000
     14       8.6624      0.00000
     15      10.5031      0.00000
     16      10.8019      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4987      1.00000
      2      -6.6215      1.00000
      3      -5.2215      1.00000
      4      -3.3615      1.00000
      5      -0.9820      1.00000
      6       1.5905      1.00000
      7       2.5988      1.00035
      8       3.5407     -0.00916
      9       4.8044     -0.00000
     10       5.0524     -0.00000
     11       6.5266     -0.00000
     12       7.6018     -0.00000
     13       8.2072     -0.00000
     14       8.6624      0.00000
     15      10.5035      0.00000
     16      10.8077      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8864      1.00000
      2      -4.0031      1.00000
      3      -2.6189      1.00000
      4      -1.5410      1.00000
      5      -0.9540      1.00000
      6      -0.5611      1.00000
      7       0.7958      1.00000
      8       1.9581      1.00000
      9       2.8032      1.01719
     10       4.3974     -0.00000
     11       5.0495     -0.00000
     12       7.1804     -0.00000
     13       7.4738     -0.00000
     14       9.6380      0.00000
     15      10.0190      0.00000
     16      10.3424      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8864      1.00000
      2      -4.0031      1.00000
      3      -2.6189      1.00000
      4      -1.5410      1.00000
      5      -0.9540      1.00000
      6      -0.5611      1.00000
      7       0.7958      1.00000
      8       1.9581      1.00000
      9       2.8032      1.01719
     10       4.3974     -0.00000
     11       5.0495     -0.00000
     12       7.1804     -0.00000
     13       7.4738     -0.00000
     14       9.6381      0.00000
     15      10.0166      0.00000
     16      10.3421      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8864      1.00000
      2      -4.0031      1.00000
      3      -2.6189      1.00000
      4      -1.5410      1.00000
      5      -0.9540      1.00000
      6      -0.5611      1.00000
      7       0.7958      1.00000
      8       1.9581      1.00000
      9       2.8032      1.01719
     10       4.3974     -0.00000
     11       5.0495     -0.00000
     12       7.1804     -0.00000
     13       7.4738     -0.00000
     14       9.6380      0.00000
     15      10.0176      0.00000
     16      10.3421      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7288      1.00000
      2      -8.8600      1.00000
      3      -7.4661      1.00000
      4      -5.6207      1.00000
      5      -3.2403      1.00000
      6      -0.4675      1.00000
      7       2.6102      1.00047
      8       5.5127     -0.00000
      9       6.3257     -0.00000
     10       8.6804      0.00000
     11       8.7257      0.00000
     12       9.9273      0.00000
     13       9.9958      0.00000
     14      10.4260      0.00000
     15      10.5807      0.00000
     16      11.4462      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7288      1.00000
      2      -8.8600      1.00000
      3      -7.4661      1.00000
      4      -5.6207      1.00000
      5      -3.2403      1.00000
      6      -0.4675      1.00000
      7       2.6102      1.00047
      8       5.5127     -0.00000
      9       6.3257     -0.00000
     10       8.6804      0.00000
     11       8.7257      0.00000
     12       9.9272      0.00000
     13       9.9958      0.00000
     14      10.4260      0.00000
     15      10.5807      0.00000
     16      11.4362      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7288      1.00000
      2      -8.8600      1.00000
      3      -7.4661      1.00000
      4      -5.6207      1.00000
      5      -3.2403      1.00000
      6      -0.4675      1.00000
      7       2.6102      1.00047
      8       5.5127     -0.00000
      9       6.3257     -0.00000
     10       8.6804      0.00000
     11       8.7257      0.00000
     12       9.9272      0.00000
     13       9.9958      0.00000
     14      10.4260      0.00000
     15      10.5807      0.00000
     16      11.4239      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.1571      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.0923      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2517     -0.00000
     14       8.6196      0.00000
     15       9.0565      0.00000
     16      10.1176      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.0578      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.1532      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2430      1.00000
      2      -7.3685      1.00000
      3      -5.9698      1.00000
      4      -4.1117      1.00000
      5      -1.7203      1.00000
      6       0.9999      1.00000
      7       3.8720     -0.00000
      8       5.1314     -0.00000
      9       5.9975     -0.00000
     10       6.8503     -0.00000
     11       7.2103     -0.00000
     12       7.6081     -0.00000
     13       8.2516     -0.00000
     14       8.6196      0.00000
     15       9.0557      0.00000
     16      10.1468      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2762      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91439
      9       3.4851     -0.01944
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7697      0.00000
     16       9.4130      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2762      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91440
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7733      0.00000
     16       9.4092      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91439
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7702      0.00000
     16       9.4141      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91439
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7698      0.00000
     16       9.4108      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2761      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91439
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7701      0.00000
     16       9.4203      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0076      1.00000
      2      -5.1247      1.00000
      3      -3.7270      1.00000
      4      -1.8768      1.00000
      5       0.2762      1.00000
      6       0.7502      1.00000
      7       1.7341      1.00000
      8       3.0317      0.91439
      9       3.4851     -0.01945
     10       4.8291     -0.00000
     11       6.0608     -0.00000
     12       6.8130     -0.00000
     13       7.2879     -0.00000
     14       8.1556     -0.00000
     15       8.7699      0.00000
     16       9.4186      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0313      1.00000
      2      -3.0084      1.00000
      3      -2.1502      1.00000
      4      -2.1350      1.00000
      5      -1.0038      1.00000
      6      -0.6123      1.00000
      7       0.9199      1.00000
      8       1.6554      1.00000
      9       3.5655     -0.00606
     10       3.7029     -0.00032
     11       5.7794     -0.00000
     12       6.2198     -0.00000
     13       6.8340     -0.00000
     14       7.6561     -0.00000
     15       8.7589      0.00000
     16       8.8939      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0313      1.00000
      2      -3.0084      1.00000
      3      -2.1502      1.00000
      4      -2.1350      1.00000
      5      -1.0038      1.00000
      6      -0.6123      1.00000
      7       0.9199      1.00000
      8       1.6554      1.00000
      9       3.5655     -0.00606
     10       3.7029     -0.00032
     11       5.7794     -0.00000
     12       6.2198     -0.00000
     13       6.8340     -0.00000
     14       7.6561     -0.00000
     15       8.7585      0.00000
     16       8.8879      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0313      1.00000
      2      -3.0084      1.00000
      3      -2.1502      1.00000
      4      -2.1350      1.00000
      5      -1.0038      1.00000
      6      -0.6123      1.00000
      7       0.9199      1.00000
      8       1.6554      1.00000
      9       3.5655     -0.00606
     10       3.7029     -0.00032
     11       5.7794     -0.00000
     12       6.2198     -0.00000
     13       6.8340     -0.00000
     14       7.6561     -0.00000
     15       8.7873      0.00000
     16       8.9017      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3813      1.00000
      2      -5.4987      1.00000
      3      -4.0993      1.00000
      4      -2.2382      1.00000
      5       0.1021      1.00000
      6       2.5358      1.00006
      7       3.4938     -0.01757
      8       3.7953     -0.00002
      9       4.5390     -0.00000
     10       4.6023     -0.00000
     11       5.5795     -0.00000
     12       5.9186     -0.00000
     13       6.3712     -0.00000
     14       7.3463     -0.00000
     15       8.0082     -0.00000
     16       8.7454      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3813      1.00000
      2      -5.4987      1.00000
      3      -4.0993      1.00000
      4      -2.2382      1.00000
      5       0.1021      1.00000
      6       2.5358      1.00006
      7       3.4938     -0.01757
      8       3.7953     -0.00002
      9       4.5390     -0.00000
     10       4.6023     -0.00000
     11       5.5795     -0.00000
     12       5.9186     -0.00000
     13       6.3712     -0.00000
     14       7.3463     -0.00000
     15       8.0082     -0.00000
     16       8.7983      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3813      1.00000
      2      -5.4987      1.00000
      3      -4.0993      1.00000
      4      -2.2382      1.00000
      5       0.1021      1.00000
      6       2.5358      1.00006
      7       3.4938     -0.01757
      8       3.7953     -0.00002
      9       4.5390     -0.00000
     10       4.6023     -0.00000
     11       5.5795     -0.00000
     12       5.9186     -0.00000
     13       6.3712     -0.00000
     14       7.3463     -0.00000
     15       8.0082     -0.00000
     16       8.7361      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98850
     10       3.5334     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.3817     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5334     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2587     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5334     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2599     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98850
     10       3.5334     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2611     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5334     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2612     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7676      1.00000
      2      -2.8795      1.00000
      3      -1.5082      1.00000
      4      -0.4376      1.00000
      5       0.1378      1.00000
      6       0.5275      1.00000
      7       1.8585      1.00000
      8       2.5834      1.00024
      9       2.9902      0.98851
     10       3.5333     -0.01034
     11       4.1845     -0.00000
     12       5.3187     -0.00000
     13       5.5923     -0.00000
     14       6.3820     -0.00000
     15       7.0900     -0.00000
     16       8.2592     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8344      1.00000
      2      -0.8121      1.00000
      3      -0.7638      1.00000
      4       0.0413      1.00000
      5       0.0623      1.00000
      6       0.0952      1.00000
      7       1.0966      1.00000
      8       1.1353      1.00000
      9       1.8122      1.00000
     10       2.6999      1.00331
     11       4.1021     -0.00000
     12       4.1158     -0.00000
     13       5.9217     -0.00000
     14       5.9754     -0.00000
     15       5.9823     -0.00000
     16       8.0210     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.493  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.493   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.090 -62.005  -0.000  -0.055  -0.000   0.000  -0.027   0.000
-62.005  33.118   0.000   0.020   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.055   0.020  -0.000   1.722  -0.000   0.000  -0.264  -0.000
 -0.000   0.000  -0.000  -0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.6722: real time    124.5455
    FORNL :  cpu time      0.4251: real time      0.4298
    FORCOR:  cpu time      1.9780: real time      1.9891
    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
 -----------------------------------------------------------------------------------------------
   0.206E-05 0.513E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   -.234E-05 -.719E-05 -.131E+01
   0.388E-05 0.102E-04 0.897E+02   -.295E-14 0.225E-14 -.897E+02   -.299E-05 -.720E-05 0.970E-01
   0.288E-05 0.932E-05 -.173E+01   -.133E-12 -.769E-13 0.155E+01   -.273E-05 -.114E-04 0.202E+00
   -.947E-05 0.104E-04 -.909E+02   0.118E-12 0.687E-13 0.908E+02   0.132E-04 -.130E-04 0.468E-01
   -.100E-05 0.678E-05 -.178E+03   -.360E-13 -.185E-13 0.177E+03   -.139E-05 -.722E-05 0.959E+00
 -----------------------------------------------------------------------------------------------
   -.251E-05 0.438E-04 0.513E-02   -.971E-14 0.313E-14 -.284E-13   0.373E-05 -.459E-04 -.102E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.140797
      0.00000      0.00000      2.33311         0.000000      0.000004      0.097750
      1.42873      0.82488      4.66621        -0.000001     -0.000001      0.019514
      2.85746      1.64976      7.03379         0.000003     -0.000002      0.005308
      0.00000      0.00000      9.43470        -0.000002      0.000001      0.018226
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000003     -0.005311


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80653371 eV

  energy  without entropy=      -13.81418567  energy(sigma->0) =      -13.80908437
 
 d Force = 0.2625625E-03[ 0.192E-03, 0.333E-03]  d Energy = 0.2552223E-03 0.734E-05
 d Force = 0.2184692E+01[ 0.218E+01, 0.219E+01]  d Ewald  = 0.2184692E+01-0.213E-06


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


    POTLOK:  cpu time      1.9660: real time      1.9770


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.174E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.9486
 eigenvalue spectrum of G is  9.9486


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


    WAVPRE:  cpu time      0.0060: real time      0.0768
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0478: real time      0.0481
    POTLOK:  cpu time      1.9673: real time      1.9793
    EDDIAG:  cpu time    176.6169: real time    178.0564
    CHARGE:  cpu time      0.1725: real time      0.1740
 writing wavefunctions
     LOOP+:  cpu time   2456.2268: real time   2476.9799


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


    POTLOK:  cpu time      0.7247: real time      0.7304
    SETDIJ:  cpu time      1.2267: real time      1.2318
    TRIAL :  cpu time    177.4355: real time    178.9239
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.5668: real time    181.0684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3057565E-03  (-0.2580007E-03)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0014027 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.18983520
  -Hartree energ DENC   =      -682.48554149
  -exchange      EXHF   =        33.18009117
  -V(xc)+E(xc)   XCENC  =       -83.57947700
  PAW double counting   =    101060.56294651  -100959.60175053
  entropy T*S    EENTRO =         0.00758073
  eigenvalues    EBANDS =       -34.66133299
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80622030 eV

  energy without entropy =      -13.81380103  energy(sigma->0) =      -13.80874721
  exchange ACFDT corr.  =         0.00044517  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7298
    SETDIJ:  cpu time      1.2244: real time      1.2296
    TRIAL :  cpu time    177.0787: real time    178.5496
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.2027: real time    180.6858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601512E-03  (-0.1581063E-03)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0014012 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.18983520
  -Hartree energ DENC   =      -682.18177151
  -exchange      EXHF   =        33.17873106
  -V(xc)+E(xc)   XCENC  =       -83.57995048
  PAW double counting   =    101056.89797971  -100955.93674590
  entropy T*S    EENTRO =         0.00756911
  eigenvalues    EBANDS =       -34.96342350
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80638045 eV

  energy without entropy =      -13.81394956  energy(sigma->0) =      -13.80890349
  exchange ACFDT corr.  =         0.00042304  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7296
    SETDIJ:  cpu time      1.2260: real time      1.2311
    TRIAL :  cpu time    177.3120: real time    178.7830
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.4373: real time    180.9205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9711186E-04  (-0.1060483E-03)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0014019 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.18983520
  -Hartree energ DENC   =      -682.04100903
  -exchange      EXHF   =        33.17779028
  -V(xc)+E(xc)   XCENC  =       -83.58028492
  PAW double counting   =    101058.38856318  -100957.42733701
  entropy T*S    EENTRO =         0.00759763
  eigenvalues    EBANDS =       -35.10298863
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80647756 eV

  energy without entropy =      -13.81407519  energy(sigma->0) =      -13.80901010
  exchange ACFDT corr.  =         0.00041769  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7299
    SETDIJ:  cpu time      1.2359: real time      1.2411
    TRIAL :  cpu time    177.2909: real time    178.7569
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.4263: real time    180.9045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7311297E-04  (-0.4253594E-04)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0014035 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.18983520
  -Hartree energ DENC   =      -682.11796586
  -exchange      EXHF   =        33.17763585
  -V(xc)+E(xc)   XCENC  =       -83.58034569
  PAW double counting   =    101064.29334004  -100963.33213935
  entropy T*S    EENTRO =         0.00762111
  eigenvalues    EBANDS =       -35.02589274
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80655068 eV

  energy without entropy =      -13.81417179  energy(sigma->0) =      -13.80909105
  exchange ACFDT corr.  =         0.00043194  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7296
    SETDIJ:  cpu time      1.2335: real time      1.2387
    TRIAL :  cpu time    176.9331: real time    178.3898
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1717: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    179.0652: real time    180.5341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2709455E-04  (-0.2269044E-04)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.0014039 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.18983520
  -Hartree energ DENC   =      -682.20449713
  -exchange      EXHF   =        33.17781105
  -V(xc)+E(xc)   XCENC  =       -83.58029224
  PAW double counting   =    101070.68335479  -100969.72218271
  entropy T*S    EENTRO =         0.00762136
  eigenvalues    EBANDS =       -34.93961209
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80657777 eV

  energy without entropy =      -13.81419913  energy(sigma->0) =      -13.80911822
  exchange ACFDT corr.  =         0.00044405  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7294
    SETDIJ:  cpu time      1.2456: real time      1.2509
    TRIAL :  cpu time    177.2945: real time    178.7582
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1730: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    179.4401: real time    180.9161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572896E-04  (-0.1435033E-04)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0014030 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.18983520
  -Hartree energ DENC   =      -682.19633889
  -exchange      EXHF   =        33.17789272
  -V(xc)+E(xc)   XCENC  =       -83.58027012
  PAW double counting   =    101075.86055362  -100974.89942978
  entropy T*S    EENTRO =         0.00761449
  eigenvalues    EBANDS =       -34.94784186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80659350 eV

  energy without entropy =      -13.81420799  energy(sigma->0) =      -13.80913166
  exchange ACFDT corr.  =         0.00044472  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2392: real time      1.2447
    TRIAL :  cpu time    176.7215: real time    178.1959
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    176.9226: real time    178.3696
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    355.7828: real time    358.7166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8488321E-05  (-0.5833499E-05)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0014013 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.18983520
  -Hartree energ DENC   =      -682.15534699
  -exchange      EXHF   =        33.17794198
  -V(xc)+E(xc)   XCENC  =       -83.58027218
  PAW double counting   =    101080.76146901  -100979.80033403
  entropy T*S    EENTRO =         0.00761454
  eigenvalues    EBANDS =       -34.98883924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80660199 eV

  energy without entropy =      -13.81421653  energy(sigma->0) =      -13.80914017
  exchange ACFDT corr.  =         0.00044138  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0049


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8264       2 -69.8365       3 -69.7629       4 -69.8914       5 -69.8561
 
 
 
 E-fermi :   3.1501     XC(G=0):  -5.1323     alpha+bet : -8.9779

 Fermi energy:         3.1501335418

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8406      1.00000
      2      -9.9754      1.00000
      3      -8.5870      1.00000
      4      -6.7537      1.00000
      5      -4.3961      1.00000
      6      -1.5956      1.00000
      7       1.4848      1.00000
      8       4.5644     -0.00000
      9       5.4047     -0.00000
     10       7.9175     -0.00000
     11       7.9508     -0.00000
     12      11.8872      0.00000
     13      12.1453      0.00000
     14      16.1118      0.00000
     15      16.1389      0.00000
     16      16.1671      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4697      1.00000
      2      -9.6032      1.00000
      3      -8.2134      1.00000
      4      -6.3761      1.00000
      5      -4.0113      1.00000
      6      -1.2193      1.00000
      7       1.8644      1.00000
      8       4.8883     -0.00000
      9       5.7144     -0.00000
     10       8.2126     -0.00000
     11       8.2427     -0.00000
     12      11.8774      0.00000
     13      12.1637      0.00000
     14      12.2665      0.00000
     15      12.9004      0.00000
     16      13.7676      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4697      1.00000
      2      -9.6032      1.00000
      3      -8.2134      1.00000
      4      -6.3761      1.00000
      5      -4.0113      1.00000
      6      -1.2193      1.00000
      7       1.8644      1.00000
      8       4.8883     -0.00000
      9       5.7144     -0.00000
     10       8.2126     -0.00000
     11       8.2427     -0.00000
     12      11.8774      0.00000
     13      12.1637      0.00000
     14      12.2665      0.00000
     15      12.9002      0.00000
     16      13.7950      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4697      1.00000
      2      -9.6032      1.00000
      3      -8.2134      1.00000
      4      -6.3761      1.00000
      5      -4.0113      1.00000
      6      -1.2193      1.00000
      7       1.8644      1.00000
      8       4.8883     -0.00000
      9       5.7144     -0.00000
     10       8.2126     -0.00000
     11       8.2427     -0.00000
     12      11.8774      0.00000
     13      12.1637      0.00000
     14      12.2665      0.00000
     15      12.9002      0.00000
     16      13.7306      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3563      1.00000
      2      -8.4859      1.00000
      3      -7.0918      1.00000
      4      -5.2434      1.00000
      5      -2.8606      1.00000
      6      -0.0960      1.00000
      7       2.9571      1.02038
      8       5.7406     -0.00000
      9       6.5931     -0.00000
     10       7.3359     -0.00000
     11       7.9400     -0.00000
     12       9.0646      0.00000
     13       9.1968      0.00000
     14       9.4142      0.00000
     15      10.7264      0.00000
     16      12.2101      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3563      1.00000
      2      -8.4859      1.00000
      3      -7.0918      1.00000
      4      -5.2434      1.00000
      5      -2.8606      1.00000
      6      -0.0960      1.00000
      7       2.9571      1.02038
      8       5.7406     -0.00000
      9       6.5931     -0.00000
     10       7.3359     -0.00000
     11       7.9400     -0.00000
     12       9.0646      0.00000
     13       9.1968      0.00000
     14       9.4142      0.00000
     15      10.7264      0.00000
     16      12.1351      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3563      1.00000
      2      -8.4859      1.00000
      3      -7.0918      1.00000
      4      -5.2434      1.00000
      5      -2.8606      1.00000
      6      -0.0960      1.00000
      7       2.9571      1.02038
      8       5.7406     -0.00000
      9       6.5931     -0.00000
     10       7.3359     -0.00000
     11       7.9400     -0.00000
     12       9.0646      0.00000
     13       9.1968      0.00000
     14       9.4142      0.00000
     15      10.7264      0.00000
     16      12.1276      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4974      1.00000
      2      -6.6199      1.00000
      3      -5.2211      1.00000
      4      -3.3616      1.00000
      5      -0.9849      1.00000
      6       1.5899      1.00000
      7       2.5998      1.00037
      8       3.5421     -0.00895
      9       4.8044     -0.00000
     10       5.0483     -0.00000
     11       6.5266     -0.00000
     12       7.5994     -0.00000
     13       8.2070     -0.00000
     14       8.6597      0.00000
     15      10.5022      0.00000
     16      10.8000      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4974      1.00000
      2      -6.6199      1.00000
      3      -5.2211      1.00000
      4      -3.3616      1.00000
      5      -0.9849      1.00000
      6       1.5899      1.00000
      7       2.5998      1.00037
      8       3.5421     -0.00895
      9       4.8044     -0.00000
     10       5.0483     -0.00000
     11       6.5266     -0.00000
     12       7.5994     -0.00000
     13       8.2070     -0.00000
     14       8.6597      0.00000
     15      10.5017      0.00000
     16      10.7959      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4974      1.00000
      2      -6.6199      1.00000
      3      -5.2211      1.00000
      4      -3.3616      1.00000
      5      -0.9849      1.00000
      6       1.5899      1.00000
      7       2.5998      1.00037
      8       3.5421     -0.00895
      9       4.8044     -0.00000
     10       5.0483     -0.00000
     11       6.5266     -0.00000
     12       7.5994     -0.00000
     13       8.2070     -0.00000
     14       8.6597      0.00000
     15      10.5043      0.00000
     16      10.8146      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8851      1.00000
      2      -4.0014      1.00000
      3      -2.6185      1.00000
      4      -1.5396      1.00000
      5      -0.9534      1.00000
      6      -0.5600      1.00000
      7       0.7959      1.00000
      8       1.9558      1.00000
      9       2.8027      1.01722
     10       4.3963     -0.00000
     11       5.0467     -0.00000
     12       7.1770     -0.00000
     13       7.4720     -0.00000
     14       9.6355      0.00000
     15      10.0138      0.00000
     16      10.3420      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8851      1.00000
      2      -4.0014      1.00000
      3      -2.6185      1.00000
      4      -1.5396      1.00000
      5      -0.9534      1.00000
      6      -0.5600      1.00000
      7       0.7959      1.00000
      8       1.9558      1.00000
      9       2.8027      1.01722
     10       4.3963     -0.00000
     11       5.0467     -0.00000
     12       7.1770     -0.00000
     13       7.4720     -0.00000
     14       9.6354      0.00000
     15      10.0139      0.00000
     16      10.3420      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8851      1.00000
      2      -4.0014      1.00000
      3      -2.6185      1.00000
      4      -1.5396      1.00000
      5      -0.9534      1.00000
      6      -0.5600      1.00000
      7       0.7959      1.00000
      8       1.9558      1.00000
      9       2.8027      1.01722
     10       4.3963     -0.00000
     11       5.0467     -0.00000
     12       7.1770     -0.00000
     13       7.4720     -0.00000
     14       9.6354      0.00000
     15      10.0130      0.00000
     16      10.3424      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7275      1.00000
      2      -8.8585      1.00000
      3      -7.4658      1.00000
      4      -5.6209      1.00000
      5      -3.2434      1.00000
      6      -0.4685      1.00000
      7       2.6057      1.00042
      8       5.5101     -0.00000
      9       6.3257     -0.00000
     10       8.6792      0.00000
     11       8.7265      0.00000
     12       9.9274      0.00000
     13       9.9958      0.00000
     14      10.4277      0.00000
     15      10.5824      0.00000
     16      11.4267      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7275      1.00000
      2      -8.8585      1.00000
      3      -7.4658      1.00000
      4      -5.6209      1.00000
      5      -3.2434      1.00000
      6      -0.4685      1.00000
      7       2.6057      1.00042
      8       5.5101     -0.00000
      9       6.3257     -0.00000
     10       8.6792      0.00000
     11       8.7265      0.00000
     12       9.9274      0.00000
     13       9.9958      0.00000
     14      10.4277      0.00000
     15      10.5824      0.00000
     16      11.4258      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7275      1.00000
      2      -8.8585      1.00000
      3      -7.4658      1.00000
      4      -5.6209      1.00000
      5      -3.2434      1.00000
      6      -0.4685      1.00000
      7       2.6057      1.00042
      8       5.5101     -0.00000
      9       6.3257     -0.00000
     10       8.6792      0.00000
     11       8.7265      0.00000
     12       9.9274      0.00000
     13       9.9958      0.00000
     14      10.4277      0.00000
     15      10.5824      0.00000
     16      11.5717      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.1536      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.0347      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16       9.9865      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.0937      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.0222      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.0298      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91367
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7673      0.00000
     16       9.4120      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91368
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7677      0.00000
     16       9.4124      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91367
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7678      0.00000
     16       9.4174      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91368
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7674      0.00000
     16       9.4212      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91368
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7704      0.00000
     16       9.4149      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91368
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7674      0.00000
     16       9.4212      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0070      1.00000
      3      -2.1483      1.00000
      4      -2.1333      1.00000
      5      -1.0035      1.00000
      6      -0.6117      1.00000
      7       0.9201      1.00000
      8       1.6551      1.00000
      9       3.5633     -0.00633
     10       3.6992     -0.00034
     11       5.7792     -0.00000
     12       6.2187     -0.00000
     13       6.8349     -0.00000
     14       7.6573     -0.00000
     15       8.7531      0.00000
     16       8.8875      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0070      1.00000
      3      -2.1483      1.00000
      4      -2.1333      1.00000
      5      -1.0035      1.00000
      6      -0.6117      1.00000
      7       0.9201      1.00000
      8       1.6551      1.00000
      9       3.5633     -0.00633
     10       3.6992     -0.00034
     11       5.7792     -0.00000
     12       6.2187     -0.00000
     13       6.8349     -0.00000
     14       7.6573     -0.00000
     15       8.7531      0.00000
     16       8.8872      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0070      1.00000
      3      -2.1483      1.00000
      4      -2.1333      1.00000
      5      -1.0035      1.00000
      6      -0.6117      1.00000
      7       0.9201      1.00000
      8       1.6551      1.00000
      9       3.5633     -0.00633
     10       3.6992     -0.00034
     11       5.7792     -0.00000
     12       6.2187     -0.00000
     13       6.8349     -0.00000
     14       7.6573     -0.00000
     15       8.7532      0.00000
     16       8.8914      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3800      1.00000
      2      -5.4970      1.00000
      3      -4.0989      1.00000
      4      -2.2383      1.00000
      5       0.0993      1.00000
      6       2.5355      1.00006
      7       3.4950     -0.01692
      8       3.7965     -0.00002
      9       4.5407     -0.00000
     10       4.6035     -0.00000
     11       5.5798     -0.00000
     12       5.9187     -0.00000
     13       6.3668     -0.00000
     14       7.3464     -0.00000
     15       8.0077     -0.00000
     16       8.7310      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3800      1.00000
      2      -5.4970      1.00000
      3      -4.0989      1.00000
      4      -2.2383      1.00000
      5       0.0993      1.00000
      6       2.5355      1.00006
      7       3.4950     -0.01692
      8       3.7965     -0.00002
      9       4.5407     -0.00000
     10       4.6035     -0.00000
     11       5.5798     -0.00000
     12       5.9187     -0.00000
     13       6.3668     -0.00000
     14       7.3464     -0.00000
     15       8.0077     -0.00000
     16       9.0584      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3800      1.00000
      2      -5.4970      1.00000
      3      -4.0989      1.00000
      4      -2.2383      1.00000
      5       0.0993      1.00000
      6       2.5355      1.00006
      7       3.4950     -0.01692
      8       3.7965     -0.00002
      9       4.5407     -0.00000
     10       4.6035     -0.00000
     11       5.5798     -0.00000
     12       5.9187     -0.00000
     13       6.3668     -0.00000
     14       7.3464     -0.00000
     15       8.0077     -0.00000
     16       8.9557      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2598     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2896     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2560     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2554     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2570     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2555     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8327      1.00000
      2      -0.8110      1.00000
      3      -0.7622      1.00000
      4       0.0431      1.00000
      5       0.0646      1.00000
      6       0.0969      1.00000
      7       1.0963      1.00000
      8       1.1360      1.00000
      9       1.8131      1.00000
     10       2.7005      1.00335
     11       4.1006     -0.00000
     12       4.1164     -0.00000
     13       5.9185     -0.00000
     14       5.9739     -0.00000
     15       5.9775     -0.00000
     16       8.0326     -0.00000
 Fermi energy:         3.1501335418

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8406      1.00000
      2      -9.9754      1.00000
      3      -8.5870      1.00000
      4      -6.7537      1.00000
      5      -4.3961      1.00000
      6      -1.5956      1.00000
      7       1.4848      1.00000
      8       4.5644     -0.00000
      9       5.4047     -0.00000
     10       7.9175     -0.00000
     11       7.9508     -0.00000
     12      11.8872      0.00000
     13      12.1453      0.00000
     14      16.1034      0.00000
     15      16.1278      0.00000
     16      16.5045      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4697      1.00000
      2      -9.6032      1.00000
      3      -8.2134      1.00000
      4      -6.3761      1.00000
      5      -4.0113      1.00000
      6      -1.2193      1.00000
      7       1.8644      1.00000
      8       4.8883     -0.00000
      9       5.7144     -0.00000
     10       8.2126     -0.00000
     11       8.2427     -0.00000
     12      11.8774      0.00000
     13      12.1637      0.00000
     14      12.2665      0.00000
     15      12.9002      0.00000
     16      13.7305      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4697      1.00000
      2      -9.6032      1.00000
      3      -8.2134      1.00000
      4      -6.3761      1.00000
      5      -4.0113      1.00000
      6      -1.2193      1.00000
      7       1.8644      1.00000
      8       4.8883     -0.00000
      9       5.7144     -0.00000
     10       8.2126     -0.00000
     11       8.2427     -0.00000
     12      11.8774      0.00000
     13      12.1637      0.00000
     14      12.2665      0.00000
     15      12.9002      0.00000
     16      13.7359      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4697      1.00000
      2      -9.6032      1.00000
      3      -8.2134      1.00000
      4      -6.3761      1.00000
      5      -4.0113      1.00000
      6      -1.2193      1.00000
      7       1.8644      1.00000
      8       4.8883     -0.00000
      9       5.7144     -0.00000
     10       8.2126     -0.00000
     11       8.2427     -0.00000
     12      11.8774      0.00000
     13      12.1637      0.00000
     14      12.2665      0.00000
     15      12.9003      0.00000
     16      13.7362      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3563      1.00000
      2      -8.4859      1.00000
      3      -7.0918      1.00000
      4      -5.2434      1.00000
      5      -2.8606      1.00000
      6      -0.0960      1.00000
      7       2.9571      1.02038
      8       5.7406     -0.00000
      9       6.5931     -0.00000
     10       7.3359     -0.00000
     11       7.9400     -0.00000
     12       9.0646      0.00000
     13       9.1968      0.00000
     14       9.4142      0.00000
     15      10.7264      0.00000
     16      12.1414      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3563      1.00000
      2      -8.4859      1.00000
      3      -7.0918      1.00000
      4      -5.2434      1.00000
      5      -2.8606      1.00000
      6      -0.0960      1.00000
      7       2.9571      1.02038
      8       5.7406     -0.00000
      9       6.5931     -0.00000
     10       7.3359     -0.00000
     11       7.9400     -0.00000
     12       9.0646      0.00000
     13       9.1968      0.00000
     14       9.4142      0.00000
     15      10.7264      0.00000
     16      12.1399      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3563      1.00000
      2      -8.4859      1.00000
      3      -7.0918      1.00000
      4      -5.2434      1.00000
      5      -2.8606      1.00000
      6      -0.0960      1.00000
      7       2.9571      1.02038
      8       5.7406     -0.00000
      9       6.5931     -0.00000
     10       7.3359     -0.00000
     11       7.9400     -0.00000
     12       9.0646      0.00000
     13       9.1968      0.00000
     14       9.4142      0.00000
     15      10.7264      0.00000
     16      12.1996      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4974      1.00000
      2      -6.6199      1.00000
      3      -5.2211      1.00000
      4      -3.3616      1.00000
      5      -0.9849      1.00000
      6       1.5899      1.00000
      7       2.5998      1.00037
      8       3.5421     -0.00895
      9       4.8044     -0.00000
     10       5.0483     -0.00000
     11       6.5266     -0.00000
     12       7.5994     -0.00000
     13       8.2070     -0.00000
     14       8.6597      0.00000
     15      10.5048      0.00000
     16      10.8098      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4974      1.00000
      2      -6.6199      1.00000
      3      -5.2211      1.00000
      4      -3.3616      1.00000
      5      -0.9849      1.00000
      6       1.5899      1.00000
      7       2.5998      1.00037
      8       3.5421     -0.00895
      9       4.8044     -0.00000
     10       5.0483     -0.00000
     11       6.5266     -0.00000
     12       7.5994     -0.00000
     13       8.2070     -0.00000
     14       8.6597      0.00000
     15      10.5025      0.00000
     16      10.8003      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4974      1.00000
      2      -6.6199      1.00000
      3      -5.2211      1.00000
      4      -3.3616      1.00000
      5      -0.9849      1.00000
      6       1.5899      1.00000
      7       2.5998      1.00037
      8       3.5421     -0.00895
      9       4.8044     -0.00000
     10       5.0483     -0.00000
     11       6.5266     -0.00000
     12       7.5994     -0.00000
     13       8.2070     -0.00000
     14       8.6597      0.00000
     15      10.5028      0.00000
     16      10.8056      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8851      1.00000
      2      -4.0014      1.00000
      3      -2.6185      1.00000
      4      -1.5396      1.00000
      5      -0.9534      1.00000
      6      -0.5600      1.00000
      7       0.7959      1.00000
      8       1.9558      1.00000
      9       2.8027      1.01722
     10       4.3963     -0.00000
     11       5.0467     -0.00000
     12       7.1770     -0.00000
     13       7.4720     -0.00000
     14       9.6354      0.00000
     15      10.0163      0.00000
     16      10.3424      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8851      1.00000
      2      -4.0014      1.00000
      3      -2.6185      1.00000
      4      -1.5396      1.00000
      5      -0.9534      1.00000
      6      -0.5600      1.00000
      7       0.7959      1.00000
      8       1.9558      1.00000
      9       2.8027      1.01722
     10       4.3963     -0.00000
     11       5.0467     -0.00000
     12       7.1770     -0.00000
     13       7.4720     -0.00000
     14       9.6355      0.00000
     15      10.0143      0.00000
     16      10.3420      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8851      1.00000
      2      -4.0014      1.00000
      3      -2.6185      1.00000
      4      -1.5396      1.00000
      5      -0.9534      1.00000
      6      -0.5600      1.00000
      7       0.7959      1.00000
      8       1.9558      1.00000
      9       2.8027      1.01722
     10       4.3963     -0.00000
     11       5.0467     -0.00000
     12       7.1770     -0.00000
     13       7.4720     -0.00000
     14       9.6354      0.00000
     15      10.0151      0.00000
     16      10.3421      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7275      1.00000
      2      -8.8585      1.00000
      3      -7.4658      1.00000
      4      -5.6209      1.00000
      5      -3.2434      1.00000
      6      -0.4685      1.00000
      7       2.6057      1.00042
      8       5.5101     -0.00000
      9       6.3257     -0.00000
     10       8.6792      0.00000
     11       8.7265      0.00000
     12       9.9274      0.00000
     13       9.9958      0.00000
     14      10.4278      0.00000
     15      10.5824      0.00000
     16      11.4426      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7275      1.00000
      2      -8.8585      1.00000
      3      -7.4658      1.00000
      4      -5.6209      1.00000
      5      -3.2434      1.00000
      6      -0.4685      1.00000
      7       2.6057      1.00042
      8       5.5101     -0.00000
      9       6.3257     -0.00000
     10       8.6792      0.00000
     11       8.7265      0.00000
     12       9.9274      0.00000
     13       9.9958      0.00000
     14      10.4277      0.00000
     15      10.5824      0.00000
     16      11.4343      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7275      1.00000
      2      -8.8585      1.00000
      3      -7.4658      1.00000
      4      -5.6209      1.00000
      5      -3.2434      1.00000
      6      -0.4685      1.00000
      7       2.6057      1.00042
      8       5.5101     -0.00000
      9       6.3257     -0.00000
     10       8.6792      0.00000
     11       8.7265      0.00000
     12       9.9274      0.00000
     13       9.9958      0.00000
     14      10.4277      0.00000
     15      10.5824      0.00000
     16      11.4242      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.1559      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.0868      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0562      0.00000
     16      10.1143      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0559      0.00000
     16      10.0487      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.1519      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2417      1.00000
      2      -7.3669      1.00000
      3      -5.9695      1.00000
      4      -4.1118      1.00000
      5      -1.7234      1.00000
      6       0.9989      1.00000
      7       3.8689     -0.00000
      8       5.1319     -0.00000
      9       5.9986     -0.00000
     10       6.8484     -0.00000
     11       7.2105     -0.00000
     12       7.6081     -0.00000
     13       8.2525     -0.00000
     14       8.6203      0.00000
     15       9.0558      0.00000
     16      10.1450      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91366
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7673      0.00000
     16       9.4121      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91367
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7700      0.00000
     16       9.4084      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91367
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7676      0.00000
     16       9.4131      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91367
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7674      0.00000
     16       9.4101      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91367
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7677      0.00000
     16       9.4189      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0062      1.00000
      2      -5.1231      1.00000
      3      -3.7266      1.00000
      4      -1.8768      1.00000
      5       0.2744      1.00000
      6       0.7511      1.00000
      7       1.7351      1.00000
      8       3.0320      0.91367
      9       3.4841     -0.01955
     10       4.8290     -0.00000
     11       6.0580     -0.00000
     12       6.8113     -0.00000
     13       7.2877     -0.00000
     14       8.1559     -0.00000
     15       8.7674      0.00000
     16       9.4173      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0070      1.00000
      3      -2.1483      1.00000
      4      -2.1333      1.00000
      5      -1.0035      1.00000
      6      -0.6117      1.00000
      7       0.9201      1.00000
      8       1.6551      1.00000
      9       3.5633     -0.00633
     10       3.6992     -0.00034
     11       5.7792     -0.00000
     12       6.2187     -0.00000
     13       6.8349     -0.00000
     14       7.6573     -0.00000
     15       8.7536      0.00000
     16       8.8925      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0070      1.00000
      3      -2.1483      1.00000
      4      -2.1333      1.00000
      5      -1.0035      1.00000
      6      -0.6117      1.00000
      7       0.9201      1.00000
      8       1.6551      1.00000
      9       3.5633     -0.00633
     10       3.6992     -0.00034
     11       5.7792     -0.00000
     12       6.2187     -0.00000
     13       6.8349     -0.00000
     14       7.6573     -0.00000
     15       8.7533      0.00000
     16       8.8876      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0299      1.00000
      2      -3.0070      1.00000
      3      -2.1483      1.00000
      4      -2.1333      1.00000
      5      -1.0035      1.00000
      6      -0.6117      1.00000
      7       0.9201      1.00000
      8       1.6551      1.00000
      9       3.5633     -0.00633
     10       3.6992     -0.00034
     11       5.7792     -0.00000
     12       6.2187     -0.00000
     13       6.8349     -0.00000
     14       7.6573     -0.00000
     15       8.7731      0.00000
     16       8.8991      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3800      1.00000
      2      -5.4970      1.00000
      3      -4.0989      1.00000
      4      -2.2383      1.00000
      5       0.0993      1.00000
      6       2.5355      1.00006
      7       3.4950     -0.01692
      8       3.7965     -0.00002
      9       4.5407     -0.00000
     10       4.6035     -0.00000
     11       5.5798     -0.00000
     12       5.9187     -0.00000
     13       6.3668     -0.00000
     14       7.3464     -0.00000
     15       8.0077     -0.00000
     16       8.7385      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3800      1.00000
      2      -5.4970      1.00000
      3      -4.0989      1.00000
      4      -2.2383      1.00000
      5       0.0993      1.00000
      6       2.5355      1.00006
      7       3.4950     -0.01692
      8       3.7965     -0.00002
      9       4.5407     -0.00000
     10       4.6035     -0.00000
     11       5.5798     -0.00000
     12       5.9187     -0.00000
     13       6.3668     -0.00000
     14       7.3464     -0.00000
     15       8.0077     -0.00000
     16       8.7730      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3800      1.00000
      2      -5.4970      1.00000
      3      -4.0989      1.00000
      4      -2.2383      1.00000
      5       0.0993      1.00000
      6       2.5355      1.00006
      7       3.4950     -0.01692
      8       3.7965     -0.00002
      9       4.5407     -0.00000
     10       4.6035     -0.00000
     11       5.5798     -0.00000
     12       5.9187     -0.00000
     13       6.3668     -0.00000
     14       7.3464     -0.00000
     15       8.0077     -0.00000
     16       8.7323      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98724
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.3643     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2552     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2561     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98724
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2572     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2573     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.8777      1.00000
      3      -1.5078      1.00000
      4      -0.4362      1.00000
      5       0.1385      1.00000
      6       0.5287      1.00000
      7       1.8586      1.00000
      8       2.5831      1.00024
      9       2.9909      0.98725
     10       3.5340     -0.01012
     11       4.1839     -0.00000
     12       5.3190     -0.00000
     13       5.5912     -0.00000
     14       6.3796     -0.00000
     15       7.0894     -0.00000
     16       8.2558     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8327      1.00000
      2      -0.8110      1.00000
      3      -0.7623      1.00000
      4       0.0431      1.00000
      5       0.0646      1.00000
      6       0.0969      1.00000
      7       1.0963      1.00000
      8       1.1360      1.00000
      9       1.8131      1.00000
     10       2.7005      1.00335
     11       4.1006     -0.00000
     12       4.1164     -0.00000
     13       5.9185     -0.00000
     14       5.9739     -0.00000
     15       5.9775     -0.00000
     16       8.0200     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.492  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.492   0.000  -0.003  -0.000  -0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000  -0.000   5.466
  0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.089 -62.004  -0.000  -0.055  -0.000  -0.000  -0.027   0.000
-62.004  33.117   0.000   0.020   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.055   0.020  -0.000   1.722  -0.000   0.000  -0.264  -0.000
 -0.000   0.000  -0.000  -0.000   2.090   0.000   0.000  -0.324
 -0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.7738: real time    124.6410
    FORNL :  cpu time      0.4264: real time      0.4310
    FORCOR:  cpu time      1.9736: real time      1.9845
    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
 -----------------------------------------------------------------------------------------------
   0.393E-05 0.639E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   -.380E-05 -.888E-05 -.131E+01
   0.507E-06 0.790E-05 0.896E+02   -.312E-14 0.226E-14 -.896E+02   -.276E-06 -.486E-05 0.989E-01
   0.108E-05 0.232E-05 -.181E+01   -.128E-12 -.768E-13 0.163E+01   -.660E-06 -.392E-05 0.213E+00
   -.217E-05 0.437E-05 -.908E+02   0.114E-12 0.743E-13 0.908E+02   0.310E-05 -.385E-05 0.379E-01
   0.479E-05 -.927E-05 -.178E+03   -.365E-13 -.243E-13 0.177E+03   -.682E-05 0.115E-04 0.954E+00
 -----------------------------------------------------------------------------------------------
   0.715E-05 0.114E-04 0.500E-02   -.971E-14 0.313E-14 0.000E+00   -.845E-05 -.100E-04 -.107E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000003     -0.141276
      0.00000      0.00000      2.33311         0.000000      0.000003      0.092691
      1.42873      0.82488      4.66621         0.000000     -0.000002      0.024662
      2.85746      1.64976      7.03653         0.000001      0.000000      0.007310
      0.00000      0.00000      9.43847        -0.000002      0.000002      0.016612
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.006307


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80660199 eV

  energy  without entropy=      -13.81421653  energy(sigma->0) =      -13.80914017
 
 d Force = 0.8293654E-04[ 0.826E-04, 0.832E-04]  d Energy = 0.6827236E-04 0.147E-04
 d Force = 0.9172919E+00[ 0.917E+00, 0.918E+00]  d Ewald  = 0.9172919E+00-0.926E-08


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


    POTLOK:  cpu time      1.9658: real time      1.9770


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.159E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8668
 eigenvalue spectrum of G is  1.8668


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


    WAVPRE:  cpu time      0.0060: real time      0.0617
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0482: real time      0.0485
    POTLOK:  cpu time      1.9666: real time      1.9782
    EDDIAG:  cpu time    176.7892: real time    178.2157
    CHARGE:  cpu time      0.1722: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   1739.5675: real time   1755.2785


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


    POTLOK:  cpu time      0.7247: real time      0.7308
    SETDIJ:  cpu time      1.2269: real time      1.2322
    TRIAL :  cpu time    177.5562: real time    179.0380
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.6878: real time    181.1831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1581014E-02  (-0.1485968E-02)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0014647 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -681.11524704
  -exchange      EXHF   =        33.17350282
  -V(xc)+E(xc)   XCENC  =       -83.58165364
  PAW double counting   =    101036.41856750  -100935.45698490
  entropy T*S    EENTRO =         0.00747434
  eigenvalues    EBANDS =       -34.17173979
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80501249 eV

  energy without entropy =      -13.81248682  energy(sigma->0) =      -13.80750393
  exchange ACFDT corr.  =         0.00043688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7296
    SETDIJ:  cpu time      1.2261: real time      1.2316
    TRIAL :  cpu time    177.3415: real time    178.8103
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.4665: real time    180.9480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6528279E-03  (-0.9806388E-03)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.0014623 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.36268880
  -exchange      EXHF   =        33.17033441
  -V(xc)+E(xc)   XCENC  =       -83.58275124
  PAW double counting   =    101020.80184493  -100919.84010553
  entropy T*S    EENTRO =         0.00744041
  eigenvalues    EBANDS =       -34.92073517
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80566531 eV

  energy without entropy =      -13.81310572  energy(sigma->0) =      -13.80814545
  exchange ACFDT corr.  =         0.00046643  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7299
    SETDIJ:  cpu time      1.2326: real time      1.2381
    TRIAL :  cpu time    177.2831: real time    178.7526
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1719: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    179.4146: real time    180.8966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4103951E-03  (-0.5982261E-03)
 number of electron      15.0000000 magnetization       0.0000018
 augmentation part       -0.0014642 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.03019900
  -exchange      EXHF   =        33.16835265
  -V(xc)+E(xc)   XCENC  =       -83.58347178
  PAW double counting   =    101017.66948406  -100916.70774998
  entropy T*S    EENTRO =         0.00750769
  eigenvalues    EBANDS =       -35.25089380
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80607571 eV

  energy without entropy =      -13.81358340  energy(sigma->0) =      -13.80857827
  exchange ACFDT corr.  =         0.00036592  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7298
    SETDIJ:  cpu time      1.2303: real time      1.2354
    TRIAL :  cpu time    177.4339: real time    178.9018
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.5631: real time    181.0434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3729804E-03  (-0.1786297E-03)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0014685 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.24047193
  -exchange      EXHF   =        33.16815773
  -V(xc)+E(xc)   XCENC  =       -83.58354539
  PAW double counting   =    101025.39677929  -100924.43504875
  entropy T*S    EENTRO =         0.00756116
  eigenvalues    EBANDS =       -35.04078908
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80644869 eV

  energy without entropy =      -13.81400985  energy(sigma->0) =      -13.80896908
  exchange ACFDT corr.  =         0.00039909  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7299
    SETDIJ:  cpu time      1.2288: real time      1.2339
    TRIAL :  cpu time    177.3367: real time    178.8025
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.4648: real time    180.9429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033489E-03  (-0.1175376E-03)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0014706 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.46067889
  -exchange      EXHF   =        33.16864881
  -V(xc)+E(xc)   XCENC  =       -83.58339119
  PAW double counting   =    101035.25044664  -100934.28884500
  entropy T*S    EENTRO =         0.00755734
  eigenvalues    EBANDS =       -34.82125531
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80655204 eV

  energy without entropy =      -13.81410938  energy(sigma->0) =      -13.80907115
  exchange ACFDT corr.  =         0.00042650  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7303
    SETDIJ:  cpu time      1.2269: real time      1.2321
    TRIAL :  cpu time    177.6218: real time    179.0805
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1732: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    179.7494: real time    181.2203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6384807E-04  (-0.9228561E-04)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0014696 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.43284873
  -exchange      EXHF   =        33.16882467
  -V(xc)+E(xc)   XCENC  =       -83.58334534
  PAW double counting   =    101042.64615981  -100941.68461000
  entropy T*S    EENTRO =         0.00753911
  eigenvalues    EBANDS =       -34.84931538
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80661589 eV

  energy without entropy =      -13.81415499  energy(sigma->0) =      -13.80912892
  exchange ACFDT corr.  =         0.00042604  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2290: real time      1.2342
    TRIAL :  cpu time    177.5111: real time    178.9799
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1718: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    179.6387: real time    181.1197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4091793E-04  (-0.2981963E-04)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0014673 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.32298413
  -exchange      EXHF   =        33.16874788
  -V(xc)+E(xc)   XCENC  =       -83.58337109
  PAW double counting   =    101049.60244689  -100948.64089934
  entropy T*S    EENTRO =         0.00753781
  eigenvalues    EBANDS =       -34.95909785
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80665680 eV

  energy without entropy =      -13.81419461  energy(sigma->0) =      -13.80916941
  exchange ACFDT corr.  =         0.00041660  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7303
    SETDIJ:  cpu time      1.2363: real time      1.2415
    TRIAL :  cpu time    177.3742: real time    178.8355
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    179.5098: real time    180.9833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1978144E-04  (-0.1990757E-04)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0014638 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.31299875
  -exchange      EXHF   =        33.16886608
  -V(xc)+E(xc)   XCENC  =       -83.58333277
  PAW double counting   =    101059.70722314  -100958.74568001
  entropy T*S    EENTRO =         0.00755184
  eigenvalues    EBANDS =       -34.96925383
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80667658 eV

  energy without entropy =      -13.81422842  energy(sigma->0) =      -13.80919386
  exchange ACFDT corr.  =         0.00041628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7296
    SETDIJ:  cpu time      1.2376: real time      1.2428
    TRIAL :  cpu time    177.1155: real time    178.5730
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.2522: real time    180.7221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1436220E-04  (-0.1134865E-04)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0014595 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.37335364
  -exchange      EXHF   =        33.16903950
  -V(xc)+E(xc)   XCENC  =       -83.58327194
  PAW double counting   =    101071.27244334  -100970.31091874
  entropy T*S    EENTRO =         0.00756106
  eigenvalues    EBANDS =       -34.90914305
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80669095 eV

  energy without entropy =      -13.81425201  energy(sigma->0) =      -13.80921130
  exchange ACFDT corr.  =         0.00042322  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7295
    SETDIJ:  cpu time      1.2375: real time      1.2426
    TRIAL :  cpu time    177.4987: real time    178.9634
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    176.4625: real time    177.8883
    CHARGE:  cpu time      0.1717: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    356.0977: real time    358.9999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6030212E-05  (-0.8368675E-05)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0014553 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.33957749
  -Hartree energ DENC   =      -680.40086417
  -exchange      EXHF   =        33.16894459
  -V(xc)+E(xc)   XCENC  =       -83.58326506
  PAW double counting   =    101081.32629447  -100980.36476093
  entropy T*S    EENTRO =         0.00755923
  eigenvalues    EBANDS =       -34.88167678
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80669698 eV

  energy without entropy =      -13.81425621  energy(sigma->0) =      -13.80921672
  exchange ACFDT corr.  =         0.00042748  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0367


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8303       2 -69.8285       3 -69.7523       4 -69.8864       5 -69.8539
 
 
 
 E-fermi :   3.1521     XC(G=0):  -5.1335     alpha+bet : -8.9779

 Fermi energy:         3.1520840821

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8258      1.00000
      2      -9.9667      1.00000
      3      -8.5807      1.00000
      4      -6.7486      1.00000
      5      -4.3979      1.00000
      6      -1.5936      1.00000
      7       1.4791      1.00000
      8       4.5590     -0.00000
      9       5.3971     -0.00000
     10       7.9139     -0.00000
     11       7.9449     -0.00000
     12      11.8842      0.00000
     13      12.1414      0.00000
     14      16.1245      0.00000
     15      16.1468      0.00000
     16      16.1649      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4548      1.00000
      2      -9.5945      1.00000
      3      -8.2071      1.00000
      4      -6.3711      1.00000
      5      -4.0132      1.00000
      6      -1.2173      1.00000
      7       1.8587      1.00000
      8       4.8830     -0.00000
      9       5.7068     -0.00000
     10       8.2090     -0.00000
     11       8.2371     -0.00000
     12      11.8863      0.00000
     13      12.1678      0.00000
     14      12.2652      0.00000
     15      12.9043      0.00000
     16      13.7730      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4548      1.00000
      2      -9.5945      1.00000
      3      -8.2071      1.00000
      4      -6.3711      1.00000
      5      -4.0132      1.00000
      6      -1.2173      1.00000
      7       1.8587      1.00000
      8       4.8830     -0.00000
      9       5.7068     -0.00000
     10       8.2090     -0.00000
     11       8.2371     -0.00000
     12      11.8863      0.00000
     13      12.1678      0.00000
     14      12.2652      0.00000
     15      12.9042      0.00000
     16      13.8025      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4548      1.00000
      2      -9.5945      1.00000
      3      -8.2071      1.00000
      4      -6.3711      1.00000
      5      -4.0132      1.00000
      6      -1.2173      1.00000
      7       1.8587      1.00000
      8       4.8830     -0.00000
      9       5.7068     -0.00000
     10       8.2090     -0.00000
     11       8.2371     -0.00000
     12      11.8863      0.00000
     13      12.1678      0.00000
     14      12.2652      0.00000
     15      12.9042      0.00000
     16      13.7366      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3414      1.00000
      2      -8.4771      1.00000
      3      -7.0855      1.00000
      4      -5.2382      1.00000
      5      -2.8624      1.00000
      6      -0.0939      1.00000
      7       2.9519      1.02558
      8       5.7372     -0.00000
      9       6.5870     -0.00000
     10       7.3455     -0.00000
     11       7.9483     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4110      0.00000
     15      10.7314      0.00000
     16      12.2107      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3414      1.00000
      2      -8.4771      1.00000
      3      -7.0855      1.00000
      4      -5.2382      1.00000
      5      -2.8624      1.00000
      6      -0.0939      1.00000
      7       2.9519      1.02558
      8       5.7372     -0.00000
      9       6.5870     -0.00000
     10       7.3455     -0.00000
     11       7.9483     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4110      0.00000
     15      10.7314      0.00000
     16      12.1471      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3414      1.00000
      2      -8.4771      1.00000
      3      -7.0855      1.00000
      4      -5.2382      1.00000
      5      -2.8624      1.00000
      6      -0.0939      1.00000
      7       2.9519      1.02558
      8       5.7372     -0.00000
      9       6.5870     -0.00000
     10       7.3455     -0.00000
     11       7.9483     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4110      0.00000
     15      10.7314      0.00000
     16      12.1414      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4824      1.00000
      2      -6.6110      1.00000
      3      -5.2147      1.00000
      4      -3.3562      1.00000
      5      -0.9864      1.00000
      6       1.5945      1.00000
      7       2.6118      1.00042
      8       3.5497     -0.00854
      9       4.8078     -0.00000
     10       5.0467     -0.00000
     11       6.5319     -0.00000
     12       7.5947     -0.00000
     13       8.1997     -0.00000
     14       8.6584      0.00000
     15      10.4990      0.00000
     16      10.7958      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4824      1.00000
      2      -6.6110      1.00000
      3      -5.2147      1.00000
      4      -3.3562      1.00000
      5      -0.9864      1.00000
      6       1.5945      1.00000
      7       2.6118      1.00042
      8       3.5497     -0.00854
      9       4.8078     -0.00000
     10       5.0467     -0.00000
     11       6.5319     -0.00000
     12       7.5947     -0.00000
     13       8.1997     -0.00000
     14       8.6584      0.00000
     15      10.4986      0.00000
     16      10.7917      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4824      1.00000
      2      -6.6110      1.00000
      3      -5.2147      1.00000
      4      -3.3562      1.00000
      5      -0.9864      1.00000
      6       1.5945      1.00000
      7       2.6118      1.00042
      8       3.5497     -0.00854
      9       4.8078     -0.00000
     10       5.0467     -0.00000
     11       6.5319     -0.00000
     12       7.5947     -0.00000
     13       8.1997     -0.00000
     14       8.6584      0.00000
     15      10.5008      0.00000
     16      10.8088      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8700      1.00000
      2      -3.9923      1.00000
      3      -2.6119      1.00000
      4      -1.5248      1.00000
      5      -0.9448      1.00000
      6      -0.5531      1.00000
      7       0.8009      1.00000
      8       1.9547      1.00000
      9       2.8080      1.01724
     10       4.3984     -0.00000
     11       5.0453     -0.00000
     12       7.1734     -0.00000
     13       7.4726     -0.00000
     14       9.6306      0.00000
     15      10.0137      0.00000
     16      10.3349      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8700      1.00000
      2      -3.9923      1.00000
      3      -2.6119      1.00000
      4      -1.5248      1.00000
      5      -0.9448      1.00000
      6      -0.5531      1.00000
      7       0.8009      1.00000
      8       1.9547      1.00000
      9       2.8080      1.01724
     10       4.3984     -0.00000
     11       5.0453     -0.00000
     12       7.1734     -0.00000
     13       7.4726     -0.00000
     14       9.6305      0.00000
     15      10.0137      0.00000
     16      10.3348      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8700      1.00000
      2      -3.9923      1.00000
      3      -2.6119      1.00000
      4      -1.5248      1.00000
      5      -0.9448      1.00000
      6      -0.5531      1.00000
      7       0.8009      1.00000
      8       1.9547      1.00000
      9       2.8080      1.01724
     10       4.3984     -0.00000
     11       5.0453     -0.00000
     12       7.1734     -0.00000
     13       7.4726     -0.00000
     14       9.6305      0.00000
     15      10.0130      0.00000
     16      10.3361      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7127      1.00000
      2      -8.8497      1.00000
      3      -7.4595      1.00000
      4      -5.6158      1.00000
      5      -3.2452      1.00000
      6      -0.4664      1.00000
      7       2.6001      1.00033
      8       5.5051     -0.00000
      9       6.3183     -0.00000
     10       8.6765      0.00000
     11       8.7248      0.00000
     12       9.9398      0.00000
     13      10.0060      0.00000
     14      10.4375      0.00000
     15      10.5896      0.00000
     16      11.4322      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7127      1.00000
      2      -8.8497      1.00000
      3      -7.4595      1.00000
      4      -5.6158      1.00000
      5      -3.2452      1.00000
      6      -0.4664      1.00000
      7       2.6001      1.00033
      8       5.5051     -0.00000
      9       6.3183     -0.00000
     10       8.6765      0.00000
     11       8.7248      0.00000
     12       9.9398      0.00000
     13      10.0060      0.00000
     14      10.4375      0.00000
     15      10.5896      0.00000
     16      11.4315      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7127      1.00000
      2      -8.8497      1.00000
      3      -7.4595      1.00000
      4      -5.6158      1.00000
      5      -3.2452      1.00000
      6      -0.4664      1.00000
      7       2.6001      1.00033
      8       5.5051     -0.00000
      9       6.3183     -0.00000
     10       8.6765      0.00000
     11       8.7248      0.00000
     12       9.9398      0.00000
     13      10.0060      0.00000
     14      10.4375      0.00000
     15      10.5896      0.00000
     16      11.5507      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0628      0.00000
     16      10.1485      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0628      0.00000
     16      10.0202      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0628      0.00000
     16       9.9825      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0628      0.00000
     16      10.0811      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6283      0.00000
     15       9.0628      0.00000
     16      10.0136      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0628      0.00000
     16      10.0179      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91275
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7663      0.00000
     16       9.4064      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91276
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7666      0.00000
     16       9.4055      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91275
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7664      0.00000
     16       9.4094      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91275
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7662      0.00000
     16       9.4125      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91275
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7682      0.00000
     16       9.4082      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91275
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7663      0.00000
     16       9.4132      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0149      1.00000
      2      -2.9919      1.00000
      3      -2.1401      1.00000
      4      -2.1228      1.00000
      5      -0.9960      1.00000
      6      -0.6055      1.00000
      7       0.9253      1.00000
      8       1.6598      1.00000
      9       3.5618     -0.00689
     10       3.6983     -0.00040
     11       5.7847     -0.00000
     12       6.2207     -0.00000
     13       6.8451     -0.00000
     14       7.6634     -0.00000
     15       8.7484      0.00000
     16       8.8913      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0149      1.00000
      2      -2.9919      1.00000
      3      -2.1401      1.00000
      4      -2.1228      1.00000
      5      -0.9960      1.00000
      6      -0.6055      1.00000
      7       0.9253      1.00000
      8       1.6598      1.00000
      9       3.5618     -0.00689
     10       3.6983     -0.00040
     11       5.7847     -0.00000
     12       6.2207     -0.00000
     13       6.8451     -0.00000
     14       7.6634     -0.00000
     15       8.7484      0.00000
     16       8.8912      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0149      1.00000
      2      -2.9919      1.00000
      3      -2.1401      1.00000
      4      -2.1228      1.00000
      5      -0.9960      1.00000
      6      -0.6055      1.00000
      7       0.9253      1.00000
      8       1.6598      1.00000
      9       3.5618     -0.00689
     10       3.6983     -0.00040
     11       5.7847     -0.00000
     12       6.2207     -0.00000
     13       6.8451     -0.00000
     14       7.6634     -0.00000
     15       8.7485      0.00000
     16       8.8938      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3650      1.00000
      2      -5.4880      1.00000
      3      -4.0925      1.00000
      4      -2.2328      1.00000
      5       0.0982      1.00000
      6       2.5416      1.00007
      7       3.5086     -0.01578
      8       3.8083     -0.00002
      9       4.5474     -0.00000
     10       4.6125     -0.00000
     11       5.5870     -0.00000
     12       5.9204     -0.00000
     13       6.3664     -0.00000
     14       7.3505     -0.00000
     15       8.0121     -0.00000
     16       8.7262      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3650      1.00000
      2      -5.4880      1.00000
      3      -4.0925      1.00000
      4      -2.2328      1.00000
      5       0.0982      1.00000
      6       2.5416      1.00007
      7       3.5086     -0.01577
      8       3.8083     -0.00002
      9       4.5474     -0.00000
     10       4.6125     -0.00000
     11       5.5870     -0.00000
     12       5.9204     -0.00000
     13       6.3664     -0.00000
     14       7.3505     -0.00000
     15       8.0122     -0.00000
     16       9.0319      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3650      1.00000
      2      -5.4880      1.00000
      3      -4.0925      1.00000
      4      -2.2328      1.00000
      5       0.0982      1.00000
      6       2.5416      1.00007
      7       3.5086     -0.01578
      8       3.8083     -0.00002
      9       4.5474     -0.00000
     10       4.6125     -0.00000
     11       5.5870     -0.00000
     12       5.9204     -0.00000
     13       6.3664     -0.00000
     14       7.3505     -0.00000
     15       8.0122     -0.00000
     16       8.8694      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98492
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2556     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98492
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2776     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98492
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2523     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98493
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2515     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98492
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2527     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98492
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2517     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8176      1.00000
      2      -0.7954      1.00000
      3      -0.7474      1.00000
      4       0.0546      1.00000
      5       0.0713      1.00000
      6       0.1073      1.00000
      7       1.1012      1.00000
      8       1.1477      1.00000
      9       1.8175      1.00000
     10       2.7053      1.00341
     11       4.1068     -0.00000
     12       4.1186     -0.00000
     13       5.9149     -0.00000
     14       5.9735     -0.00000
     15       5.9759     -0.00000
     16       8.0341     -0.00000
 Fermi energy:         3.1520840821

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8258      1.00000
      2      -9.9667      1.00000
      3      -8.5807      1.00000
      4      -6.7486      1.00000
      5      -4.3979      1.00000
      6      -1.5935      1.00000
      7       1.4791      1.00000
      8       4.5590     -0.00000
      9       5.3971     -0.00000
     10       7.9139     -0.00000
     11       7.9449     -0.00000
     12      11.8842      0.00000
     13      12.1414      0.00000
     14      16.1158      0.00000
     15      16.1386      0.00000
     16      16.4660      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4548      1.00000
      2      -9.5945      1.00000
      3      -8.2071      1.00000
      4      -6.3711      1.00000
      5      -4.0132      1.00000
      6      -1.2173      1.00000
      7       1.8587      1.00000
      8       4.8830     -0.00000
      9       5.7068     -0.00000
     10       8.2090     -0.00000
     11       8.2371     -0.00000
     12      11.8863      0.00000
     13      12.1678      0.00000
     14      12.2652      0.00000
     15      12.9042      0.00000
     16      13.7366      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4548      1.00000
      2      -9.5945      1.00000
      3      -8.2071      1.00000
      4      -6.3711      1.00000
      5      -4.0132      1.00000
      6      -1.2173      1.00000
      7       1.8587      1.00000
      8       4.8830     -0.00000
      9       5.7068     -0.00000
     10       8.2090     -0.00000
     11       8.2371     -0.00000
     12      11.8863      0.00000
     13      12.1678      0.00000
     14      12.2652      0.00000
     15      12.9042      0.00000
     16      13.7418      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4548      1.00000
      2      -9.5945      1.00000
      3      -8.2071      1.00000
      4      -6.3711      1.00000
      5      -4.0132      1.00000
      6      -1.2173      1.00000
      7       1.8587      1.00000
      8       4.8830     -0.00000
      9       5.7068     -0.00000
     10       8.2090     -0.00000
     11       8.2371     -0.00000
     12      11.8863      0.00000
     13      12.1678      0.00000
     14      12.2652      0.00000
     15      12.9042      0.00000
     16      13.7420      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3414      1.00000
      2      -8.4771      1.00000
      3      -7.0855      1.00000
      4      -5.2382      1.00000
      5      -2.8624      1.00000
      6      -0.0939      1.00000
      7       2.9519      1.02558
      8       5.7372     -0.00000
      9       6.5870     -0.00000
     10       7.3455     -0.00000
     11       7.9483     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4110      0.00000
     15      10.7314      0.00000
     16      12.1510      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3414      1.00000
      2      -8.4771      1.00000
      3      -7.0855      1.00000
      4      -5.2382      1.00000
      5      -2.8624      1.00000
      6      -0.0939      1.00000
      7       2.9519      1.02558
      8       5.7372     -0.00000
      9       6.5870     -0.00000
     10       7.3455     -0.00000
     11       7.9483     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4110      0.00000
     15      10.7314      0.00000
     16      12.1493      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3414      1.00000
      2      -8.4771      1.00000
      3      -7.0855      1.00000
      4      -5.2382      1.00000
      5      -2.8624      1.00000
      6      -0.0939      1.00000
      7       2.9519      1.02558
      8       5.7372     -0.00000
      9       6.5870     -0.00000
     10       7.3455     -0.00000
     11       7.9483     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4110      0.00000
     15      10.7314      0.00000
     16      12.2024      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4824      1.00000
      2      -6.6110      1.00000
      3      -5.2147      1.00000
      4      -3.3562      1.00000
      5      -0.9864      1.00000
      6       1.5945      1.00000
      7       2.6118      1.00042
      8       3.5497     -0.00854
      9       4.8078     -0.00000
     10       5.0467     -0.00000
     11       6.5319     -0.00000
     12       7.5947     -0.00000
     13       8.1997     -0.00000
     14       8.6584      0.00000
     15      10.5011      0.00000
     16      10.8041      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4824      1.00000
      2      -6.6110      1.00000
      3      -5.2147      1.00000
      4      -3.3562      1.00000
      5      -0.9864      1.00000
      6       1.5945      1.00000
      7       2.6118      1.00042
      8       3.5497     -0.00854
      9       4.8078     -0.00000
     10       5.0467     -0.00000
     11       6.5319     -0.00000
     12       7.5947     -0.00000
     13       8.1997     -0.00000
     14       8.6584      0.00000
     15      10.4992      0.00000
     16      10.7957      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4824      1.00000
      2      -6.6110      1.00000
      3      -5.2147      1.00000
      4      -3.3562      1.00000
      5      -0.9864      1.00000
      6       1.5945      1.00000
      7       2.6118      1.00042
      8       3.5497     -0.00854
      9       4.8078     -0.00000
     10       5.0467     -0.00000
     11       6.5319     -0.00000
     12       7.5947     -0.00000
     13       8.1997     -0.00000
     14       8.6584      0.00000
     15      10.4995      0.00000
     16      10.8007      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8700      1.00000
      2      -3.9923      1.00000
      3      -2.6119      1.00000
      4      -1.5248      1.00000
      5      -0.9448      1.00000
      6      -0.5531      1.00000
      7       0.8009      1.00000
      8       1.9547      1.00000
      9       2.8080      1.01724
     10       4.3984     -0.00000
     11       5.0453     -0.00000
     12       7.1734     -0.00000
     13       7.4726     -0.00000
     14       9.6305      0.00000
     15      10.0157      0.00000
     16      10.3360      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8700      1.00000
      2      -3.9923      1.00000
      3      -2.6119      1.00000
      4      -1.5248      1.00000
      5      -0.9448      1.00000
      6      -0.5531      1.00000
      7       0.8009      1.00000
      8       1.9547      1.00000
      9       2.8080      1.01724
     10       4.3984     -0.00000
     11       5.0453     -0.00000
     12       7.1734     -0.00000
     13       7.4726     -0.00000
     14       9.6306      0.00000
     15      10.0140      0.00000
     16      10.3347      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8700      1.00000
      2      -3.9923      1.00000
      3      -2.6119      1.00000
      4      -1.5248      1.00000
      5      -0.9448      1.00000
      6      -0.5531      1.00000
      7       0.8009      1.00000
      8       1.9547      1.00000
      9       2.8080      1.01724
     10       4.3984     -0.00000
     11       5.0453     -0.00000
     12       7.1734     -0.00000
     13       7.4726     -0.00000
     14       9.6305      0.00000
     15      10.0147      0.00000
     16      10.3350      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7127      1.00000
      2      -8.8497      1.00000
      3      -7.4595      1.00000
      4      -5.6158      1.00000
      5      -3.2452      1.00000
      6      -0.4664      1.00000
      7       2.6001      1.00033
      8       5.5051     -0.00000
      9       6.3183     -0.00000
     10       8.6765      0.00000
     11       8.7248      0.00000
     12       9.9398      0.00000
     13      10.0060      0.00000
     14      10.4375      0.00000
     15      10.5896      0.00000
     16      11.4426      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7127      1.00000
      2      -8.8497      1.00000
      3      -7.4595      1.00000
      4      -5.6158      1.00000
      5      -3.2452      1.00000
      6      -0.4664      1.00000
      7       2.6001      1.00033
      8       5.5051     -0.00000
      9       6.3183     -0.00000
     10       8.6765      0.00000
     11       8.7248      0.00000
     12       9.9398      0.00000
     13      10.0060      0.00000
     14      10.4375      0.00000
     15      10.5896      0.00000
     16      11.4372      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7127      1.00000
      2      -8.8497      1.00000
      3      -7.4595      1.00000
      4      -5.6158      1.00000
      5      -3.2452      1.00000
      6      -0.4664      1.00000
      7       2.6001      1.00033
      8       5.5051     -0.00000
      9       6.3183     -0.00000
     10       8.6765      0.00000
     11       8.7248      0.00000
     12       9.9398      0.00000
     13      10.0060      0.00000
     14      10.4375      0.00000
     15      10.5896      0.00000
     16      11.4300      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0628      0.00000
     16      10.1508      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6283      0.00000
     15       9.0628      0.00000
     16      10.0768      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0629      0.00000
     16      10.1061      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0629      0.00000
     16      10.0351      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0628      0.00000
     16      10.1463      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2268      1.00000
      2      -7.3580      1.00000
      3      -5.9631      1.00000
      4      -4.1066      1.00000
      5      -1.7251      1.00000
      6       1.0013      1.00000
      7       3.8672     -0.00000
      8       5.1418     -0.00000
      9       6.0063     -0.00000
     10       6.8477     -0.00000
     11       7.2159     -0.00000
     12       7.6018     -0.00000
     13       8.2617     -0.00000
     14       8.6284      0.00000
     15       9.0628      0.00000
     16      10.1387      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91274
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7663      0.00000
     16       9.4049      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91274
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7679      0.00000
     16       9.4049      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91274
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7663      0.00000
     16       9.4057      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91274
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7664      0.00000
     16       9.4036      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91274
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7666      0.00000
     16       9.4104      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9912      1.00000
      2      -5.1140      1.00000
      3      -3.7201      1.00000
      4      -1.8712      1.00000
      5       0.2781      1.00000
      6       0.7630      1.00000
      7       1.7419      1.00000
      8       3.0363      0.91274
      9       3.4880     -0.01979
     10       4.8346     -0.00000
     11       6.0575     -0.00000
     12       6.8137     -0.00000
     13       7.2944     -0.00000
     14       8.1609     -0.00000
     15       8.7664      0.00000
     16       9.4090      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0149      1.00000
      2      -2.9919      1.00000
      3      -2.1401      1.00000
      4      -2.1228      1.00000
      5      -0.9960      1.00000
      6      -0.6055      1.00000
      7       0.9253      1.00000
      8       1.6598      1.00000
      9       3.5618     -0.00689
     10       3.6983     -0.00040
     11       5.7848     -0.00000
     12       6.2207     -0.00000
     13       6.8451     -0.00000
     14       7.6634     -0.00000
     15       8.7488      0.00000
     16       8.8948      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0149      1.00000
      2      -2.9919      1.00000
      3      -2.1401      1.00000
      4      -2.1228      1.00000
      5      -0.9960      1.00000
      6      -0.6055      1.00000
      7       0.9253      1.00000
      8       1.6598      1.00000
      9       3.5618     -0.00689
     10       3.6983     -0.00040
     11       5.7847     -0.00000
     12       6.2207     -0.00000
     13       6.8451     -0.00000
     14       7.6634     -0.00000
     15       8.7485      0.00000
     16       8.8914      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0149      1.00000
      2      -2.9919      1.00000
      3      -2.1401      1.00000
      4      -2.1228      1.00000
      5      -0.9960      1.00000
      6      -0.6055      1.00000
      7       0.9253      1.00000
      8       1.6598      1.00000
      9       3.5618     -0.00689
     10       3.6983     -0.00040
     11       5.7847     -0.00000
     12       6.2207     -0.00000
     13       6.8451     -0.00000
     14       7.6634     -0.00000
     15       8.7586      0.00000
     16       8.8994      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3650      1.00000
      2      -5.4880      1.00000
      3      -4.0925      1.00000
      4      -2.2328      1.00000
      5       0.0982      1.00000
      6       2.5416      1.00007
      7       3.5086     -0.01578
      8       3.8083     -0.00002
      9       4.5474     -0.00000
     10       4.6125     -0.00000
     11       5.5870     -0.00000
     12       5.9204     -0.00000
     13       6.3664     -0.00000
     14       7.3505     -0.00000
     15       8.0121     -0.00000
     16       8.7296      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3650      1.00000
      2      -5.4880      1.00000
      3      -4.0925      1.00000
      4      -2.2328      1.00000
      5       0.0982      1.00000
      6       2.5416      1.00007
      7       3.5086     -0.01578
      8       3.8083     -0.00002
      9       4.5474     -0.00000
     10       4.6125     -0.00000
     11       5.5870     -0.00000
     12       5.9204     -0.00000
     13       6.3664     -0.00000
     14       7.3505     -0.00000
     15       8.0121     -0.00000
     16       8.7471      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3650      1.00000
      2      -5.4880      1.00000
      3      -4.0925      1.00000
      4      -2.2328      1.00000
      5       0.0982      1.00000
      6       2.5416      1.00007
      7       3.5086     -0.01578
      8       3.8083     -0.00002
      9       4.5474     -0.00000
     10       4.6125     -0.00000
     11       5.5870     -0.00000
     12       5.9204     -0.00000
     13       6.3664     -0.00000
     14       7.3505     -0.00000
     15       8.0121     -0.00000
     16       8.7271      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7511      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98491
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.3374     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98492
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2513     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7511      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98492
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2518     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7511      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98491
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2528     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98492
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2529     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7510      1.00000
      2      -2.8684      1.00000
      3      -1.5011      1.00000
      4      -0.4215      1.00000
      5       0.1473      1.00000
      6       0.5360      1.00000
      7       1.8637      1.00000
      8       2.5925      1.00026
      9       2.9975      0.98493
     10       3.5422     -0.00970
     11       4.1885     -0.00000
     12       5.3223     -0.00000
     13       5.5938     -0.00000
     14       6.3785     -0.00000
     15       7.0945     -0.00000
     16       8.2520     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8176      1.00000
      2      -0.7954      1.00000
      3      -0.7474      1.00000
      4       0.0546      1.00000
      5       0.0713      1.00000
      6       0.1073      1.00000
      7       1.1012      1.00000
      8       1.1477      1.00000
      9       1.8175      1.00000
     10       2.7053      1.00341
     11       4.1068     -0.00000
     12       4.1186     -0.00000
     13       5.9149     -0.00000
     14       5.9735     -0.00000
     15       5.9759     -0.00000
     16       8.0210     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.064  13.766  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.766  23.492  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.492   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469  -0.000
  0.000   0.000   0.000   0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.096 -62.008   0.000  -0.055  -0.000  -0.000  -0.027   0.000
-62.008  33.120   0.000   0.020   0.000   0.000   0.016  -0.000
  0.000   0.000   2.091  -0.000  -0.000  -0.324   0.000   0.000
 -0.055   0.020  -0.000   1.721   0.000   0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.091   0.000  -0.000  -0.324
 -0.000   0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.6956: real time    124.5553
    FORNL :  cpu time      0.4255: real time      0.4303
    FORCOR:  cpu time      1.9769: real time      1.9874
    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
 -----------------------------------------------------------------------------------------------
   0.269E-05 0.688E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   -.368E-05 -.102E-04 -.131E+01
   0.230E-05 0.635E-05 0.895E+02   -.306E-14 0.222E-14 -.895E+02   -.172E-05 -.280E-05 0.102E+00
   0.238E-05 0.531E-05 -.197E+01   -.126E-12 -.766E-13 0.177E+01   -.220E-05 -.685E-05 0.235E+00
   -.997E-05 0.110E-04 -.906E+02   0.116E-12 0.705E-13 0.906E+02   0.160E-04 -.117E-04 0.187E-01
   -.161E-05 -.366E-05 -.178E+03   -.409E-13 -.207E-13 0.177E+03   -.364E-06 0.722E-05 0.938E+00
 -----------------------------------------------------------------------------------------------
   -.449E-05 0.273E-04 0.955E-02   -.971E-14 0.313E-14 -.284E-13   0.801E-05 -.243E-04 -.200E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000004     -0.131333
      0.00000      0.00000      2.33311        -0.000001      0.000003      0.102912
      1.42873      0.82488      4.66621        -0.000001     -0.000002      0.027916
      2.85746      1.64976      7.04210         0.000007      0.000000     -0.011211
      0.00000      0.00000      9.44607        -0.000003      0.000003      0.011716
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000003     -0.011099


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80669698 eV

  energy  without entropy=      -13.81425621  energy(sigma->0) =      -13.80921672
 
 d Force = 0.9667719E-04[ 0.265E-04, 0.167E-03]  d Energy = 0.9499016E-04 0.169E-05
 d Force = 0.1850258E+01[ 0.185E+01, 0.185E+01]  d Ewald  = 0.1850258E+01-0.766E-07


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


    POTLOK:  cpu time      1.9679: real time      1.9788


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.127E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.9274
 eigenvalue spectrum of G is  7.9274


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


    WAVPRE:  cpu time      1.2385: real time      1.3163
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0483: real time      0.0485
    POTLOK:  cpu time      1.9655: real time      1.9766
    EDDIAG:  cpu time    176.6071: real time    178.0438
    CHARGE:  cpu time      0.1715: real time      0.1729
 writing wavefunctions
     LOOP+:  cpu time   2280.4615: real time   2299.5101


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


    POTLOK:  cpu time      0.7347: real time      0.7403
    SETDIJ:  cpu time      1.2430: real time      1.2484
    TRIAL :  cpu time    177.2771: real time    178.7517
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.4341: real time    180.9217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5997039E-03  (-0.2012843E-02)
 number of electron      15.0000000 magnetization       0.0000009
 augmentation part       -0.0014480 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -680.69759211
  -exchange      EXHF   =        33.17003711
  -V(xc)+E(xc)   XCENC  =       -83.58296891
  PAW double counting   =    101092.52898084  -100991.56760010
  entropy T*S    EENTRO =         0.00763919
  eigenvalues    EBANDS =       -35.24133159
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80609124 eV

  energy without entropy =      -13.81373044  energy(sigma->0) =      -13.80863764
  exchange ACFDT corr.  =         0.00044300  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7302
    SETDIJ:  cpu time      1.2404: real time      1.2456
    TRIAL :  cpu time    177.4476: real time    178.9275
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1733: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time    179.5887: real time    181.0812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3566163E-03  (-0.2787303E-02)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0014451 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -681.01880838
  -exchange      EXHF   =        33.17142676
  -V(xc)+E(xc)   XCENC  =       -83.58252923
  PAW double counting   =    101102.53992045  -101001.57860004
  entropy T*S    EENTRO =         0.00766928
  eigenvalues    EBANDS =       -34.92156560
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80573463 eV

  energy without entropy =      -13.81340391  energy(sigma->0) =      -13.80829105
  exchange ACFDT corr.  =         0.00048807  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7299
    SETDIJ:  cpu time      1.2498: real time      1.2549
    TRIAL :  cpu time    177.5263: real time    178.9932
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.6754: real time    181.1547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5187939E-03  (-0.8878873E-03)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014414 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -681.14245453
  -exchange      EXHF   =        33.17187228
  -V(xc)+E(xc)   XCENC  =       -83.58233046
  PAW double counting   =    101106.10621658  -101005.14489106
  entropy T*S    EENTRO =         0.00763581
  eigenvalues    EBANDS =       -34.79911772
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80625342 eV

  energy without entropy =      -13.81388924  energy(sigma->0) =      -13.80879869
  exchange ACFDT corr.  =         0.00054770  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7302
    SETDIJ:  cpu time      1.2483: real time      1.2537
    TRIAL :  cpu time    177.5771: real time    179.0585
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    179.7251: real time    181.2192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3819873E-03  (-0.6648149E-05)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0014376 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -681.04779543
  -exchange      EXHF   =        33.17192656
  -V(xc)+E(xc)   XCENC  =       -83.58233267
  PAW double counting   =    101108.30618124  -101007.34484220
  entropy T*S    EENTRO =         0.00761097
  eigenvalues    EBANDS =       -34.89419092
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80663541 eV

  energy without entropy =      -13.81424637  energy(sigma->0) =      -13.80917240
  exchange ACFDT corr.  =         0.00046292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7302
    SETDIJ:  cpu time      1.2452: real time      1.2508
    TRIAL :  cpu time    177.8817: real time    179.3554
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    180.0267: real time    181.5131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1285381E-04  (-0.1916319E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0014347 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -680.95278135
  -exchange      EXHF   =        33.17177720
  -V(xc)+E(xc)   XCENC  =       -83.58238726
  PAW double counting   =    101109.67516167  -101008.71381074
  entropy T*S    EENTRO =         0.00761559
  eigenvalues    EBANDS =       -34.98897526
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80662255 eV

  energy without entropy =      -13.81423814  energy(sigma->0) =      -13.80916108
  exchange ACFDT corr.  =         0.00045051  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7294
    SETDIJ:  cpu time      1.2399: real time      1.2453
    TRIAL :  cpu time    177.3259: real time    178.7911
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.4647: real time    180.9427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1414440E-04  (-0.2124775E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0014326 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -680.96835286
  -exchange      EXHF   =        33.17177101
  -V(xc)+E(xc)   XCENC  =       -83.58237582
  PAW double counting   =    101112.41511163  -101011.45373954
  entropy T*S    EENTRO =         0.00762108
  eigenvalues    EBANDS =       -34.97342063
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80660841 eV

  energy without entropy =      -13.81422949  energy(sigma->0) =      -13.80914877
  exchange ACFDT corr.  =         0.00045083  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7294
    SETDIJ:  cpu time      1.2462: real time      1.2518
    TRIAL :  cpu time    177.1584: real time    178.6370
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    179.3032: real time    180.7946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4811546E-04  (-0.5095371E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0014302 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -681.02540374
  -exchange      EXHF   =        33.17195687
  -V(xc)+E(xc)   XCENC  =       -83.58231941
  PAW double counting   =    101116.79698355  -101015.83561388
  entropy T*S    EENTRO =         0.00762356
  eigenvalues    EBANDS =       -34.91666320
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80665653 eV

  energy without entropy =      -13.81428008  energy(sigma->0) =      -13.80919771
  exchange ACFDT corr.  =         0.00045503  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7301
    SETDIJ:  cpu time      1.2476: real time      1.2531
    TRIAL :  cpu time    177.2962: real time    178.7657
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.4433: real time    180.9254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2380861E-04  (-0.1821296E-05)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0014280 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -681.03378595
  -exchange      EXHF   =        33.17192222
  -V(xc)+E(xc)   XCENC  =       -83.58232451
  PAW double counting   =    101119.21423073  -101018.25284753
  entropy T*S    EENTRO =         0.00761784
  eigenvalues    EBANDS =       -34.90828106
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80668033 eV

  energy without entropy =      -13.81429817  energy(sigma->0) =      -13.80921961
  exchange ACFDT corr.  =         0.00045540  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2444: real time      1.2495
    TRIAL :  cpu time    177.2695: real time    178.7366
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.4125: real time    180.8921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1187946E-05  (-0.1757137E-04)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0014263 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -681.00596724
  -exchange      EXHF   =        33.17181860
  -V(xc)+E(xc)   XCENC  =       -83.58235823
  PAW double counting   =    101120.59996521  -101019.63856232
  entropy T*S    EENTRO =         0.00761248
  eigenvalues    EBANDS =       -34.93597520
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80667915 eV

  energy without entropy =      -13.81429163  energy(sigma->0) =      -13.80921664
  exchange ACFDT corr.  =         0.00045232  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7297
    SETDIJ:  cpu time      1.2334: real time      1.2389
    TRIAL :  cpu time    176.8506: real time    178.3238
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    178.9830: real time    180.4686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350127E-06  (-0.1547639E-04)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0014250 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -680.99001296
  -exchange      EXHF   =        33.17178943
  -V(xc)+E(xc)   XCENC  =       -83.58237195
  PAW double counting   =    101122.10707096  -101021.14567034
  entropy T*S    EENTRO =         0.00761405
  eigenvalues    EBANDS =       -34.95187911
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80667928 eV

  energy without entropy =      -13.81429333  energy(sigma->0) =      -13.80921730
  exchange ACFDT corr.  =         0.00045014  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7298
    SETDIJ:  cpu time      1.2348: real time      1.2403
    TRIAL :  cpu time    177.6055: real time    179.0872
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    176.5414: real time    177.9824
    CHARGE:  cpu time      0.1717: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    356.2807: real time    359.2159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4371119E-05  (-0.3287367E-05)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0014239 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.99539796
  -Hartree energ DENC   =      -680.99742831
  -exchange      EXHF   =        33.17185052
  -V(xc)+E(xc)   XCENC  =       -83.58236482
  PAW double counting   =    101123.60266301  -101022.64125831
  entropy T*S    EENTRO =         0.00761517
  eigenvalues    EBANDS =       -34.94449361
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80668365 eV

  energy without entropy =      -13.81429882  energy(sigma->0) =      -13.80922204
  exchange ACFDT corr.  =         0.00045054  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9277


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8307       2 -69.8361       3 -69.7609       4 -69.8890       5 -69.8513
 
 
 
 E-fermi :   3.1513     XC(G=0):  -5.1331     alpha+bet : -8.9779

 Fermi energy:         3.1512558673

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8348      1.00000
      2      -9.9705      1.00000
      3      -8.5839      1.00000
      4      -6.7520      1.00000
      5      -4.3986      1.00000
      6      -1.5954      1.00000
      7       1.4803      1.00000
      8       4.5605     -0.00000
      9       5.4020     -0.00000
     10       7.9164     -0.00000
     11       7.9475     -0.00000
     12      11.8855      0.00000
     13      12.1434      0.00000
     14      16.1144      0.00000
     15      16.1332      0.00000
     16      16.1446      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4638      1.00000
      2      -9.5983      1.00000
      3      -8.2102      1.00000
      4      -6.3745      1.00000
      5      -4.0138      1.00000
      6      -1.2192      1.00000
      7       1.8600      1.00000
      8       4.8845     -0.00000
      9       5.7118     -0.00000
     10       8.2114     -0.00000
     11       8.2397     -0.00000
     12      11.8808      0.00000
     13      12.1654      0.00000
     14      12.2660      0.00000
     15      12.9021      0.00000
     16      13.7649      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4638      1.00000
      2      -9.5983      1.00000
      3      -8.2102      1.00000
      4      -6.3745      1.00000
      5      -4.0138      1.00000
      6      -1.2192      1.00000
      7       1.8600      1.00000
      8       4.8845     -0.00000
      9       5.7118     -0.00000
     10       8.2114     -0.00000
     11       8.2397     -0.00000
     12      11.8808      0.00000
     13      12.1654      0.00000
     14      12.2660      0.00000
     15      12.9020      0.00000
     16      13.7935      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4638      1.00000
      2      -9.5983      1.00000
      3      -8.2102      1.00000
      4      -6.3745      1.00000
      5      -4.0138      1.00000
      6      -1.2192      1.00000
      7       1.8600      1.00000
      8       4.8845     -0.00000
      9       5.7118     -0.00000
     10       8.2114     -0.00000
     11       8.2397     -0.00000
     12      11.8808      0.00000
     13      12.1654      0.00000
     14      12.2660      0.00000
     15      12.9020      0.00000
     16      13.7334      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3504      1.00000
      2      -8.4809      1.00000
      3      -7.0887      1.00000
      4      -5.2416      1.00000
      5      -2.8631      1.00000
      6      -0.0958      1.00000
      7       2.9530      1.02428
      8       5.7378     -0.00000
      9       6.5910     -0.00000
     10       7.3395     -0.00000
     11       7.9445     -0.00000
     12       9.0640      0.00000
     13       9.1985      0.00000
     14       9.4124      0.00000
     15      10.7281      0.00000
     16      12.1915      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3504      1.00000
      2      -8.4809      1.00000
      3      -7.0887      1.00000
      4      -5.2416      1.00000
      5      -2.8631      1.00000
      6      -0.0958      1.00000
      7       2.9530      1.02428
      8       5.7378     -0.00000
      9       6.5910     -0.00000
     10       7.3395     -0.00000
     11       7.9445     -0.00000
     12       9.0640      0.00000
     13       9.1985      0.00000
     14       9.4124      0.00000
     15      10.7281      0.00000
     16      12.1364      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3504      1.00000
      2      -8.4809      1.00000
      3      -7.0887      1.00000
      4      -5.2416      1.00000
      5      -2.8631      1.00000
      6      -0.0958      1.00000
      7       2.9530      1.02428
      8       5.7378     -0.00000
      9       6.5910     -0.00000
     10       7.3395     -0.00000
     11       7.9445     -0.00000
     12       9.0640      0.00000
     13       9.1985      0.00000
     14       9.4124      0.00000
     15      10.7281      0.00000
     16      12.1320      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4914      1.00000
      2      -6.6149      1.00000
      3      -5.2179      1.00000
      4      -3.3597      1.00000
      5      -0.9872      1.00000
      6       1.5913      1.00000
      7       2.6045      1.00039
      8       3.5464     -0.00866
      9       4.8064     -0.00000
     10       5.0458     -0.00000
     11       6.5284     -0.00000
     12       7.5960     -0.00000
     13       8.2044     -0.00000
     14       8.6576      0.00000
     15      10.5005      0.00000
     16      10.7965      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4914      1.00000
      2      -6.6149      1.00000
      3      -5.2179      1.00000
      4      -3.3597      1.00000
      5      -0.9872      1.00000
      6       1.5913      1.00000
      7       2.6045      1.00039
      8       3.5464     -0.00866
      9       4.8064     -0.00000
     10       5.0458     -0.00000
     11       6.5284     -0.00000
     12       7.5960     -0.00000
     13       8.2044     -0.00000
     14       8.6576      0.00000
     15      10.5002      0.00000
     16      10.7933      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4914      1.00000
      2      -6.6149      1.00000
      3      -5.2179      1.00000
      4      -3.3597      1.00000
      5      -0.9872      1.00000
      6       1.5913      1.00000
      7       2.6045      1.00039
      8       3.5464     -0.00866
      9       4.8064     -0.00000
     10       5.0458     -0.00000
     11       6.5284     -0.00000
     12       7.5960     -0.00000
     13       8.2044     -0.00000
     14       8.6576      0.00000
     15      10.5019      0.00000
     16      10.8077      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8791      1.00000
      2      -3.9962      1.00000
      3      -2.6151      1.00000
      4      -1.5338      1.00000
      5      -0.9495      1.00000
      6      -0.5563      1.00000
      7       0.7984      1.00000
      8       1.9541      1.00000
      9       2.8043      1.01706
     10       4.3965     -0.00000
     11       5.0445     -0.00000
     12       7.1740     -0.00000
     13       7.4713     -0.00000
     14       9.6319      0.00000
     15      10.0124      0.00000
     16      10.3396      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8791      1.00000
      2      -3.9962      1.00000
      3      -2.6151      1.00000
      4      -1.5338      1.00000
      5      -0.9495      1.00000
      6      -0.5563      1.00000
      7       0.7984      1.00000
      8       1.9541      1.00000
      9       2.8043      1.01706
     10       4.3965     -0.00000
     11       5.0445     -0.00000
     12       7.1740     -0.00000
     13       7.4713     -0.00000
     14       9.6319      0.00000
     15      10.0125      0.00000
     16      10.3395      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8791      1.00000
      2      -3.9962      1.00000
      3      -2.6151      1.00000
      4      -1.5338      1.00000
      5      -0.9495      1.00000
      6      -0.5563      1.00000
      7       0.7984      1.00000
      8       1.9541      1.00000
      9       2.8043      1.01706
     10       4.3965     -0.00000
     11       5.0445     -0.00000
     12       7.1740     -0.00000
     13       7.4713     -0.00000
     14       9.6319      0.00000
     15      10.0119      0.00000
     16      10.3402      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7216      1.00000
      2      -8.8535      1.00000
      3      -7.4626      1.00000
      4      -5.6192      1.00000
      5      -3.2459      1.00000
      6      -0.4683      1.00000
      7       2.6014      1.00035
      8       5.5065     -0.00000
      9       6.3231     -0.00000
     10       8.6775      0.00000
     11       8.7263      0.00000
     12       9.9319      0.00000
     13       9.9992      0.00000
     14      10.4332      0.00000
     15      10.5865      0.00000
     16      11.4286      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7216      1.00000
      2      -8.8535      1.00000
      3      -7.4626      1.00000
      4      -5.6192      1.00000
      5      -3.2459      1.00000
      6      -0.4683      1.00000
      7       2.6014      1.00035
      8       5.5065     -0.00000
      9       6.3231     -0.00000
     10       8.6775      0.00000
     11       8.7263      0.00000
     12       9.9319      0.00000
     13       9.9992      0.00000
     14      10.4332      0.00000
     15      10.5865      0.00000
     16      11.4281      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7216      1.00000
      2      -8.8535      1.00000
      3      -7.4626      1.00000
      4      -5.6192      1.00000
      5      -3.2459      1.00000
      6      -0.4683      1.00000
      7       2.6014      1.00035
      8       5.5065     -0.00000
      9       6.3231     -0.00000
     10       8.6775      0.00000
     11       8.7263      0.00000
     12       9.9319      0.00000
     13       9.9992      0.00000
     14      10.4332      0.00000
     15      10.5864      0.00000
     16      11.5182      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.1499      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.0090      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16       9.9806      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.0698      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.0075      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.0104      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7655      0.00000
     16       9.4085      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7657      0.00000
     16       9.4086      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7657      0.00000
     16       9.4121      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7655      0.00000
     16       9.4154      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7669      0.00000
     16       9.4107      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7655      0.00000
     16       9.4154      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0240      1.00000
      2      -3.0009      1.00000
      3      -2.1435      1.00000
      4      -2.1275      1.00000
      5      -0.9997      1.00000
      6      -0.6084      1.00000
      7       0.9221      1.00000
      8       1.6567      1.00000
      9       3.5615     -0.00674
     10       3.6968     -0.00039
     11       5.7811     -0.00000
     12       6.2188     -0.00000
     13       6.8389     -0.00000
     14       7.6609     -0.00000
     15       8.7489      0.00000
     16       8.8893      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0240      1.00000
      2      -3.0009      1.00000
      3      -2.1435      1.00000
      4      -2.1275      1.00000
      5      -0.9997      1.00000
      6      -0.6084      1.00000
      7       0.9221      1.00000
      8       1.6567      1.00000
      9       3.5615     -0.00674
     10       3.6968     -0.00039
     11       5.7811     -0.00000
     12       6.2188     -0.00000
     13       6.8389     -0.00000
     14       7.6609     -0.00000
     15       8.7489      0.00000
     16       8.8892      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0240      1.00000
      2      -3.0009      1.00000
      3      -2.1435      1.00000
      4      -2.1275      1.00000
      5      -0.9997      1.00000
      6      -0.6084      1.00000
      7       0.9221      1.00000
      8       1.6567      1.00000
      9       3.5615     -0.00674
     10       3.6968     -0.00039
     11       5.7811     -0.00000
     12       6.2188     -0.00000
     13       6.8389     -0.00000
     14       7.6609     -0.00000
     15       8.7489      0.00000
     16       8.8915      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3740      1.00000
      2      -5.4919      1.00000
      3      -4.0956      1.00000
      4      -2.2364      1.00000
      5       0.0972      1.00000
      6       2.5376      1.00006
      7       3.5004     -0.01633
      8       3.8012     -0.00002
      9       4.5447     -0.00000
     10       4.6082     -0.00000
     11       5.5834     -0.00000
     12       5.9200     -0.00000
     13       6.3647     -0.00000
     14       7.3479     -0.00000
     15       8.0089     -0.00000
     16       8.7269      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3740      1.00000
      2      -5.4919      1.00000
      3      -4.0956      1.00000
      4      -2.2364      1.00000
      5       0.0972      1.00000
      6       2.5376      1.00006
      7       3.5004     -0.01633
      8       3.8012     -0.00002
      9       4.5447     -0.00000
     10       4.6082     -0.00000
     11       5.5834     -0.00000
     12       5.9200     -0.00000
     13       6.3647     -0.00000
     14       7.3479     -0.00000
     15       8.0090     -0.00000
     16       9.0016      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3740      1.00000
      2      -5.4919      1.00000
      3      -4.0956      1.00000
      4      -2.2364      1.00000
      5       0.0972      1.00000
      6       2.5376      1.00006
      7       3.5004     -0.01633
      8       3.8012     -0.00002
      9       4.5447     -0.00000
     10       4.6082     -0.00000
     11       5.5834     -0.00000
     12       5.9200     -0.00000
     13       6.3647     -0.00000
     14       7.3479     -0.00000
     15       8.0090     -0.00000
     16       8.7940      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2548     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2689     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2527     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2522     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2532     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2523     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8271      1.00000
      2      -0.8043      1.00000
      3      -0.7564      1.00000
      4       0.0491      1.00000
      5       0.0681      1.00000
      6       0.1035      1.00000
      7       1.0979      1.00000
      8       1.1429      1.00000
      9       1.8156      1.00000
     10       2.7025      1.00336
     11       4.1040     -0.00000
     12       4.1154     -0.00000
     13       5.9153     -0.00000
     14       5.9726     -0.00000
     15       5.9746     -0.00000
     16       8.0320     -0.00000
 Fermi energy:         3.1512558673

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8348      1.00000
      2      -9.9705      1.00000
      3      -8.5839      1.00000
      4      -6.7520      1.00000
      5      -4.3986      1.00000
      6      -1.5954      1.00000
      7       1.4803      1.00000
      8       4.5605     -0.00000
      9       5.4020     -0.00000
     10       7.9164     -0.00000
     11       7.9475     -0.00000
     12      11.8855      0.00000
     13      12.1434      0.00000
     14      16.1072      0.00000
     15      16.1258      0.00000
     16      16.4071      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4638      1.00000
      2      -9.5983      1.00000
      3      -8.2102      1.00000
      4      -6.3745      1.00000
      5      -4.0138      1.00000
      6      -1.2192      1.00000
      7       1.8600      1.00000
      8       4.8845     -0.00000
      9       5.7118     -0.00000
     10       8.2114     -0.00000
     11       8.2396     -0.00000
     12      11.8808      0.00000
     13      12.1654      0.00000
     14      12.2660      0.00000
     15      12.9020      0.00000
     16      13.7333      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4638      1.00000
      2      -9.5983      1.00000
      3      -8.2102      1.00000
      4      -6.3745      1.00000
      5      -4.0138      1.00000
      6      -1.2192      1.00000
      7       1.8600      1.00000
      8       4.8845     -0.00000
      9       5.7118     -0.00000
     10       8.2114     -0.00000
     11       8.2396     -0.00000
     12      11.8808      0.00000
     13      12.1654      0.00000
     14      12.2660      0.00000
     15      12.9020      0.00000
     16      13.7378      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4638      1.00000
      2      -9.5983      1.00000
      3      -8.2102      1.00000
      4      -6.3745      1.00000
      5      -4.0138      1.00000
      6      -1.2192      1.00000
      7       1.8600      1.00000
      8       4.8845     -0.00000
      9       5.7118     -0.00000
     10       8.2114     -0.00000
     11       8.2396     -0.00000
     12      11.8808      0.00000
     13      12.1654      0.00000
     14      12.2660      0.00000
     15      12.9021      0.00000
     16      13.7378      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3504      1.00000
      2      -8.4809      1.00000
      3      -7.0887      1.00000
      4      -5.2416      1.00000
      5      -2.8631      1.00000
      6      -0.0958      1.00000
      7       2.9530      1.02428
      8       5.7378     -0.00000
      9       6.5910     -0.00000
     10       7.3395     -0.00000
     11       7.9445     -0.00000
     12       9.0640      0.00000
     13       9.1985      0.00000
     14       9.4124      0.00000
     15      10.7281      0.00000
     16      12.1380      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3504      1.00000
      2      -8.4809      1.00000
      3      -7.0887      1.00000
      4      -5.2416      1.00000
      5      -2.8631      1.00000
      6      -0.0958      1.00000
      7       2.9530      1.02428
      8       5.7378     -0.00000
      9       6.5910     -0.00000
     10       7.3395     -0.00000
     11       7.9445     -0.00000
     12       9.0640      0.00000
     13       9.1985      0.00000
     14       9.4124      0.00000
     15      10.7281      0.00000
     16      12.1366      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3504      1.00000
      2      -8.4809      1.00000
      3      -7.0887      1.00000
      4      -5.2416      1.00000
      5      -2.8631      1.00000
      6      -0.0958      1.00000
      7       2.9530      1.02428
      8       5.7378     -0.00000
      9       6.5910     -0.00000
     10       7.3395     -0.00000
     11       7.9445     -0.00000
     12       9.0640      0.00000
     13       9.1985      0.00000
     14       9.4124      0.00000
     15      10.7281      0.00000
     16      12.1859      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4914      1.00000
      2      -6.6149      1.00000
      3      -5.2179      1.00000
      4      -3.3597      1.00000
      5      -0.9872      1.00000
      6       1.5913      1.00000
      7       2.6045      1.00039
      8       3.5464     -0.00866
      9       4.8064     -0.00000
     10       5.0458     -0.00000
     11       6.5284     -0.00000
     12       7.5960     -0.00000
     13       8.2044     -0.00000
     14       8.6576      0.00000
     15      10.5021      0.00000
     16      10.8039      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4914      1.00000
      2      -6.6149      1.00000
      3      -5.2179      1.00000
      4      -3.3597      1.00000
      5      -0.9872      1.00000
      6       1.5913      1.00000
      7       2.6045      1.00039
      8       3.5464     -0.00866
      9       4.8064     -0.00000
     10       5.0458     -0.00000
     11       6.5284     -0.00000
     12       7.5960     -0.00000
     13       8.2044     -0.00000
     14       8.6576      0.00000
     15      10.5007      0.00000
     16      10.7969      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4914      1.00000
      2      -6.6149      1.00000
      3      -5.2179      1.00000
      4      -3.3597      1.00000
      5      -0.9872      1.00000
      6       1.5913      1.00000
      7       2.6045      1.00039
      8       3.5464     -0.00866
      9       4.8064     -0.00000
     10       5.0458     -0.00000
     11       6.5284     -0.00000
     12       7.5960     -0.00000
     13       8.2044     -0.00000
     14       8.6576      0.00000
     15      10.5009      0.00000
     16      10.8007      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8791      1.00000
      2      -3.9962      1.00000
      3      -2.6151      1.00000
      4      -1.5338      1.00000
      5      -0.9495      1.00000
      6      -0.5563      1.00000
      7       0.7984      1.00000
      8       1.9541      1.00000
      9       2.8043      1.01706
     10       4.3965     -0.00000
     11       5.0445     -0.00000
     12       7.1740     -0.00000
     13       7.4713     -0.00000
     14       9.6319      0.00000
     15      10.0139      0.00000
     16      10.3401      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8791      1.00000
      2      -3.9962      1.00000
      3      -2.6151      1.00000
      4      -1.5338      1.00000
      5      -0.9495      1.00000
      6      -0.5563      1.00000
      7       0.7984      1.00000
      8       1.9541      1.00000
      9       2.8043      1.01706
     10       4.3965     -0.00000
     11       5.0445     -0.00000
     12       7.1740     -0.00000
     13       7.4713     -0.00000
     14       9.6319      0.00000
     15      10.0127      0.00000
     16      10.3395      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8791      1.00000
      2      -3.9962      1.00000
      3      -2.6151      1.00000
      4      -1.5338      1.00000
      5      -0.9495      1.00000
      6      -0.5563      1.00000
      7       0.7984      1.00000
      8       1.9541      1.00000
      9       2.8043      1.01706
     10       4.3965     -0.00000
     11       5.0445     -0.00000
     12       7.1740     -0.00000
     13       7.4713     -0.00000
     14       9.6319      0.00000
     15      10.0132      0.00000
     16      10.3396      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7216      1.00000
      2      -8.8535      1.00000
      3      -7.4626      1.00000
      4      -5.6192      1.00000
      5      -3.2459      1.00000
      6      -0.4683      1.00000
      7       2.6014      1.00035
      8       5.5065     -0.00000
      9       6.3231     -0.00000
     10       8.6775      0.00000
     11       8.7263      0.00000
     12       9.9319      0.00000
     13       9.9992      0.00000
     14      10.4332      0.00000
     15      10.5865      0.00000
     16      11.4356      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7216      1.00000
      2      -8.8535      1.00000
      3      -7.4626      1.00000
      4      -5.6192      1.00000
      5      -3.2459      1.00000
      6      -0.4683      1.00000
      7       2.6014      1.00035
      8       5.5065     -0.00000
      9       6.3231     -0.00000
     10       8.6775      0.00000
     11       8.7263      0.00000
     12       9.9319      0.00000
     13       9.9992      0.00000
     14      10.4332      0.00000
     15      10.5865      0.00000
     16      11.4319      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7216      1.00000
      2      -8.8535      1.00000
      3      -7.4626      1.00000
      4      -5.6192      1.00000
      5      -3.2459      1.00000
      6      -0.4683      1.00000
      7       2.6014      1.00035
      8       5.5065     -0.00000
      9       6.3231     -0.00000
     10       8.6775      0.00000
     11       8.7263      0.00000
     12       9.9319      0.00000
     13       9.9992      0.00000
     14      10.4332      0.00000
     15      10.5865      0.00000
     16      11.4271      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.1520      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.0690      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.1019      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.0223      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.1476      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2357      1.00000
      2      -7.3618      1.00000
      3      -5.9662      1.00000
      4      -4.1100      1.00000
      5      -1.7258      1.00000
      6       0.9992      1.00000
      7       3.8667     -0.00000
      8       5.1356     -0.00000
      9       6.0029     -0.00000
     10       6.8469     -0.00000
     11       7.2130     -0.00000
     12       7.6060     -0.00000
     13       8.2558     -0.00000
     14       8.6244      0.00000
     15       9.0589      0.00000
     16      10.1386      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7655      0.00000
     16       9.4083      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7667      0.00000
     16       9.4068      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7656      0.00000
     16       9.4091      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7655      0.00000
     16       9.4070      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7656      0.00000
     16       9.4135      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0003      1.00000
      2      -5.1179      1.00000
      3      -3.7233      1.00000
      4      -1.8748      1.00000
      5       0.2746      1.00000
      6       0.7560      1.00000
      7       1.7388      1.00000
      8       3.0343      0.91298
      9       3.4852     -0.01981
     10       4.8309     -0.00000
     11       6.0564     -0.00000
     12       6.8111     -0.00000
     13       7.2901     -0.00000
     14       8.1585     -0.00000
     15       8.7656      0.00000
     16       9.4121      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0240      1.00000
      2      -3.0009      1.00000
      3      -2.1435      1.00000
      4      -2.1275      1.00000
      5      -0.9997      1.00000
      6      -0.6084      1.00000
      7       0.9221      1.00000
      8       1.6567      1.00000
      9       3.5615     -0.00674
     10       3.6968     -0.00039
     11       5.7811     -0.00000
     12       6.2188     -0.00000
     13       6.8389     -0.00000
     14       7.6609     -0.00000
     15       8.7491      0.00000
     16       8.8921      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0240      1.00000
      2      -3.0009      1.00000
      3      -2.1435      1.00000
      4      -2.1275      1.00000
      5      -0.9997      1.00000
      6      -0.6084      1.00000
      7       0.9221      1.00000
      8       1.6567      1.00000
      9       3.5615     -0.00673
     10       3.6968     -0.00039
     11       5.7811     -0.00000
     12       6.2188     -0.00000
     13       6.8389     -0.00000
     14       7.6609     -0.00000
     15       8.7489      0.00000
     16       8.8894      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0240      1.00000
      2      -3.0009      1.00000
      3      -2.1435      1.00000
      4      -2.1275      1.00000
      5      -0.9997      1.00000
      6      -0.6084      1.00000
      7       0.9221      1.00000
      8       1.6567      1.00000
      9       3.5615     -0.00674
     10       3.6968     -0.00039
     11       5.7811     -0.00000
     12       6.2188     -0.00000
     13       6.8389     -0.00000
     14       7.6609     -0.00000
     15       8.7537      0.00000
     16       8.8956      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3740      1.00000
      2      -5.4919      1.00000
      3      -4.0956      1.00000
      4      -2.2364      1.00000
      5       0.0972      1.00000
      6       2.5376      1.00006
      7       3.5004     -0.01633
      8       3.8012     -0.00002
      9       4.5447     -0.00000
     10       4.6082     -0.00000
     11       5.5834     -0.00000
     12       5.9200     -0.00000
     13       6.3647     -0.00000
     14       7.3479     -0.00000
     15       8.0089     -0.00000
     16       8.7286      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3740      1.00000
      2      -5.4919      1.00000
      3      -4.0956      1.00000
      4      -2.2364      1.00000
      5       0.0972      1.00000
      6       2.5376      1.00006
      7       3.5004     -0.01633
      8       3.8012     -0.00002
      9       4.5447     -0.00000
     10       4.6082     -0.00000
     11       5.5834     -0.00000
     12       5.9200     -0.00000
     13       6.3647     -0.00000
     14       7.3479     -0.00000
     15       8.0089     -0.00000
     16       8.7354      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3740      1.00000
      2      -5.4919      1.00000
      3      -4.0956      1.00000
      4      -2.2364      1.00000
      5       0.0972      1.00000
      6       2.5376      1.00006
      7       3.5004     -0.01633
      8       3.8012     -0.00002
      9       4.5447     -0.00000
     10       4.6082     -0.00000
     11       5.5834     -0.00000
     12       5.9200     -0.00000
     13       6.3647     -0.00000
     14       7.3479     -0.00000
     15       8.0089     -0.00000
     16       8.7274      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.3139     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2521     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2525     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2532     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2533     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7602      1.00000
      2      -2.8724      1.00000
      3      -1.5044      1.00000
      4      -0.4304      1.00000
      5       0.1425      1.00000
      6       0.5327      1.00000
      7       1.8610      1.00000
      8       2.5862      1.00025
      9       2.9938      0.98593
     10       3.5379     -0.00991
     11       4.1856     -0.00000
     12       5.3207     -0.00000
     13       5.5916     -0.00000
     14       6.3778     -0.00000
     15       7.0908     -0.00000
     16       8.2525     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8271      1.00000
      2      -0.8043      1.00000
      3      -0.7564      1.00000
      4       0.0491      1.00000
      5       0.0681      1.00000
      6       0.1035      1.00000
      7       1.0979      1.00000
      8       1.1429      1.00000
      9       1.8156      1.00000
     10       2.7025      1.00336
     11       4.1040     -0.00000
     12       4.1154     -0.00000
     13       5.9153     -0.00000
     14       5.9726     -0.00000
     15       5.9746     -0.00000
     16       8.0190     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.064  13.766   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.766  23.492   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.492  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.092 -62.006  -0.000  -0.056  -0.000   0.000  -0.027   0.000
-62.006  33.118   0.000   0.021   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.056   0.021   0.000   1.721   0.000  -0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.027   0.016  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.5863: real time    124.4451
    FORNL :  cpu time      0.4265: real time      0.4311
    FORCOR:  cpu time      1.9750: real time      1.9859
    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
 -----------------------------------------------------------------------------------------------
   -.186E-05 -.318E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   0.228E-05 0.375E-05 -.131E+01
   0.167E-06 0.146E-05 0.895E+02   -.295E-14 0.236E-14 -.895E+02   -.158E-07 -.329E-05 0.102E+00
   -.340E-06 0.667E-05 -.191E+01   -.129E-12 -.753E-13 0.172E+01   0.878E-06 -.728E-05 0.227E+00
   0.199E-05 0.472E-06 -.907E+02   0.122E-12 0.703E-13 0.907E+02   -.300E-05 -.202E-05 0.321E-01
   0.988E-06 -.335E-05 -.178E+03   -.432E-13 -.218E-13 0.177E+03   -.626E-06 0.433E-05 0.942E+00
 -----------------------------------------------------------------------------------------------
   0.213E-06 0.182E-05 0.142E-01   -.971E-14 0.313E-14 0.000E+00   -.489E-06 -.452E-05 -.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.137120
      0.00000      0.00000      2.33311        -0.000001     -0.000002      0.099546
      1.42873      0.82488      4.66621        -0.000000     -0.000000      0.026047
      2.85746      1.64976      7.03964        -0.000001     -0.000001     -0.000580
      0.00000      0.00000      9.44362         0.000001      0.000002      0.012106
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000003      0.003476


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80668365 eV

  energy  without entropy=      -13.81429882  energy(sigma->0) =      -13.80922204
 
 d Force =-0.1466478E-04[-0.282E-04,-0.113E-05]  d Energy =-0.1332520E-04-0.134E-05
 d Force =-0.6558205E+00[-0.656E+00,-0.656E+00]  d Ewald  =-0.6558205E+00 0.623E-08


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


    POTLOK:  cpu time      1.9687: real time      1.9801


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.709E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.9573
 eigenvalue spectrum of G is  4.9573


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


    WAVPRE:  cpu time      0.0061: real time      0.0626
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0478: real time      0.0480
    POTLOK:  cpu time      1.9699: real time      1.9814
    EDDIAG:  cpu time    176.8923: real time    178.3281
    CHARGE:  cpu time      0.1719: real time      0.1733
 writing wavefunctions
     LOOP+:  cpu time   2458.9062: real time   2479.4997


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


    POTLOK:  cpu time      0.7250: real time      0.7306
    SETDIJ:  cpu time      1.2441: real time      1.2497
    TRIAL :  cpu time    176.8331: real time    178.2963
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time    178.9825: real time    180.4591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4522764E-05  (-0.1187340E-04)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0014263 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.90221443
  -Hartree energ DENC   =      -680.89060059
  -exchange      EXHF   =        33.17131471
  -V(xc)+E(xc)   XCENC  =       -83.58254922
  PAW double counting   =    101123.30592137  -101022.34447396
  entropy T*S    EENTRO =         0.00762184
  eigenvalues    EBANDS =       -34.95750559
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80668380 eV

  energy without entropy =      -13.81430565  energy(sigma->0) =      -13.80922442
  exchange ACFDT corr.  =         0.00044974  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2444: real time      1.2499
    TRIAL :  cpu time    176.8963: real time    178.3571
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1721: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    179.0391: real time    180.5123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2826957E-05  (-0.1076257E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0014260 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.90221443
  -Hartree energ DENC   =      -680.92762661
  -exchange      EXHF   =        33.17132357
  -V(xc)+E(xc)   XCENC  =       -83.58254483
  PAW double counting   =    101124.89604559  -101023.93460160
  entropy T*S    EENTRO =         0.00762604
  eigenvalues    EBANDS =       -34.92050329
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80668663 eV

  energy without entropy =      -13.81431267  energy(sigma->0) =      -13.80922864
  exchange ACFDT corr.  =         0.00045496  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7300
    SETDIJ:  cpu time      1.2278: real time      1.2329
    TRIAL :  cpu time    177.0164: real time    178.4759
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    176.6915: real time    178.1223
    CHARGE:  cpu time      0.1719: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time    355.8348: real time    358.7374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953748E-05  (-0.4404552E-05)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0014255 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.90221443
  -Hartree energ DENC   =      -680.93607389
  -exchange      EXHF   =        33.17118719
  -V(xc)+E(xc)   XCENC  =       -83.58256270
  PAW double counting   =    101126.47614550  -101025.51471049
  entropy T*S    EENTRO =         0.00762446
  eigenvalues    EBANDS =       -34.91199565
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80668958 eV

  energy without entropy =      -13.81431404  energy(sigma->0) =      -13.80923107
  exchange ACFDT corr.  =         0.00045743  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1027


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8171       2 -69.8205       3 -69.7544       4 -69.8984       5 -69.8676
 
 
 
 E-fermi :   3.1519     XC(G=0):  -5.1331     alpha+bet : -8.9779

 Fermi energy:         3.1519004679

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8292      1.00000
      2      -9.9693      1.00000
      3      -8.5822      1.00000
      4      -6.7516      1.00000
      5      -4.3973      1.00000
      6      -1.5943      1.00000
      7       1.4806      1.00000
      8       4.5600     -0.00000
      9       5.3996     -0.00000
     10       7.9151     -0.00000
     11       7.9464     -0.00000
     12      11.8848      0.00000
     13      12.1427      0.00000
     14      16.1204      0.00000
     15      16.1376      0.00000
     16      16.1485      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4582      1.00000
      2      -9.5971      1.00000
      3      -8.2086      1.00000
      4      -6.3740      1.00000
      5      -4.0125      1.00000
      6      -1.2180      1.00000
      7       1.8602      1.00000
      8       4.8839     -0.00000
      9       5.7093     -0.00000
     10       8.2102     -0.00000
     11       8.2385     -0.00000
     12      11.8849      0.00000
     13      12.1666      0.00000
     14      12.2650      0.00000
     15      12.9031      0.00000
     16      13.7672      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4582      1.00000
      2      -9.5971      1.00000
      3      -8.2086      1.00000
      4      -6.3740      1.00000
      5      -4.0125      1.00000
      6      -1.2180      1.00000
      7       1.8602      1.00000
      8       4.8839     -0.00000
      9       5.7093     -0.00000
     10       8.2102     -0.00000
     11       8.2385     -0.00000
     12      11.8849      0.00000
     13      12.1666      0.00000
     14      12.2650      0.00000
     15      12.9031      0.00000
     16      13.7967      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4582      1.00000
      2      -9.5971      1.00000
      3      -8.2086      1.00000
      4      -6.3740      1.00000
      5      -4.0125      1.00000
      6      -1.2180      1.00000
      7       1.8602      1.00000
      8       4.8839     -0.00000
      9       5.7093     -0.00000
     10       8.2102     -0.00000
     11       8.2385     -0.00000
     12      11.8849      0.00000
     13      12.1666      0.00000
     14      12.2650      0.00000
     15      12.9030      0.00000
     16      13.7351      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3448      1.00000
      2      -8.4797      1.00000
      3      -7.0870      1.00000
      4      -5.2412      1.00000
      5      -2.8618      1.00000
      6      -0.0946      1.00000
      7       2.9533      1.02456
      8       5.7378     -0.00000
      9       6.5890     -0.00000
     10       7.3437     -0.00000
     11       7.9456     -0.00000
     12       9.0637      0.00000
     13       9.1992      0.00000
     14       9.4118      0.00000
     15      10.7286      0.00000
     16      12.1945      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3448      1.00000
      2      -8.4797      1.00000
      3      -7.0870      1.00000
      4      -5.2412      1.00000
      5      -2.8618      1.00000
      6      -0.0946      1.00000
      7       2.9533      1.02456
      8       5.7378     -0.00000
      9       6.5890     -0.00000
     10       7.3437     -0.00000
     11       7.9456     -0.00000
     12       9.0637      0.00000
     13       9.1992      0.00000
     14       9.4118      0.00000
     15      10.7286      0.00000
     16      12.1417      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3448      1.00000
      2      -8.4797      1.00000
      3      -7.0870      1.00000
      4      -5.2412      1.00000
      5      -2.8618      1.00000
      6      -0.0946      1.00000
      7       2.9533      1.02456
      8       5.7378     -0.00000
      9       6.5890     -0.00000
     10       7.3437     -0.00000
     11       7.9456     -0.00000
     12       9.0637      0.00000
     13       9.1992      0.00000
     14       9.4118      0.00000
     15      10.7286      0.00000
     16      12.1376      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6136      1.00000
      3      -5.2162      1.00000
      4      -3.3592      1.00000
      5      -0.9858      1.00000
      6       1.5932      1.00000
      7       2.6089      1.00039
      8       3.5476     -0.00860
      9       4.8072     -0.00000
     10       5.0471     -0.00000
     11       6.5288     -0.00000
     12       7.5955     -0.00000
     13       8.2021     -0.00000
     14       8.6590      0.00000
     15      10.4998      0.00000
     16      10.7956      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6136      1.00000
      3      -5.2162      1.00000
      4      -3.3592      1.00000
      5      -0.9858      1.00000
      6       1.5932      1.00000
      7       2.6089      1.00039
      8       3.5476     -0.00860
      9       4.8072     -0.00000
     10       5.0471     -0.00000
     11       6.5288     -0.00000
     12       7.5955     -0.00000
     13       8.2021     -0.00000
     14       8.6590      0.00000
     15      10.4995      0.00000
     16      10.7924      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6136      1.00000
      3      -5.2162      1.00000
      4      -3.3592      1.00000
      5      -0.9858      1.00000
      6       1.5932      1.00000
      7       2.6089      1.00039
      8       3.5476     -0.00860
      9       4.8072     -0.00000
     10       5.0471     -0.00000
     11       6.5288     -0.00000
     12       7.5955     -0.00000
     13       8.2021     -0.00000
     14       8.6590      0.00000
     15      10.5011      0.00000
     16      10.8065      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9950      1.00000
      3      -2.6134      1.00000
      4      -1.5279      1.00000
      5      -0.9487      1.00000
      6      -0.5553      1.00000
      7       0.7996      1.00000
      8       1.9550      1.00000
      9       2.8051      1.01695
     10       4.3978     -0.00000
     11       5.0457     -0.00000
     12       7.1741     -0.00000
     13       7.4726     -0.00000
     14       9.6315      0.00000
     15      10.0134      0.00000
     16      10.3373      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9950      1.00000
      3      -2.6134      1.00000
      4      -1.5279      1.00000
      5      -0.9487      1.00000
      6      -0.5553      1.00000
      7       0.7996      1.00000
      8       1.9550      1.00000
      9       2.8051      1.01695
     10       4.3978     -0.00000
     11       5.0457     -0.00000
     12       7.1741     -0.00000
     13       7.4726     -0.00000
     14       9.6315      0.00000
     15      10.0135      0.00000
     16      10.3371      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9950      1.00000
      3      -2.6134      1.00000
      4      -1.5279      1.00000
      5      -0.9487      1.00000
      6      -0.5553      1.00000
      7       0.7996      1.00000
      8       1.9550      1.00000
      9       2.8051      1.01695
     10       4.3978     -0.00000
     11       5.0457     -0.00000
     12       7.1741     -0.00000
     13       7.4726     -0.00000
     14       9.6315      0.00000
     15      10.0129      0.00000
     16      10.3382      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7160      1.00000
      2      -8.8523      1.00000
      3      -7.4610      1.00000
      4      -5.6187      1.00000
      5      -3.2446      1.00000
      6      -0.4671      1.00000
      7       2.6016      1.00035
      8       5.5060     -0.00000
      9       6.3207     -0.00000
     10       8.6774      0.00000
     11       8.7255      0.00000
     12       9.9371      0.00000
     13      10.0046      0.00000
     14      10.4334      0.00000
     15      10.5878      0.00000
     16      11.4294      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7160      1.00000
      2      -8.8523      1.00000
      3      -7.4610      1.00000
      4      -5.6187      1.00000
      5      -3.2446      1.00000
      6      -0.4671      1.00000
      7       2.6016      1.00035
      8       5.5060     -0.00000
      9       6.3207     -0.00000
     10       8.6774      0.00000
     11       8.7255      0.00000
     12       9.9371      0.00000
     13      10.0046      0.00000
     14      10.4334      0.00000
     15      10.5878      0.00000
     16      11.4289      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7160      1.00000
      2      -8.8523      1.00000
      3      -7.4610      1.00000
      4      -5.6187      1.00000
      5      -3.2446      1.00000
      6      -0.4671      1.00000
      7       2.6016      1.00035
      8       5.5060     -0.00000
      9       6.3207     -0.00000
     10       8.6774      0.00000
     11       8.7255      0.00000
     12       9.9371      0.00000
     13      10.0046      0.00000
     14      10.4334      0.00000
     15      10.5878      0.00000
     16      11.5146      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.1484      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.0074      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16       9.9802      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.0661      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.0060      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.0082      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7663      0.00000
     16       9.4063      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7665      0.00000
     16       9.4068      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7664      0.00000
     16       9.4099      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7663      0.00000
     16       9.4128      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7675      0.00000
     16       9.4081      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7663      0.00000
     16       9.4132      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9955      1.00000
      3      -2.1419      1.00000
      4      -2.1266      1.00000
      5      -0.9976      1.00000
      6      -0.6072      1.00000
      7       0.9224      1.00000
      8       1.6571      1.00000
      9       3.5622     -0.00680
     10       3.6989     -0.00039
     11       5.7830     -0.00000
     12       6.2202     -0.00000
     13       6.8428     -0.00000
     14       7.6617     -0.00000
     15       8.7500      0.00000
     16       8.8902      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9955      1.00000
      3      -2.1419      1.00000
      4      -2.1266      1.00000
      5      -0.9976      1.00000
      6      -0.6072      1.00000
      7       0.9224      1.00000
      8       1.6571      1.00000
      9       3.5622     -0.00680
     10       3.6989     -0.00039
     11       5.7830     -0.00000
     12       6.2202     -0.00000
     13       6.8428     -0.00000
     14       7.6617     -0.00000
     15       8.7500      0.00000
     16       8.8901      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9955      1.00000
      3      -2.1419      1.00000
      4      -2.1266      1.00000
      5      -0.9976      1.00000
      6      -0.6072      1.00000
      7       0.9224      1.00000
      8       1.6571      1.00000
      9       3.5622     -0.00680
     10       3.6989     -0.00039
     11       5.7830     -0.00000
     12       6.2202     -0.00000
     13       6.8428     -0.00000
     14       7.6617     -0.00000
     15       8.7501      0.00000
     16       8.8921      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4907      1.00000
      3      -4.0939      1.00000
      4      -2.2359      1.00000
      5       0.0986      1.00000
      6       2.5400      1.00006
      7       3.5053     -0.01634
      8       3.8056     -0.00002
      9       4.5461     -0.00000
     10       4.6094     -0.00000
     11       5.5853     -0.00000
     12       5.9200     -0.00000
     13       6.3664     -0.00000
     14       7.3480     -0.00000
     15       8.0092     -0.00000
     16       8.7265      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4907      1.00000
      3      -4.0939      1.00000
      4      -2.2359      1.00000
      5       0.0986      1.00000
      6       2.5400      1.00006
      7       3.5053     -0.01634
      8       3.8056     -0.00002
      9       4.5461     -0.00000
     10       4.6094     -0.00000
     11       5.5853     -0.00000
     12       5.9200     -0.00000
     13       6.3664     -0.00000
     14       7.3480     -0.00000
     15       8.0092     -0.00000
     16       8.9896      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4907      1.00000
      3      -4.0939      1.00000
      4      -2.2359      1.00000
      5       0.0986      1.00000
      6       2.5400      1.00006
      7       3.5053     -0.01634
      8       3.8056     -0.00002
      9       4.5461     -0.00000
     10       4.6094     -0.00000
     11       5.5853     -0.00000
     12       5.9200     -0.00000
     13       6.3664     -0.00000
     14       7.3480     -0.00000
     15       8.0092     -0.00000
     16       8.7861      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2545     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2684     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2526     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2521     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2531     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2522     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8197      1.00000
      2      -0.8000      1.00000
      3      -0.7506      1.00000
      4       0.0502      1.00000
      5       0.0717      1.00000
      6       0.1029      1.00000
      7       1.1030      1.00000
      8       1.1413      1.00000
      9       1.8165      1.00000
     10       2.7026      1.00332
     11       4.0980     -0.00000
     12       4.1219     -0.00000
     13       5.9146     -0.00000
     14       5.9750     -0.00000
     15       5.9767     -0.00000
     16       8.0326     -0.00000
 Fermi energy:         3.1519004679

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8292      1.00000
      2      -9.9693      1.00000
      3      -8.5822      1.00000
      4      -6.7516      1.00000
      5      -4.3973      1.00000
      6      -1.5943      1.00000
      7       1.4806      1.00000
      8       4.5600     -0.00000
      9       5.3996     -0.00000
     10       7.9151     -0.00000
     11       7.9464     -0.00000
     12      11.8848      0.00000
     13      12.1427      0.00000
     14      16.1136      0.00000
     15      16.1306      0.00000
     16      16.3994      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4582      1.00000
      2      -9.5971      1.00000
      3      -8.2086      1.00000
      4      -6.3740      1.00000
      5      -4.0125      1.00000
      6      -1.2180      1.00000
      7       1.8602      1.00000
      8       4.8839     -0.00000
      9       5.7093     -0.00000
     10       8.2102     -0.00000
     11       8.2385     -0.00000
     12      11.8849      0.00000
     13      12.1666      0.00000
     14      12.2650      0.00000
     15      12.9031      0.00000
     16      13.7350      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4582      1.00000
      2      -9.5971      1.00000
      3      -8.2086      1.00000
      4      -6.3740      1.00000
      5      -4.0125      1.00000
      6      -1.2180      1.00000
      7       1.8602      1.00000
      8       4.8839     -0.00000
      9       5.7093     -0.00000
     10       8.2102     -0.00000
     11       8.2385     -0.00000
     12      11.8849      0.00000
     13      12.1666      0.00000
     14      12.2650      0.00000
     15      12.9031      0.00000
     16      13.7396      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4582      1.00000
      2      -9.5971      1.00000
      3      -8.2086      1.00000
      4      -6.3740      1.00000
      5      -4.0125      1.00000
      6      -1.2180      1.00000
      7       1.8602      1.00000
      8       4.8839     -0.00000
      9       5.7093     -0.00000
     10       8.2102     -0.00000
     11       8.2385     -0.00000
     12      11.8849      0.00000
     13      12.1666      0.00000
     14      12.2650      0.00000
     15      12.9031      0.00000
     16      13.7396      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3448      1.00000
      2      -8.4797      1.00000
      3      -7.0870      1.00000
      4      -5.2412      1.00000
      5      -2.8618      1.00000
      6      -0.0946      1.00000
      7       2.9533      1.02456
      8       5.7378     -0.00000
      9       6.5890     -0.00000
     10       7.3437     -0.00000
     11       7.9456     -0.00000
     12       9.0637      0.00000
     13       9.1992      0.00000
     14       9.4118      0.00000
     15      10.7286      0.00000
     16      12.1436      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3448      1.00000
      2      -8.4797      1.00000
      3      -7.0870      1.00000
      4      -5.2412      1.00000
      5      -2.8618      1.00000
      6      -0.0946      1.00000
      7       2.9533      1.02456
      8       5.7378     -0.00000
      9       6.5890     -0.00000
     10       7.3437     -0.00000
     11       7.9456     -0.00000
     12       9.0637      0.00000
     13       9.1992      0.00000
     14       9.4118      0.00000
     15      10.7286      0.00000
     16      12.1418      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3448      1.00000
      2      -8.4797      1.00000
      3      -7.0870      1.00000
      4      -5.2412      1.00000
      5      -2.8618      1.00000
      6      -0.0946      1.00000
      7       2.9533      1.02456
      8       5.7378     -0.00000
      9       6.5890     -0.00000
     10       7.3437     -0.00000
     11       7.9456     -0.00000
     12       9.0637      0.00000
     13       9.1992      0.00000
     14       9.4118      0.00000
     15      10.7286      0.00000
     16      12.1898      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6136      1.00000
      3      -5.2162      1.00000
      4      -3.3592      1.00000
      5      -0.9858      1.00000
      6       1.5932      1.00000
      7       2.6089      1.00039
      8       3.5476     -0.00860
      9       4.8072     -0.00000
     10       5.0471     -0.00000
     11       6.5288     -0.00000
     12       7.5955     -0.00000
     13       8.2021     -0.00000
     14       8.6590      0.00000
     15      10.5013      0.00000
     16      10.8028      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6136      1.00000
      3      -5.2162      1.00000
      4      -3.3592      1.00000
      5      -0.9858      1.00000
      6       1.5932      1.00000
      7       2.6089      1.00039
      8       3.5476     -0.00860
      9       4.8072     -0.00000
     10       5.0471     -0.00000
     11       6.5288     -0.00000
     12       7.5955     -0.00000
     13       8.2021     -0.00000
     14       8.6590      0.00000
     15      10.5000      0.00000
     16      10.7959      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4858      1.00000
      2      -6.6136      1.00000
      3      -5.2162      1.00000
      4      -3.3592      1.00000
      5      -0.9858      1.00000
      6       1.5932      1.00000
      7       2.6089      1.00039
      8       3.5476     -0.00860
      9       4.8072     -0.00000
     10       5.0471     -0.00000
     11       6.5288     -0.00000
     12       7.5955     -0.00000
     13       8.2021     -0.00000
     14       8.6590      0.00000
     15      10.5002      0.00000
     16      10.7996      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9950      1.00000
      3      -2.6134      1.00000
      4      -1.5279      1.00000
      5      -0.9487      1.00000
      6      -0.5553      1.00000
      7       0.7996      1.00000
      8       1.9550      1.00000
      9       2.8051      1.01695
     10       4.3978     -0.00000
     11       5.0457     -0.00000
     12       7.1741     -0.00000
     13       7.4726     -0.00000
     14       9.6315      0.00000
     15      10.0149      0.00000
     16      10.3381      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9950      1.00000
      3      -2.6134      1.00000
      4      -1.5279      1.00000
      5      -0.9487      1.00000
      6      -0.5553      1.00000
      7       0.7996      1.00000
      8       1.9550      1.00000
      9       2.8051      1.01695
     10       4.3978     -0.00000
     11       5.0457     -0.00000
     12       7.1741     -0.00000
     13       7.4726     -0.00000
     14       9.6315      0.00000
     15      10.0137      0.00000
     16      10.3371      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8734      1.00000
      2      -3.9950      1.00000
      3      -2.6134      1.00000
      4      -1.5279      1.00000
      5      -0.9487      1.00000
      6      -0.5553      1.00000
      7       0.7996      1.00000
      8       1.9550      1.00000
      9       2.8051      1.01695
     10       4.3978     -0.00000
     11       5.0457     -0.00000
     12       7.1741     -0.00000
     13       7.4726     -0.00000
     14       9.6315      0.00000
     15      10.0142      0.00000
     16      10.3373      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7160      1.00000
      2      -8.8523      1.00000
      3      -7.4610      1.00000
      4      -5.6187      1.00000
      5      -3.2446      1.00000
      6      -0.4671      1.00000
      7       2.6016      1.00035
      8       5.5060     -0.00000
      9       6.3207     -0.00000
     10       8.6774      0.00000
     11       8.7255      0.00000
     12       9.9371      0.00000
     13      10.0046      0.00000
     14      10.4334      0.00000
     15      10.5878      0.00000
     16      11.4370      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7160      1.00000
      2      -8.8523      1.00000
      3      -7.4610      1.00000
      4      -5.6187      1.00000
      5      -3.2446      1.00000
      6      -0.4671      1.00000
      7       2.6016      1.00035
      8       5.5060     -0.00000
      9       6.3207     -0.00000
     10       8.6774      0.00000
     11       8.7255      0.00000
     12       9.9371      0.00000
     13      10.0046      0.00000
     14      10.4334      0.00000
     15      10.5878      0.00000
     16      11.4329      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7160      1.00000
      2      -8.8523      1.00000
      3      -7.4610      1.00000
      4      -5.6187      1.00000
      5      -3.2446      1.00000
      6      -0.4671      1.00000
      7       2.6016      1.00035
      8       5.5060     -0.00000
      9       6.3207     -0.00000
     10       8.6774      0.00000
     11       8.7255      0.00000
     12       9.9371      0.00000
     13      10.0046      0.00000
     14      10.4334      0.00000
     15      10.5878      0.00000
     16      11.4283      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.1504      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.0659      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0605      0.00000
     16      10.0993      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.0203      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.1461      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2301      1.00000
      2      -7.3606      1.00000
      3      -5.9646      1.00000
      4      -4.1096      1.00000
      5      -1.7245      1.00000
      6       1.0005      1.00000
      7       3.8676     -0.00000
      8       5.1398     -0.00000
      9       6.0041     -0.00000
     10       6.8476     -0.00000
     11       7.2144     -0.00000
     12       7.6039     -0.00000
     13       8.2604     -0.00000
     14       8.6243      0.00000
     15       9.0604      0.00000
     16      10.1368      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7663      0.00000
     16       9.4062      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7674      0.00000
     16       9.4061      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7663      0.00000
     16       9.4066      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7663      0.00000
     16       9.4052      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7665      0.00000
     16       9.4110      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9946      1.00000
      2      -5.1167      1.00000
      3      -3.7216      1.00000
      4      -1.8743      1.00000
      5       0.2776      1.00000
      6       0.7599      1.00000
      7       1.7399      1.00000
      8       3.0354      0.91296
      9       3.4870     -0.01987
     10       4.8316     -0.00000
     11       6.0575     -0.00000
     12       6.8136     -0.00000
     13       7.2927     -0.00000
     14       8.1595     -0.00000
     15       8.7663      0.00000
     16       9.4097      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9955      1.00000
      3      -2.1419      1.00000
      4      -2.1266      1.00000
      5      -0.9976      1.00000
      6      -0.6072      1.00000
      7       0.9224      1.00000
      8       1.6571      1.00000
      9       3.5622     -0.00680
     10       3.6989     -0.00039
     11       5.7830     -0.00000
     12       6.2202     -0.00000
     13       6.8428     -0.00000
     14       7.6617     -0.00000
     15       8.7503      0.00000
     16       8.8926      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9955      1.00000
      3      -2.1419      1.00000
      4      -2.1266      1.00000
      5      -0.9976      1.00000
      6      -0.6072      1.00000
      7       0.9224      1.00000
      8       1.6571      1.00000
      9       3.5622     -0.00680
     10       3.6989     -0.00039
     11       5.7830     -0.00000
     12       6.2202     -0.00000
     13       6.8428     -0.00000
     14       7.6617     -0.00000
     15       8.7501      0.00000
     16       8.8902      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9955      1.00000
      3      -2.1419      1.00000
      4      -2.1266      1.00000
      5      -0.9976      1.00000
      6      -0.6072      1.00000
      7       0.9224      1.00000
      8       1.6571      1.00000
      9       3.5622     -0.00680
     10       3.6989     -0.00039
     11       5.7830     -0.00000
     12       6.2202     -0.00000
     13       6.8428     -0.00000
     14       7.6617     -0.00000
     15       8.7548      0.00000
     16       8.8958      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4907      1.00000
      3      -4.0939      1.00000
      4      -2.2359      1.00000
      5       0.0986      1.00000
      6       2.5400      1.00006
      7       3.5053     -0.01634
      8       3.8056     -0.00002
      9       4.5461     -0.00000
     10       4.6094     -0.00000
     11       5.5853     -0.00000
     12       5.9200     -0.00000
     13       6.3664     -0.00000
     14       7.3480     -0.00000
     15       8.0092     -0.00000
     16       8.7278      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4907      1.00000
      3      -4.0939      1.00000
      4      -2.2359      1.00000
      5       0.0986      1.00000
      6       2.5400      1.00006
      7       3.5053     -0.01634
      8       3.8056     -0.00002
      9       4.5461     -0.00000
     10       4.6094     -0.00000
     11       5.5853     -0.00000
     12       5.9200     -0.00000
     13       6.3664     -0.00000
     14       7.3480     -0.00000
     15       8.0092     -0.00000
     16       8.7348      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3684      1.00000
      2      -5.4907      1.00000
      3      -4.0939      1.00000
      4      -2.2359      1.00000
      5       0.0986      1.00000
      6       2.5400      1.00006
      7       3.5053     -0.01634
      8       3.8056     -0.00002
      9       4.5461     -0.00000
     10       4.6094     -0.00000
     11       5.5853     -0.00000
     12       5.9200     -0.00000
     13       6.3664     -0.00000
     14       7.3480     -0.00000
     15       8.0092     -0.00000
     16       8.7272      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.3119     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2519     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2523     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2531     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2530     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7544      1.00000
      2      -2.8712      1.00000
      3      -1.5026      1.00000
      4      -0.4245      1.00000
      5       0.1433      1.00000
      6       0.5337      1.00000
      7       1.8624      1.00000
      8       2.5905      1.00025
      9       2.9962      0.98595
     10       3.5385     -0.00993
     11       4.1868     -0.00000
     12       5.3215     -0.00000
     13       5.5931     -0.00000
     14       6.3787     -0.00000
     15       7.0916     -0.00000
     16       8.2524     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8197      1.00000
      2      -0.8000      1.00000
      3      -0.7506      1.00000
      4       0.0502      1.00000
      5       0.0717      1.00000
      6       0.1029      1.00000
      7       1.1030      1.00000
      8       1.1413      1.00000
      9       1.8165      1.00000
     10       2.7026      1.00332
     11       4.0980     -0.00000
     12       4.1219     -0.00000
     13       5.9146     -0.00000
     14       5.9750     -0.00000
     15       5.9767     -0.00000
     16       8.0193     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.064  13.765  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.765  23.491  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.765  23.491   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.092 -62.006   0.000  -0.056  -0.000   0.000  -0.027   0.000
-62.006  33.118   0.000   0.021   0.000  -0.000   0.016  -0.000
  0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.056   0.021  -0.000   1.721   0.000   0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.6667: real time    124.5167
    FORNL :  cpu time      0.4252: real time      0.4299
    FORCOR:  cpu time      1.9693: real time      1.9801
    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
 -----------------------------------------------------------------------------------------------
   -.835E-06 0.123E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   0.102E-05 -.182E-05 -.131E+01
   -.103E-05 0.446E-05 0.895E+02   -.307E-14 0.231E-14 -.895E+02   0.119E-06 -.421E-05 0.102E+00
   0.172E-05 0.915E-06 -.192E+01   -.128E-12 -.748E-13 0.172E+01   -.133E-05 -.162E-05 0.227E+00
   -.196E-05 0.365E-05 -.907E+02   0.123E-12 0.720E-13 0.907E+02   0.241E-05 -.315E-05 0.362E-01
   -.139E-05 0.850E-05 -.178E+03   -.448E-13 -.240E-13 0.177E+03   0.207E-05 -.850E-05 0.928E+00
 -----------------------------------------------------------------------------------------------
   -.499E-05 0.190E-04 0.234E-01   -.971E-14 0.313E-14 -.284E-13   0.428E-05 -.193E-04 -.197E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.137484
      0.00000      0.00000      2.33311        -0.000002      0.000000      0.101772
      1.42873      0.82488      4.66621        -0.000000     -0.000001      0.027590
      2.85746      1.64976      7.03959         0.000001      0.000001      0.000485
      0.00000      0.00000      9.44417         0.000001      0.000000      0.007637
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.003450


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80668958 eV

  energy  without entropy=      -13.81431404  energy(sigma->0) =      -13.80923107
 
 d Force = 0.5463176E-05[ 0.420E-05, 0.673E-05]  d Energy = 0.5932350E-05-0.469E-06
 d Force = 0.9318353E-01[ 0.932E-01, 0.932E-01]  d Ewald  = 0.9318353E-01-0.933E-10


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


    POTLOK:  cpu time      1.9695: real time      1.9808


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.282E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.2031
 eigenvalue spectrum of G is  2.2122  6.1940


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


    WAVPRE:  cpu time      0.0060: real time      0.0619
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0484: real time      0.0487
    POTLOK:  cpu time      1.9703: real time      1.9820
    EDDIAG:  cpu time    176.6372: real time    178.0638
    CHARGE:  cpu time      0.1721: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   1021.2414: real time   1029.9016


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


    POTLOK:  cpu time      0.7313: real time      0.7371
    SETDIJ:  cpu time      1.2279: real time      1.2333
    TRIAL :  cpu time    177.9531: real time    179.4350
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    180.0919: real time    181.5869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1090146E-03  (-0.4220318E-03)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0014329 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.60377391
  -Hartree energ DENC   =      -680.66409293
  -exchange      EXHF   =        33.17021606
  -V(xc)+E(xc)   XCENC  =       -83.58293250
  PAW double counting   =    101122.11730355  -101021.15577449
  entropy T*S    EENTRO =         0.00762831
  eigenvalues    EBANDS =       -34.88407272
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80657762 eV

  energy without entropy =      -13.81420593  energy(sigma->0) =      -13.80912039
  exchange ACFDT corr.  =         0.00045693  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7297
    SETDIJ:  cpu time      1.2424: real time      1.2476
    TRIAL :  cpu time    177.2103: real time    178.6906
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.3513: real time    180.8442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8167161E-04  (-0.6253122E-03)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0014337 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.60377391
  -Hartree energ DENC   =      -680.64646354
  -exchange      EXHF   =        33.16984389
  -V(xc)+E(xc)   XCENC  =       -83.58304669
  PAW double counting   =    101122.21570251  -101021.25415532
  entropy T*S    EENTRO =         0.00762585
  eigenvalues    EBANDS =       -34.90116327
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80649594 eV

  energy without entropy =      -13.81412179  energy(sigma->0) =      -13.80903789
  exchange ACFDT corr.  =         0.00045943  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7302
    SETDIJ:  cpu time      1.2333: real time      1.2388
    TRIAL :  cpu time    176.6910: real time    178.1671
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    178.8243: real time    180.3132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168378E-03  (-0.2033643E-03)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014344 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.60377391
  -Hartree energ DENC   =      -680.62938307
  -exchange      EXHF   =        33.16966999
  -V(xc)+E(xc)   XCENC  =       -83.58313334
  PAW double counting   =    101124.22599970  -101023.26447163
  entropy T*S    EENTRO =         0.00763229
  eigenvalues    EBANDS =       -34.91807844
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80661278 eV

  energy without entropy =      -13.81424507  energy(sigma->0) =      -13.80915688
  exchange ACFDT corr.  =         0.00046096  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7303
    SETDIJ:  cpu time      1.2416: real time      1.2471
    TRIAL :  cpu time    176.8685: real time    178.3498
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    179.0100: real time    180.5038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8241224E-04  (-0.2047902E-05)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014356 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.60377391
  -Hartree energ DENC   =      -680.61383371
  -exchange      EXHF   =        33.16945291
  -V(xc)+E(xc)   XCENC  =       -83.58320636
  PAW double counting   =    101124.67203401  -101023.71050342
  entropy T*S    EENTRO =         0.00763477
  eigenvalues    EBANDS =       -34.93342906
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80669519 eV

  energy without entropy =      -13.81432996  energy(sigma->0) =      -13.80924012
  exchange ACFDT corr.  =         0.00046259  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7301
    SETDIJ:  cpu time      1.2353: real time      1.2408
    TRIAL :  cpu time    177.7808: real time    179.2611
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1720: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    179.9150: real time    181.4081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2307643E-06  (-0.3722127E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014365 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.60377391
  -Hartree energ DENC   =      -680.61183031
  -exchange      EXHF   =        33.16942592
  -V(xc)+E(xc)   XCENC  =       -83.58322099
  PAW double counting   =    101125.48407304  -101024.52255764
  entropy T*S    EENTRO =         0.00763454
  eigenvalues    EBANDS =       -34.93537837
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80669543 eV

  energy without entropy =      -13.81432996  energy(sigma->0) =      -13.80924027
  exchange ACFDT corr.  =         0.00046391  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7295
    SETDIJ:  cpu time      1.2463: real time      1.2515
    TRIAL :  cpu time    177.3200: real time    178.7969
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1720: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time    179.4647: real time    180.9540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4356218E-05  (-0.4516038E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014367 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.60377391
  -Hartree energ DENC   =      -680.61885413
  -exchange      EXHF   =        33.16951082
  -V(xc)+E(xc)   XCENC  =       -83.58320001
  PAW double counting   =    101126.96970722  -101026.00820533
  entropy T*S    EENTRO =         0.00763734
  eigenvalues    EBANDS =       -34.92844233
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80669107 eV

  energy without entropy =      -13.81432841  energy(sigma->0) =      -13.80923685
  exchange ACFDT corr.  =         0.00046477  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7299
    SETDIJ:  cpu time      1.2347: real time      1.2399
    TRIAL :  cpu time    177.0859: real time    178.5697
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.2200: real time    180.7160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9444979E-05  (-0.1223806E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014367 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.60377391
  -Hartree energ DENC   =      -680.62438802
  -exchange      EXHF   =        33.16954223
  -V(xc)+E(xc)   XCENC  =       -83.58318413
  PAW double counting   =    101128.26666417  -101027.30518191
  entropy T*S    EENTRO =         0.00763675
  eigenvalues    EBANDS =       -34.92294835
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80670051 eV

  energy without entropy =      -13.81433727  energy(sigma->0) =      -13.80924610
  exchange ACFDT corr.  =         0.00046551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7302
    SETDIJ:  cpu time      1.2439: real time      1.2492
    TRIAL :  cpu time    177.0169: real time    178.4902
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    176.5412: real time    177.9908
    CHARGE:  cpu time      0.1717: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time    355.7011: real time    358.6364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5495152E-05  (-0.9625887E-07)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0014363 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       382.60377391
  -Hartree energ DENC   =      -680.62734777
  -exchange      EXHF   =        33.16959548
  -V(xc)+E(xc)   XCENC  =       -83.58317014
  PAW double counting   =    101129.84493165  -101028.88345453
  entropy T*S    EENTRO =         0.00763644
  eigenvalues    EBANDS =       -34.92004894
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80670601 eV

  energy without entropy =      -13.81434245  energy(sigma->0) =      -13.80925149
  exchange ACFDT corr.  =         0.00046553  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0472


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8199       2 -69.8264       3 -69.7595       4 -69.8955       5 -69.8619
 
 
 
 E-fermi :   3.1524     XC(G=0):  -5.1334     alpha+bet : -8.9779

 Fermi energy:         3.1524346695

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8312      1.00000
      2      -9.9681      1.00000
      3      -8.5822      1.00000
      4      -6.7522      1.00000
      5      -4.3988      1.00000
      6      -1.5951      1.00000
      7       1.4791      1.00000
      8       4.5587     -0.00000
      9       5.4002     -0.00000
     10       7.9156     -0.00000
     11       7.9458     -0.00000
     12      11.8846      0.00000
     13      12.1425      0.00000
     14      16.1171      0.00000
     15      16.1330      0.00000
     16      16.1413      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4602      1.00000
      2      -9.5959      1.00000
      3      -8.2085      1.00000
      4      -6.3746      1.00000
      5      -4.0141      1.00000
      6      -1.2188      1.00000
      7       1.8588      1.00000
      8       4.8827     -0.00000
      9       5.7099     -0.00000
     10       8.2106     -0.00000
     11       8.2381     -0.00000
     12      11.8832      0.00000
     13      12.1663      0.00000
     14      12.2651      0.00000
     15      12.9033      0.00000
     16      13.7648      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4602      1.00000
      2      -9.5959      1.00000
      3      -8.2085      1.00000
      4      -6.3746      1.00000
      5      -4.0141      1.00000
      6      -1.2188      1.00000
      7       1.8588      1.00000
      8       4.8827     -0.00000
      9       5.7099     -0.00000
     10       8.2106     -0.00000
     11       8.2381     -0.00000
     12      11.8832      0.00000
     13      12.1663      0.00000
     14      12.2651      0.00000
     15      12.9033      0.00000
     16      13.7938      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4602      1.00000
      2      -9.5959      1.00000
      3      -8.2085      1.00000
      4      -6.3746      1.00000
      5      -4.0141      1.00000
      6      -1.2188      1.00000
      7       1.8588      1.00000
      8       4.8827     -0.00000
      9       5.7099     -0.00000
     10       8.2106     -0.00000
     11       8.2381     -0.00000
     12      11.8832      0.00000
     13      12.1663      0.00000
     14      12.2651      0.00000
     15      12.9033      0.00000
     16      13.7350      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3468      1.00000
      2      -8.4785      1.00000
      3      -7.0869      1.00000
      4      -5.2418      1.00000
      5      -2.8633      1.00000
      6      -0.0955      1.00000
      7       2.9519      1.02537
      8       5.7367     -0.00000
      9       6.5895     -0.00000
     10       7.3419     -0.00000
     11       7.9466     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4115      0.00000
     15      10.7281      0.00000
     16      12.1869      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3468      1.00000
      2      -8.4785      1.00000
      3      -7.0869      1.00000
      4      -5.2418      1.00000
      5      -2.8633      1.00000
      6      -0.0955      1.00000
      7       2.9519      1.02537
      8       5.7367     -0.00000
      9       6.5895     -0.00000
     10       7.3419     -0.00000
     11       7.9466     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4115      0.00000
     15      10.7281      0.00000
     16      12.1385      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3468      1.00000
      2      -8.4785      1.00000
      3      -7.0869      1.00000
      4      -5.2418      1.00000
      5      -2.8633      1.00000
      6      -0.0955      1.00000
      7       2.9519      1.02537
      8       5.7367     -0.00000
      9       6.5895     -0.00000
     10       7.3419     -0.00000
     11       7.9466     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4115      0.00000
     15      10.7281      0.00000
     16      12.1352      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4878      1.00000
      2      -6.6124      1.00000
      3      -5.2161      1.00000
      4      -3.3599      1.00000
      5      -0.9873      1.00000
      6       1.5922      1.00000
      7       2.6073      1.00040
      8       3.5486     -0.00852
      9       4.8076     -0.00000
     10       5.0453     -0.00000
     11       6.5282     -0.00000
     12       7.5943     -0.00000
     13       8.2027     -0.00000
     14       8.6576      0.00000
     15      10.4997      0.00000
     16      10.7947      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4878      1.00000
      2      -6.6124      1.00000
      3      -5.2161      1.00000
      4      -3.3599      1.00000
      5      -0.9873      1.00000
      6       1.5922      1.00000
      7       2.6073      1.00040
      8       3.5486     -0.00852
      9       4.8076     -0.00000
     10       5.0453     -0.00000
     11       6.5282     -0.00000
     12       7.5943     -0.00000
     13       8.2027     -0.00000
     14       8.6576      0.00000
     15      10.4994      0.00000
     16      10.7920      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4878      1.00000
      2      -6.6124      1.00000
      3      -5.2161      1.00000
      4      -3.3599      1.00000
      5      -0.9873      1.00000
      6       1.5922      1.00000
      7       2.6073      1.00040
      8       3.5486     -0.00852
      9       4.8076     -0.00000
     10       5.0453     -0.00000
     11       6.5282     -0.00000
     12       7.5943     -0.00000
     13       8.2027     -0.00000
     14       8.6576      0.00000
     15      10.5007      0.00000
     16      10.8045      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8755      1.00000
      2      -3.9937      1.00000
      3      -2.6132      1.00000
      4      -1.5301      1.00000
      5      -0.9487      1.00000
      6      -0.5546      1.00000
      7       0.7997      1.00000
      8       1.9539      1.00000
      9       2.8043      1.01681
     10       4.3970     -0.00000
     11       5.0442     -0.00000
     12       7.1730     -0.00000
     13       7.4716     -0.00000
     14       9.6303      0.00000
     15      10.0123      0.00000
     16      10.3378      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8755      1.00000
      2      -3.9937      1.00000
      3      -2.6132      1.00000
      4      -1.5301      1.00000
      5      -0.9487      1.00000
      6      -0.5546      1.00000
      7       0.7997      1.00000
      8       1.9539      1.00000
      9       2.8043      1.01681
     10       4.3970     -0.00000
     11       5.0442     -0.00000
     12       7.1730     -0.00000
     13       7.4716     -0.00000
     14       9.6303      0.00000
     15      10.0123      0.00000
     16      10.3377      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8755      1.00000
      2      -3.9937      1.00000
      3      -2.6132      1.00000
      4      -1.5301      1.00000
      5      -0.9487      1.00000
      6      -0.5546      1.00000
      7       0.7997      1.00000
      8       1.9539      1.00000
      9       2.8043      1.01681
     10       4.3970     -0.00000
     11       5.0442     -0.00000
     12       7.1730     -0.00000
     13       7.4716     -0.00000
     14       9.6303      0.00000
     15      10.0119      0.00000
     16      10.3387      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7181      1.00000
      2      -8.8511      1.00000
      3      -7.4609      1.00000
      4      -5.6194      1.00000
      5      -3.2461      1.00000
      6      -0.4680      1.00000
      7       2.6002      1.00033
      8       5.5049     -0.00000
      9       6.3213     -0.00000
     10       8.6767      0.00000
     11       8.7259      0.00000
     12       9.9347      0.00000
     13      10.0023      0.00000
     14      10.4348      0.00000
     15      10.5889      0.00000
     16      11.4296      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7181      1.00000
      2      -8.8511      1.00000
      3      -7.4609      1.00000
      4      -5.6194      1.00000
      5      -3.2461      1.00000
      6      -0.4680      1.00000
      7       2.6002      1.00033
      8       5.5049     -0.00000
      9       6.3213     -0.00000
     10       8.6767      0.00000
     11       8.7259      0.00000
     12       9.9347      0.00000
     13      10.0023      0.00000
     14      10.4348      0.00000
     15      10.5889      0.00000
     16      11.4293      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7181      1.00000
      2      -8.8511      1.00000
      3      -7.4609      1.00000
      4      -5.6194      1.00000
      5      -3.2461      1.00000
      6      -0.4680      1.00000
      7       2.6002      1.00033
      8       5.5049     -0.00000
      9       6.3213     -0.00000
     10       8.6767      0.00000
     11       8.7259      0.00000
     12       9.9347      0.00000
     13      10.0023      0.00000
     14      10.4348      0.00000
     15      10.5889      0.00000
     16      11.5008      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.1479      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.0001      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16       9.9779      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.0551      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.0006      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.0013      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7649      0.00000
     16       9.4062      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91281
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7650      0.00000
     16       9.4066      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7649      0.00000
     16       9.4094      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7649      0.00000
     16       9.4122      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7658      0.00000
     16       9.4079      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7649      0.00000
     16       9.4124      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0202      1.00000
      2      -2.9974      1.00000
      3      -2.1405      1.00000
      4      -2.1255      1.00000
      5      -0.9976      1.00000
      6      -0.6069      1.00000
      7       0.9220      1.00000
      8       1.6564      1.00000
      9       3.5612     -0.00693
     10       3.6969     -0.00041
     11       5.7821     -0.00000
     12       6.2193     -0.00000
     13       6.8414     -0.00000
     14       7.6627     -0.00000
     15       8.7481      0.00000
     16       8.8904      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0202      1.00000
      2      -2.9974      1.00000
      3      -2.1405      1.00000
      4      -2.1255      1.00000
      5      -0.9976      1.00000
      6      -0.6069      1.00000
      7       0.9220      1.00000
      8       1.6564      1.00000
      9       3.5612     -0.00693
     10       3.6969     -0.00041
     11       5.7821     -0.00000
     12       6.2193     -0.00000
     13       6.8414     -0.00000
     14       7.6627     -0.00000
     15       8.7481      0.00000
     16       8.8904      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0202      1.00000
      2      -2.9974      1.00000
      3      -2.1405      1.00000
      4      -2.1255      1.00000
      5      -0.9976      1.00000
      6      -0.6069      1.00000
      7       0.9220      1.00000
      8       1.6564      1.00000
      9       3.5612     -0.00693
     10       3.6969     -0.00041
     11       5.7821     -0.00000
     12       6.2193     -0.00000
     13       6.8414     -0.00000
     14       7.6627     -0.00000
     15       8.7481      0.00000
     16       8.8921      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3704      1.00000
      2      -5.4894      1.00000
      3      -4.0938      1.00000
      4      -2.2365      1.00000
      5       0.0971      1.00000
      6       2.5389      1.00006
      7       3.5036     -0.01625
      8       3.8040     -0.00002
      9       4.5473     -0.00000
     10       4.6102     -0.00000
     11       5.5854     -0.00000
     12       5.9207     -0.00000
     13       6.3644     -0.00000
     14       7.3477     -0.00000
     15       8.0085     -0.00000
     16       8.7251      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3704      1.00000
      2      -5.4894      1.00000
      3      -4.0938      1.00000
      4      -2.2365      1.00000
      5       0.0971      1.00000
      6       2.5389      1.00006
      7       3.5036     -0.01625
      8       3.8040     -0.00002
      9       4.5473     -0.00000
     10       4.6102     -0.00000
     11       5.5854     -0.00000
     12       5.9207     -0.00000
     13       6.3644     -0.00000
     14       7.3477     -0.00000
     15       8.0085     -0.00000
     16       8.9343      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3704      1.00000
      2      -5.4894      1.00000
      3      -4.0938      1.00000
      4      -2.2365      1.00000
      5       0.0971      1.00000
      6       2.5389      1.00006
      7       3.5036     -0.01625
      8       3.8040     -0.00002
      9       4.5473     -0.00000
     10       4.6102     -0.00000
     11       5.5854     -0.00000
     12       5.9207     -0.00000
     13       6.3644     -0.00000
     14       7.3477     -0.00000
     15       8.0085     -0.00000
     16       8.7592      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2529     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2637     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00991
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2514     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2510     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2517     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2511     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8226      1.00000
      2      -0.8014      1.00000
      3      -0.7527      1.00000
      4       0.0511      1.00000
      5       0.0724      1.00000
      6       0.1052      1.00000
      7       1.1018      1.00000
      8       1.1428      1.00000
      9       1.8169      1.00000
     10       2.7024      1.00328
     11       4.0991     -0.00000
     12       4.1194     -0.00000
     13       5.9136     -0.00000
     14       5.9736     -0.00000
     15       5.9744     -0.00000
     16       8.0316     -0.00000
 Fermi energy:         3.1524346695

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8312      1.00000
      2      -9.9681      1.00000
      3      -8.5822      1.00000
      4      -6.7522      1.00000
      5      -4.3988      1.00000
      6      -1.5951      1.00000
      7       1.4791      1.00000
      8       4.5587     -0.00000
      9       5.4002     -0.00000
     10       7.9156     -0.00000
     11       7.9458     -0.00000
     12      11.8846      0.00000
     13      12.1425      0.00000
     14      16.1111      0.00000
     15      16.1269      0.00000
     16      16.3616      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4602      1.00000
      2      -9.5959      1.00000
      3      -8.2085      1.00000
      4      -6.3746      1.00000
      5      -4.0141      1.00000
      6      -1.2188      1.00000
      7       1.8588      1.00000
      8       4.8827     -0.00000
      9       5.7099     -0.00000
     10       8.2106     -0.00000
     11       8.2381     -0.00000
     12      11.8832      0.00000
     13      12.1663      0.00000
     14      12.2651      0.00000
     15      12.9033      0.00000
     16      13.7350      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4602      1.00000
      2      -9.5959      1.00000
      3      -8.2085      1.00000
      4      -6.3746      1.00000
      5      -4.0141      1.00000
      6      -1.2188      1.00000
      7       1.8588      1.00000
      8       4.8827     -0.00000
      9       5.7099     -0.00000
     10       8.2106     -0.00000
     11       8.2381     -0.00000
     12      11.8832      0.00000
     13      12.1663      0.00000
     14      12.2651      0.00000
     15      12.9033      0.00000
     16      13.7391      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4602      1.00000
      2      -9.5959      1.00000
      3      -8.2085      1.00000
      4      -6.3746      1.00000
      5      -4.0141      1.00000
      6      -1.2188      1.00000
      7       1.8588      1.00000
      8       4.8827     -0.00000
      9       5.7099     -0.00000
     10       8.2106     -0.00000
     11       8.2381     -0.00000
     12      11.8832      0.00000
     13      12.1663      0.00000
     14      12.2651      0.00000
     15      12.9033      0.00000
     16      13.7392      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3468      1.00000
      2      -8.4785      1.00000
      3      -7.0869      1.00000
      4      -5.2418      1.00000
      5      -2.8633      1.00000
      6      -0.0955      1.00000
      7       2.9519      1.02537
      8       5.7367     -0.00000
      9       6.5895     -0.00000
     10       7.3419     -0.00000
     11       7.9466     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4116      0.00000
     15      10.7281      0.00000
     16      12.1396      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3468      1.00000
      2      -8.4785      1.00000
      3      -7.0869      1.00000
      4      -5.2418      1.00000
      5      -2.8633      1.00000
      6      -0.0955      1.00000
      7       2.9519      1.02537
      8       5.7367     -0.00000
      9       6.5895     -0.00000
     10       7.3419     -0.00000
     11       7.9466     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4116      0.00000
     15      10.7281      0.00000
     16      12.1384      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3468      1.00000
      2      -8.4785      1.00000
      3      -7.0869      1.00000
      4      -5.2418      1.00000
      5      -2.8633      1.00000
      6      -0.0955      1.00000
      7       2.9519      1.02537
      8       5.7367     -0.00000
      9       6.5895     -0.00000
     10       7.3419     -0.00000
     11       7.9466     -0.00000
     12       9.0636      0.00000
     13       9.1994      0.00000
     14       9.4116      0.00000
     15      10.7281      0.00000
     16      12.1829      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4878      1.00000
      2      -6.6124      1.00000
      3      -5.2161      1.00000
      4      -3.3599      1.00000
      5      -0.9873      1.00000
      6       1.5922      1.00000
      7       2.6073      1.00040
      8       3.5486     -0.00852
      9       4.8076     -0.00000
     10       5.0453     -0.00000
     11       6.5282     -0.00000
     12       7.5943     -0.00000
     13       8.2027     -0.00000
     14       8.6576      0.00000
     15      10.5009      0.00000
     16      10.8012      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4878      1.00000
      2      -6.6124      1.00000
      3      -5.2161      1.00000
      4      -3.3599      1.00000
      5      -0.9873      1.00000
      6       1.5922      1.00000
      7       2.6073      1.00040
      8       3.5486     -0.00852
      9       4.8076     -0.00000
     10       5.0453     -0.00000
     11       6.5282     -0.00000
     12       7.5943     -0.00000
     13       8.2027     -0.00000
     14       8.6576      0.00000
     15      10.4998      0.00000
     16      10.7952      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4878      1.00000
      2      -6.6124      1.00000
      3      -5.2161      1.00000
      4      -3.3599      1.00000
      5      -0.9873      1.00000
      6       1.5922      1.00000
      7       2.6073      1.00040
      8       3.5486     -0.00852
      9       4.8076     -0.00000
     10       5.0453     -0.00000
     11       6.5282     -0.00000
     12       7.5943     -0.00000
     13       8.2027     -0.00000
     14       8.6576      0.00000
     15      10.5000      0.00000
     16      10.7983      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8755      1.00000
      2      -3.9937      1.00000
      3      -2.6132      1.00000
      4      -1.5301      1.00000
      5      -0.9487      1.00000
      6      -0.5546      1.00000
      7       0.7997      1.00000
      8       1.9539      1.00000
      9       2.8043      1.01681
     10       4.3970     -0.00000
     11       5.0442     -0.00000
     12       7.1730     -0.00000
     13       7.4716     -0.00000
     14       9.6303      0.00000
     15      10.0134      0.00000
     16      10.3386      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8755      1.00000
      2      -3.9937      1.00000
      3      -2.6132      1.00000
      4      -1.5301      1.00000
      5      -0.9487      1.00000
      6      -0.5546      1.00000
      7       0.7997      1.00000
      8       1.9539      1.00000
      9       2.8043      1.01681
     10       4.3970     -0.00000
     11       5.0442     -0.00000
     12       7.1730     -0.00000
     13       7.4716     -0.00000
     14       9.6303      0.00000
     15      10.0125      0.00000
     16      10.3377      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8755      1.00000
      2      -3.9937      1.00000
      3      -2.6132      1.00000
      4      -1.5301      1.00000
      5      -0.9487      1.00000
      6      -0.5546      1.00000
      7       0.7997      1.00000
      8       1.9539      1.00000
      9       2.8043      1.01681
     10       4.3970     -0.00000
     11       5.0442     -0.00000
     12       7.1730     -0.00000
     13       7.4716     -0.00000
     14       9.6303      0.00000
     15      10.0128      0.00000
     16      10.3379      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7181      1.00000
      2      -8.8511      1.00000
      3      -7.4609      1.00000
      4      -5.6194      1.00000
      5      -3.2461      1.00000
      6      -0.4680      1.00000
      7       2.6002      1.00033
      8       5.5049     -0.00000
      9       6.3213     -0.00000
     10       8.6767      0.00000
     11       8.7259      0.00000
     12       9.9347      0.00000
     13      10.0023      0.00000
     14      10.4348      0.00000
     15      10.5889      0.00000
     16      11.4353      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7181      1.00000
      2      -8.8511      1.00000
      3      -7.4609      1.00000
      4      -5.6194      1.00000
      5      -3.2461      1.00000
      6      -0.4680      1.00000
      7       2.6002      1.00033
      8       5.5049     -0.00000
      9       6.3213     -0.00000
     10       8.6767      0.00000
     11       8.7259      0.00000
     12       9.9347      0.00000
     13      10.0023      0.00000
     14      10.4348      0.00000
     15      10.5889      0.00000
     16      11.4323      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7181      1.00000
      2      -8.8511      1.00000
      3      -7.4609      1.00000
      4      -5.6194      1.00000
      5      -3.2461      1.00000
      6      -0.4680      1.00000
      7       2.6002      1.00033
      8       5.5049     -0.00000
      9       6.3213     -0.00000
     10       8.6767      0.00000
     11       8.7259      0.00000
     12       9.9347      0.00000
     13      10.0023      0.00000
     14      10.4348      0.00000
     15      10.5889      0.00000
     16      11.4287      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.1498      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.0565      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.0942      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.0118      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.1452      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2322      1.00000
      2      -7.3594      1.00000
      3      -5.9645      1.00000
      4      -4.1102      1.00000
      5      -1.7260      1.00000
      6       0.9996      1.00000
      7       3.8663     -0.00000
      8       5.1382     -0.00000
      9       6.0051     -0.00000
     10       6.8463     -0.00000
     11       7.2143     -0.00000
     12       7.6045     -0.00000
     13       8.2587     -0.00000
     14       8.6249      0.00000
     15       9.0603      0.00000
     16      10.1351      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7649      0.00000
     16       9.4061      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1154      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7657      0.00000
     16       9.4060      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7649      0.00000
     16       9.4066      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1155      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7649      0.00000
     16       9.4052      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1154      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7650      0.00000
     16       9.4105      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9967      1.00000
      2      -5.1154      1.00000
      3      -3.7214      1.00000
      4      -1.8749      1.00000
      5       0.2758      1.00000
      6       0.7587      1.00000
      7       1.7407      1.00000
      8       3.0356      0.91280
      9       3.4861     -0.01996
     10       4.8309     -0.00000
     11       6.0561     -0.00000
     12       6.8121     -0.00000
     13       7.2917     -0.00000
     14       8.1600     -0.00000
     15       8.7649      0.00000
     16       9.4093      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0202      1.00000
      2      -2.9974      1.00000
      3      -2.1405      1.00000
      4      -2.1255      1.00000
      5      -0.9976      1.00000
      6      -0.6069      1.00000
      7       0.9220      1.00000
      8       1.6564      1.00000
      9       3.5612     -0.00693
     10       3.6969     -0.00041
     11       5.7821     -0.00000
     12       6.2193     -0.00000
     13       6.8414     -0.00000
     14       7.6627     -0.00000
     15       8.7482      0.00000
     16       8.8925      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0202      1.00000
      2      -2.9974      1.00000
      3      -2.1405      1.00000
      4      -2.1255      1.00000
      5      -0.9976      1.00000
      6      -0.6069      1.00000
      7       0.9220      1.00000
      8       1.6564      1.00000
      9       3.5612     -0.00693
     10       3.6969     -0.00041
     11       5.7821     -0.00000
     12       6.2193     -0.00000
     13       6.8414     -0.00000
     14       7.6627     -0.00000
     15       8.7481      0.00000
     16       8.8905      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0202      1.00000
      2      -2.9974      1.00000
      3      -2.1405      1.00000
      4      -2.1255      1.00000
      5      -0.9976      1.00000
      6      -0.6068      1.00000
      7       0.9220      1.00000
      8       1.6564      1.00000
      9       3.5612     -0.00693
     10       3.6969     -0.00041
     11       5.7821     -0.00000
     12       6.2193     -0.00000
     13       6.8414     -0.00000
     14       7.6627     -0.00000
     15       8.7509      0.00000
     16       8.8952      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3704      1.00000
      2      -5.4894      1.00000
      3      -4.0938      1.00000
      4      -2.2365      1.00000
      5       0.0971      1.00000
      6       2.5389      1.00006
      7       3.5036     -0.01625
      8       3.8040     -0.00002
      9       4.5473     -0.00000
     10       4.6102     -0.00000
     11       5.5854     -0.00000
     12       5.9207     -0.00000
     13       6.3644     -0.00000
     14       7.3477     -0.00000
     15       8.0085     -0.00000
     16       8.7259      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3704      1.00000
      2      -5.4894      1.00000
      3      -4.0938      1.00000
      4      -2.2365      1.00000
      5       0.0971      1.00000
      6       2.5389      1.00006
      7       3.5036     -0.01625
      8       3.8040     -0.00002
      9       4.5473     -0.00000
     10       4.6102     -0.00000
     11       5.5854     -0.00000
     12       5.9207     -0.00000
     13       6.3644     -0.00000
     14       7.3477     -0.00000
     15       8.0085     -0.00000
     16       8.7294      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3704      1.00000
      2      -5.4894      1.00000
      3      -4.0938      1.00000
      4      -2.2365      1.00000
      5       0.0971      1.00000
      6       2.5389      1.00006
      7       3.5036     -0.01625
      8       3.8040     -0.00002
      9       4.5473     -0.00000
     10       4.6102     -0.00000
     11       5.5854     -0.00000
     12       5.9207     -0.00000
     13       6.3644     -0.00000
     14       7.3477     -0.00000
     15       8.0085     -0.00000
     16       8.7255      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2992     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2508     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2512     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98585
     10       3.5387     -0.00991
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2518     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2517     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7565      1.00000
      2      -2.8699      1.00000
      3      -1.5025      1.00000
      4      -0.4266      1.00000
      5       0.1433      1.00000
      6       0.5345      1.00000
      7       1.8624      1.00000
      8       2.5884      1.00025
      9       2.9959      0.98586
     10       3.5387     -0.00992
     11       4.1864     -0.00000
     12       5.3217     -0.00000
     13       5.5922     -0.00000
     14       6.3775     -0.00000
     15       7.0907     -0.00000
     16       8.2512     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8226      1.00000
      2      -0.8014      1.00000
      3      -0.7527      1.00000
      4       0.0511      1.00000
      5       0.0724      1.00000
      6       0.1052      1.00000
      7       1.1018      1.00000
      8       1.1428      1.00000
      9       1.8169      1.00000
     10       2.7024      1.00328
     11       4.0991     -0.00000
     12       4.1194     -0.00000
     13       5.9136     -0.00000
     14       5.9736     -0.00000
     15       5.9744     -0.00000
     16       8.0183     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.064  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.491  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.491  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.097 -62.008   0.000  -0.057  -0.000  -0.000  -0.027   0.000
-62.008  33.120  -0.000   0.021   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.090  -0.000   0.000  -0.324   0.000   0.000
 -0.057   0.021  -0.000   1.721   0.000   0.000  -0.264  -0.000
 -0.000   0.000   0.000   0.000   2.090   0.000  -0.000  -0.324
 -0.000   0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264  -0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.5771: real time    124.4392
    FORNL :  cpu time      0.4250: real time      0.4299
    FORCOR:  cpu time      1.9682: real time      1.9785
    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
 -----------------------------------------------------------------------------------------------
   -.264E-05 0.703E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   0.291E-05 -.877E-05 -.131E+01
   -.232E-06 0.503E-05 0.895E+02   -.311E-14 0.228E-14 -.895E+02   0.366E-06 -.379E-05 0.103E+00
   0.188E-05 0.193E-05 -.195E+01   -.131E-12 -.768E-13 0.175E+01   -.988E-06 -.342E-05 0.230E+00
   0.401E-06 0.218E-05 -.907E+02   0.120E-12 0.746E-13 0.907E+02   -.569E-06 -.156E-05 0.343E-01
   -.114E-06 -.170E-05 -.178E+03   -.392E-13 -.246E-13 0.177E+03   -.319E-07 0.239E-05 0.932E+00
 -----------------------------------------------------------------------------------------------
   -.136E-05 0.149E-04 -.848E-03   -.971E-14 0.313E-14 -.284E-13   0.169E-05 -.151E-04 -.131E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000002     -0.132252
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.097632
      1.42873      0.82488      4.66621         0.000000     -0.000002      0.022408
      2.85746      1.64976      7.04003         0.000000      0.000001      0.001877
      0.00000      0.00000      9.44563         0.000001      0.000001      0.010334
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.014123


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80670601 eV

  energy  without entropy=      -13.81434245  energy(sigma->0) =      -13.80925149
 
 d Force = 0.1364490E-04[ 0.159E-04, 0.114E-04]  d Energy = 0.1642475E-04-0.278E-05
 d Force = 0.2984405E+00[ 0.298E+00, 0.298E+00]  d Ewald  = 0.2984405E+00-0.448E-09


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


    POTLOK:  cpu time      1.9686: real time      1.9796


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.532E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.2405
 eigenvalue spectrum of G is 10.2405


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


    WAVPRE:  cpu time      0.0060: real time      0.0644
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0480: real time      0.0483
    POTLOK:  cpu time      1.9685: real time      1.9797
    EDDIAG:  cpu time    177.0186: real time    178.4578
    CHARGE:  cpu time      0.1719: real time      0.1734
 writing wavefunctions
     LOOP+:  cpu time   1919.2542: real time   1935.4609


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


    POTLOK:  cpu time      0.7339: real time      0.7396
    SETDIJ:  cpu time      1.2430: real time      1.2484
    TRIAL :  cpu time    177.4285: real time    178.8972
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    179.5846: real time    181.0667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1532455E-02  (-0.5331030E-02)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0014185 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.29702947
  -exchange      EXHF   =        33.17256793
  -V(xc)+E(xc)   XCENC  =       -83.58212452
  PAW double counting   =    101130.92148771  -101029.96034297
  entropy T*S    EENTRO =         0.00762965
  eigenvalues    EBANDS =       -35.24036608
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80516806 eV

  energy without entropy =      -13.81279771  energy(sigma->0) =      -13.80771128
  exchange ACFDT corr.  =         0.00045168  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7302
    SETDIJ:  cpu time      1.2408: real time      1.2460
    TRIAL :  cpu time    177.4196: real time    178.8942
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.5603: real time    181.0471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1101476E-02  (-0.7725455E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014131 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.54542588
  -exchange      EXHF   =        33.17423924
  -V(xc)+E(xc)   XCENC  =       -83.58159808
  PAW double counting   =    101137.43311200  -101036.47202783
  entropy T*S    EENTRO =         0.00765500
  eigenvalues    EBANDS =       -34.99300544
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80406658 eV

  energy without entropy =      -13.81172158  energy(sigma->0) =      -13.80661825
  exchange ACFDT corr.  =         0.00048767  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7303
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time    177.6472: real time    179.1288
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    179.7911: real time    181.2849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1469983E-02  (-0.2357660E-02)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0014087 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.66019880
  -exchange      EXHF   =        33.17485451
  -V(xc)+E(xc)   XCENC  =       -83.58129008
  PAW double counting   =    101137.26198278  -101036.30083154
  entropy T*S    EENTRO =         0.00762088
  eigenvalues    EBANDS =       -34.88071820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80553657 eV

  energy without entropy =      -13.81315745  energy(sigma->0) =      -13.80807686
  exchange ACFDT corr.  =         0.00057204  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7299
    SETDIJ:  cpu time      1.2416: real time      1.2467
    TRIAL :  cpu time    177.6921: real time    179.1652
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1728: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.8337: real time    181.3190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9936812E-03  ( 0.1037712E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0014046 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.63511443
  -exchange      EXHF   =        33.17535489
  -V(xc)+E(xc)   XCENC  =       -83.58113592
  PAW double counting   =    101138.85992523  -101037.89875120
  entropy T*S    EENTRO =         0.00759937
  eigenvalues    EBANDS =       -34.90743945
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80653025 eV

  energy without entropy =      -13.81412962  energy(sigma->0) =      -13.80906337
  exchange ACFDT corr.  =         0.00046068  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2479: real time      1.2532
    TRIAL :  cpu time    177.3317: real time    178.8029
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1742
    --------------------------------------------
      LOOP:  cpu time    179.4795: real time    180.9630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4557244E-04  (-0.5277123E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014017 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.58406979
  -exchange      EXHF   =        33.17536605
  -V(xc)+E(xc)   XCENC  =       -83.58113200
  PAW double counting   =    101139.09063199  -101038.12944036
  entropy T*S    EENTRO =         0.00760363
  eigenvalues    EBANDS =       -34.95844969
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80648467 eV

  energy without entropy =      -13.81408831  energy(sigma->0) =      -13.80901922
  exchange ACFDT corr.  =         0.00044033  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2489: real time      1.2541
    TRIAL :  cpu time    177.5166: real time    178.9871
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.6650: real time    181.1475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4553373E-04  (-0.5823377E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0014004 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.58188753
  -exchange      EXHF   =        33.17518848
  -V(xc)+E(xc)   XCENC  =       -83.58117389
  PAW double counting   =    101138.79232524  -101037.83108627
  entropy T*S    EENTRO =         0.00760204
  eigenvalues    EBANDS =       -34.96041856
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80643914 eV

  energy without entropy =      -13.81404118  energy(sigma->0) =      -13.80897315
  exchange ACFDT corr.  =         0.00043905  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2438: real time      1.2490
    TRIAL :  cpu time    177.1959: real time    178.6712
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time    179.3400: real time    180.8275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297314E-03  (-0.1440270E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0013989 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.60505949
  -exchange      EXHF   =        33.17521645
  -V(xc)+E(xc)   XCENC  =       -83.58118387
  PAW double counting   =    101140.19239189  -101039.23113631
  entropy T*S    EENTRO =         0.00760572
  eigenvalues    EBANDS =       -34.93740933
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80656887 eV

  energy without entropy =      -13.81417459  energy(sigma->0) =      -13.80910411
  exchange ACFDT corr.  =         0.00044013  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7290
    SETDIJ:  cpu time      1.2437: real time      1.2489
    TRIAL :  cpu time    177.4786: real time    178.9483
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.6206: real time    181.1025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6713526E-04  (-0.1787193E-05)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0013977 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.60034267
  -exchange      EXHF   =        33.17506461
  -V(xc)+E(xc)   XCENC  =       -83.58122898
  PAW double counting   =    101139.53136815  -101038.57008583
  entropy T*S    EENTRO =         0.00760381
  eigenvalues    EBANDS =       -34.94202676
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80663601 eV

  energy without entropy =      -13.81423982  energy(sigma->0) =      -13.80917061
  exchange ACFDT corr.  =         0.00044086  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7300
    SETDIJ:  cpu time      1.2430: real time      1.2481
    TRIAL :  cpu time    177.4372: real time    178.9033
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1722: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    179.5796: real time    181.0579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4783564E-05  (-0.4772361E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0013970 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.58079439
  -exchange      EXHF   =        33.17496288
  -V(xc)+E(xc)   XCENC  =       -83.58126221
  PAW double counting   =    101138.54262026  -101037.58133928
  entropy T*S    EENTRO =         0.00760041
  eigenvalues    EBANDS =       -34.96143205
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80663122 eV

  energy without entropy =      -13.81423164  energy(sigma->0) =      -13.80916470
  exchange ACFDT corr.  =         0.00043975  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7296
    SETDIJ:  cpu time      1.2482: real time      1.2534
    TRIAL :  cpu time    177.7485: real time    179.2227
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    179.8959: real time    181.3824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484893E-06  (-0.4270779E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0013963 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.57340857
  -exchange      EXHF   =        33.17498057
  -V(xc)+E(xc)   XCENC  =       -83.58126228
  PAW double counting   =    101138.04261453  -101037.08133197
  entropy T*S    EENTRO =         0.00760310
  eigenvalues    EBANDS =       -34.96883403
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80663157 eV

  energy without entropy =      -13.81423468  energy(sigma->0) =      -13.80916594
  exchange ACFDT corr.  =         0.00043904  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2436: real time      1.2488
    TRIAL :  cpu time    177.3990: real time    178.8695
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    179.5416: real time    181.0245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1169239E-04  (-0.8992090E-05)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0013959 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.58006459
  -exchange      EXHF   =        33.17499983
  -V(xc)+E(xc)   XCENC  =       -83.58125090
  PAW double counting   =    101137.57979401  -101036.61853269
  entropy T*S    EENTRO =         0.00760367
  eigenvalues    EBANDS =       -34.96220179
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80664326 eV

  energy without entropy =      -13.81424694  energy(sigma->0) =      -13.80917782
  exchange ACFDT corr.  =         0.00043992  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7297
    SETDIJ:  cpu time      1.2429: real time      1.2482
    TRIAL :  cpu time    177.1825: real time    178.6396
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    176.9395: real time    178.3557
    CHARGE:  cpu time      0.1717: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    356.2636: real time    359.1493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5087088E-05  (-0.1041713E-05)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0013955 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.59162551
  -Hartree energ DENC   =      -681.58945847
  -exchange      EXHF   =        33.17507808
  -V(xc)+E(xc)   XCENC  =       -83.58123274
  PAW double counting   =    101137.47207229  -101036.51081660
  entropy T*S    EENTRO =         0.00760303
  eigenvalues    EBANDS =       -34.95288368
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80664835 eV

  energy without entropy =      -13.81425138  energy(sigma->0) =      -13.80918270
  exchange ACFDT corr.  =         0.00044052  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0231


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8237       2 -69.8300       3 -69.7591       4 -69.8933       5 -69.8597
 
 
 
 E-fermi :   3.1501     XC(G=0):  -5.1326     alpha+bet : -8.9779

 Fermi energy:         3.1501424544

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8351      1.00000
      2      -9.9730      1.00000
      3      -8.5851      1.00000
      4      -6.7520      1.00000
      5      -4.3966      1.00000
      6      -1.5948      1.00000
      7       1.4827      1.00000
      8       4.5628     -0.00000
      9       5.4024     -0.00000
     10       7.9165     -0.00000
     11       7.9489     -0.00000
     12      11.8860      0.00000
     13      12.1443      0.00000
     14      16.1120      0.00000
     15      16.1256      0.00000
     16      16.1308      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4641      1.00000
      2      -9.6008      1.00000
      3      -8.2115      1.00000
      4      -6.3745      1.00000
      5      -4.0119      1.00000
      6      -1.2186      1.00000
      7       1.8624      1.00000
      8       4.8868     -0.00000
      9       5.7121     -0.00000
     10       8.2116     -0.00000
     11       8.2409     -0.00000
     12      11.8811      0.00000
     13      12.1648      0.00000
     14      12.2660      0.00000
     15      12.9014      0.00000
     16      13.7584      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4641      1.00000
      2      -9.6008      1.00000
      3      -8.2115      1.00000
      4      -6.3745      1.00000
      5      -4.0119      1.00000
      6      -1.2186      1.00000
      7       1.8624      1.00000
      8       4.8868     -0.00000
      9       5.7121     -0.00000
     10       8.2116     -0.00000
     11       8.2409     -0.00000
     12      11.8811      0.00000
     13      12.1648      0.00000
     14      12.2660      0.00000
     15      12.9014      0.00000
     16      13.7865      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4641      1.00000
      2      -9.6008      1.00000
      3      -8.2115      1.00000
      4      -6.3745      1.00000
      5      -4.0119      1.00000
      6      -1.2186      1.00000
      7       1.8624      1.00000
      8       4.8868     -0.00000
      9       5.7121     -0.00000
     10       8.2116     -0.00000
     11       8.2409     -0.00000
     12      11.8811      0.00000
     13      12.1648      0.00000
     14      12.2660      0.00000
     15      12.9014      0.00000
     16      13.7320      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3507      1.00000
      2      -8.4835      1.00000
      3      -7.0899      1.00000
      4      -5.2416      1.00000
      5      -2.8611      1.00000
      6      -0.0952      1.00000
      7       2.9552      1.02245
      8       5.7397     -0.00000
      9       6.5913     -0.00000
     10       7.3397     -0.00000
     11       7.9422     -0.00000
     12       9.0643      0.00000
     13       9.1977      0.00000
     14       9.4131      0.00000
     15      10.7280      0.00000
     16      12.1722      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3507      1.00000
      2      -8.4835      1.00000
      3      -7.0899      1.00000
      4      -5.2416      1.00000
      5      -2.8611      1.00000
      6      -0.0952      1.00000
      7       2.9552      1.02245
      8       5.7397     -0.00000
      9       6.5913     -0.00000
     10       7.3397     -0.00000
     11       7.9422     -0.00000
     12       9.0643      0.00000
     13       9.1977      0.00000
     14       9.4131      0.00000
     15      10.7280      0.00000
     16      12.1334      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3507      1.00000
      2      -8.4835      1.00000
      3      -7.0899      1.00000
      4      -5.2416      1.00000
      5      -2.8611      1.00000
      6      -0.0952      1.00000
      7       2.9552      1.02245
      8       5.7397     -0.00000
      9       6.5913     -0.00000
     10       7.3397     -0.00000
     11       7.9422     -0.00000
     12       9.0643      0.00000
     13       9.1977      0.00000
     14       9.4131      0.00000
     15      10.7280      0.00000
     16      12.1313      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4918      1.00000
      2      -6.6175      1.00000
      3      -5.2192      1.00000
      4      -3.3598      1.00000
      5      -0.9853      1.00000
      6       1.5916      1.00000
      7       2.6042      1.00039
      8       3.5442     -0.00884
      9       4.8054     -0.00000
     10       5.0477     -0.00000
     11       6.5283     -0.00000
     12       7.5981     -0.00000
     13       8.2048     -0.00000
     14       8.6594      0.00000
     15      10.5009      0.00000
     16      10.7959      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4918      1.00000
      2      -6.6175      1.00000
      3      -5.2192      1.00000
      4      -3.3598      1.00000
      5      -0.9853      1.00000
      6       1.5916      1.00000
      7       2.6042      1.00039
      8       3.5442     -0.00884
      9       4.8054     -0.00000
     10       5.0477     -0.00000
     11       6.5283     -0.00000
     12       7.5981     -0.00000
     13       8.2048     -0.00000
     14       8.6594      0.00000
     15      10.5007      0.00000
     16      10.7938      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4918      1.00000
      2      -6.6175      1.00000
      3      -5.2192      1.00000
      4      -3.3598      1.00000
      5      -0.9853      1.00000
      6       1.5916      1.00000
      7       2.6042      1.00039
      8       3.5442     -0.00884
      9       4.8054     -0.00000
     10       5.0477     -0.00000
     11       6.5283     -0.00000
     12       7.5981     -0.00000
     13       8.2048     -0.00000
     14       8.6594      0.00000
     15      10.5017      0.00000
     16      10.8039      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8794      1.00000
      2      -3.9989      1.00000
      3      -2.6165      1.00000
      4      -1.5340      1.00000
      5      -0.9508      1.00000
      6      -0.5580      1.00000
      7       0.7975      1.00000
      8       1.9555      1.00000
      9       2.8045      1.01726
     10       4.3971     -0.00000
     11       5.0463     -0.00000
     12       7.1758     -0.00000
     13       7.4723     -0.00000
     14       9.6340      0.00000
     15      10.0131      0.00000
     16      10.3399      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8794      1.00000
      2      -3.9989      1.00000
      3      -2.6165      1.00000
      4      -1.5340      1.00000
      5      -0.9508      1.00000
      6      -0.5580      1.00000
      7       0.7975      1.00000
      8       1.9555      1.00000
      9       2.8045      1.01726
     10       4.3971     -0.00000
     11       5.0463     -0.00000
     12       7.1758     -0.00000
     13       7.4723     -0.00000
     14       9.6340      0.00000
     15      10.0132      0.00000
     16      10.3398      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8794      1.00000
      2      -3.9989      1.00000
      3      -2.6165      1.00000
      4      -1.5340      1.00000
      5      -0.9508      1.00000
      6      -0.5580      1.00000
      7       0.7975      1.00000
      8       1.9555      1.00000
      9       2.8045      1.01726
     10       4.3971     -0.00000
     11       5.0463     -0.00000
     12       7.1758     -0.00000
     13       7.4723     -0.00000
     14       9.6340      0.00000
     15      10.0129      0.00000
     16      10.3405      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7220      1.00000
      2      -8.8561      1.00000
      3      -7.4639      1.00000
      4      -5.6192      1.00000
      5      -3.2439      1.00000
      6      -0.4677      1.00000
      7       2.6037      1.00038
      8       5.5087     -0.00000
      9       6.3235     -0.00000
     10       8.6785      0.00000
     11       8.7261      0.00000
     12       9.9321      0.00000
     13       9.9999      0.00000
     14      10.4303      0.00000
     15      10.5844      0.00000
     16      11.4260      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7220      1.00000
      2      -8.8561      1.00000
      3      -7.4639      1.00000
      4      -5.6192      1.00000
      5      -3.2439      1.00000
      6      -0.4677      1.00000
      7       2.6037      1.00038
      8       5.5087     -0.00000
      9       6.3235     -0.00000
     10       8.6785      0.00000
     11       8.7261      0.00000
     12       9.9321      0.00000
     13       9.9999      0.00000
     14      10.4303      0.00000
     15      10.5844      0.00000
     16      11.4258      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7220      1.00000
      2      -8.8561      1.00000
      3      -7.4639      1.00000
      4      -5.6192      1.00000
      5      -3.2439      1.00000
      6      -0.4677      1.00000
      7       2.6037      1.00038
      8       5.5087     -0.00000
      9       6.3235     -0.00000
     10       8.6785      0.00000
     11       8.7261      0.00000
     12       9.9321      0.00000
     13       9.9999      0.00000
     14      10.4303      0.00000
     15      10.5844      0.00000
     16      11.4743      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16      10.1479      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16       9.9941      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16       9.9773      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16      10.0434      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16       9.9962      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16       9.9964      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91329
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7670      0.00000
     16       9.4072      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91329
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7671      0.00000
     16       9.4079      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91329
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7671      0.00000
     16       9.4105      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91329
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7670      0.00000
     16       9.4132      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91329
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7677      0.00000
     16       9.4091      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91329
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7670      0.00000
     16       9.4129      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0242      1.00000
      2      -3.0014      1.00000
      3      -2.1460      1.00000
      4      -2.1305      1.00000
      5      -1.0012      1.00000
      6      -0.6098      1.00000
      7       0.9219      1.00000
      8       1.6567      1.00000
      9       3.5629     -0.00649
     10       3.6990     -0.00037
     11       5.7812     -0.00000
     12       6.2195     -0.00000
     13       6.8388     -0.00000
     14       7.6590     -0.00000
     15       8.7515      0.00000
     16       8.8880      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0242      1.00000
      2      -3.0014      1.00000
      3      -2.1460      1.00000
      4      -2.1305      1.00000
      5      -1.0012      1.00000
      6      -0.6098      1.00000
      7       0.9219      1.00000
      8       1.6567      1.00000
      9       3.5629     -0.00649
     10       3.6990     -0.00037
     11       5.7812     -0.00000
     12       6.2195     -0.00000
     13       6.8388     -0.00000
     14       7.6590     -0.00000
     15       8.7515      0.00000
     16       8.8879      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0242      1.00000
      2      -3.0014      1.00000
      3      -2.1460      1.00000
      4      -2.1305      1.00000
      5      -1.0012      1.00000
      6      -0.6098      1.00000
      7       0.9219      1.00000
      8       1.6567      1.00000
      9       3.5629     -0.00649
     10       3.6990     -0.00037
     11       5.7812     -0.00000
     12       6.2195     -0.00000
     13       6.8388     -0.00000
     14       7.6590     -0.00000
     15       8.7515      0.00000
     16       8.8893      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3744      1.00000
      2      -5.4945      1.00000
      3      -4.0970      1.00000
      4      -2.2364      1.00000
      5       0.0990      1.00000
      6       2.5378      1.00007
      7       3.5000     -0.01658
      8       3.8009     -0.00002
      9       4.5426     -0.00000
     10       4.6060     -0.00000
     11       5.5820     -0.00000
     12       5.9191     -0.00000
     13       6.3666     -0.00000
     14       7.3478     -0.00000
     15       8.0092     -0.00000
     16       8.7289      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3744      1.00000
      2      -5.4945      1.00000
      3      -4.0970      1.00000
      4      -2.2364      1.00000
      5       0.0990      1.00000
      6       2.5378      1.00007
      7       3.5000     -0.01658
      8       3.8009     -0.00002
      9       4.5426     -0.00000
     10       4.6060     -0.00000
     11       5.5820     -0.00000
     12       5.9191     -0.00000
     13       6.3666     -0.00000
     14       7.3478     -0.00000
     15       8.0092     -0.00000
     16       8.8625      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3744      1.00000
      2      -5.4945      1.00000
      3      -4.0970      1.00000
      4      -2.2364      1.00000
      5       0.0990      1.00000
      6       2.5378      1.00007
      7       3.5000     -0.01658
      8       3.8009     -0.00002
      9       4.5426     -0.00000
     10       4.6060     -0.00000
     11       5.5820     -0.00000
     12       5.9191     -0.00000
     13       6.3666     -0.00000
     14       7.3478     -0.00000
     15       8.0092     -0.00000
     16       8.7464      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98637
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2548     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2611     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2540     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98637
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2538     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2543     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -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      -0.8056      1.00000
      3      -0.7566      1.00000
      4       0.0463      1.00000
      5       0.0670      1.00000
      6       0.0992      1.00000
      7       1.0984      1.00000
      8       1.1387      1.00000
      9       1.8146      1.00000
     10       2.7021      1.00340
     11       4.1011     -0.00000
     12       4.1186     -0.00000
     13       5.9171     -0.00000
     14       5.9743     -0.00000
     15       5.9770     -0.00000
     16       8.0310     -0.00000
 Fermi energy:         3.1501424544

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8351      1.00000
      2      -9.9730      1.00000
      3      -8.5851      1.00000
      4      -6.7520      1.00000
      5      -4.3966      1.00000
      6      -1.5948      1.00000
      7       1.4827      1.00000
      8       4.5628     -0.00000
      9       5.4024     -0.00000
     10       7.9165     -0.00000
     11       7.9489     -0.00000
     12      11.8860      0.00000
     13      12.1443      0.00000
     14      16.1072      0.00000
     15      16.1211      0.00000
     16      16.3082      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4641      1.00000
      2      -9.6008      1.00000
      3      -8.2115      1.00000
      4      -6.3745      1.00000
      5      -4.0119      1.00000
      6      -1.2186      1.00000
      7       1.8624      1.00000
      8       4.8868     -0.00000
      9       5.7121     -0.00000
     10       8.2116     -0.00000
     11       8.2409     -0.00000
     12      11.8811      0.00000
     13      12.1648      0.00000
     14      12.2660      0.00000
     15      12.9014      0.00000
     16      13.7320      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4641      1.00000
      2      -9.6008      1.00000
      3      -8.2115      1.00000
      4      -6.3745      1.00000
      5      -4.0119      1.00000
      6      -1.2186      1.00000
      7       1.8624      1.00000
      8       4.8868     -0.00000
      9       5.7121     -0.00000
     10       8.2116     -0.00000
     11       8.2409     -0.00000
     12      11.8811      0.00000
     13      12.1648      0.00000
     14      12.2660      0.00000
     15      12.9014      0.00000
     16      13.7356      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4641      1.00000
      2      -9.6008      1.00000
      3      -8.2115      1.00000
      4      -6.3745      1.00000
      5      -4.0119      1.00000
      6      -1.2186      1.00000
      7       1.8624      1.00000
      8       4.8868     -0.00000
      9       5.7121     -0.00000
     10       8.2116     -0.00000
     11       8.2409     -0.00000
     12      11.8811      0.00000
     13      12.1648      0.00000
     14      12.2660      0.00000
     15      12.9014      0.00000
     16      13.7356      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3507      1.00000
      2      -8.4835      1.00000
      3      -7.0899      1.00000
      4      -5.2416      1.00000
      5      -2.8611      1.00000
      6      -0.0952      1.00000
      7       2.9552      1.02245
      8       5.7397     -0.00000
      9       6.5913     -0.00000
     10       7.3397     -0.00000
     11       7.9422     -0.00000
     12       9.0643      0.00000
     13       9.1977      0.00000
     14       9.4132      0.00000
     15      10.7280      0.00000
     16      12.1335      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3507      1.00000
      2      -8.4835      1.00000
      3      -7.0899      1.00000
      4      -5.2416      1.00000
      5      -2.8611      1.00000
      6      -0.0952      1.00000
      7       2.9552      1.02245
      8       5.7397     -0.00000
      9       6.5913     -0.00000
     10       7.3397     -0.00000
     11       7.9422     -0.00000
     12       9.0643      0.00000
     13       9.1977      0.00000
     14       9.4132      0.00000
     15      10.7280      0.00000
     16      12.1329      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3507      1.00000
      2      -8.4835      1.00000
      3      -7.0899      1.00000
      4      -5.2416      1.00000
      5      -2.8611      1.00000
      6      -0.0952      1.00000
      7       2.9552      1.02245
      8       5.7397     -0.00000
      9       6.5913     -0.00000
     10       7.3397     -0.00000
     11       7.9422     -0.00000
     12       9.0643      0.00000
     13       9.1977      0.00000
     14       9.4132      0.00000
     15      10.7280      0.00000
     16      12.1689      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4918      1.00000
      2      -6.6175      1.00000
      3      -5.2192      1.00000
      4      -3.3598      1.00000
      5      -0.9853      1.00000
      6       1.5916      1.00000
      7       2.6042      1.00039
      8       3.5442     -0.00884
      9       4.8054     -0.00000
     10       5.0477     -0.00000
     11       6.5283     -0.00000
     12       7.5981     -0.00000
     13       8.2048     -0.00000
     14       8.6594      0.00000
     15      10.5018      0.00000
     16      10.8014      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4918      1.00000
      2      -6.6175      1.00000
      3      -5.2192      1.00000
      4      -3.3598      1.00000
      5      -0.9853      1.00000
      6       1.5916      1.00000
      7       2.6042      1.00039
      8       3.5442     -0.00884
      9       4.8054     -0.00000
     10       5.0477     -0.00000
     11       6.5283     -0.00000
     12       7.5981     -0.00000
     13       8.2048     -0.00000
     14       8.6594      0.00000
     15      10.5010      0.00000
     16      10.7967      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4918      1.00000
      2      -6.6175      1.00000
      3      -5.2192      1.00000
      4      -3.3598      1.00000
      5      -0.9853      1.00000
      6       1.5916      1.00000
      7       2.6042      1.00039
      8       3.5442     -0.00884
      9       4.8054     -0.00000
     10       5.0477     -0.00000
     11       6.5283     -0.00000
     12       7.5981     -0.00000
     13       8.2048     -0.00000
     14       8.6594      0.00000
     15      10.5011      0.00000
     16      10.7988      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8794      1.00000
      2      -3.9989      1.00000
      3      -2.6165      1.00000
      4      -1.5340      1.00000
      5      -0.9508      1.00000
      6      -0.5580      1.00000
      7       0.7975      1.00000
      8       1.9555      1.00000
      9       2.8045      1.01726
     10       4.3971     -0.00000
     11       5.0463     -0.00000
     12       7.1758     -0.00000
     13       7.4723     -0.00000
     14       9.6340      0.00000
     15      10.0140      0.00000
     16      10.3404      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8794      1.00000
      2      -3.9989      1.00000
      3      -2.6165      1.00000
      4      -1.5340      1.00000
      5      -0.9508      1.00000
      6      -0.5580      1.00000
      7       0.7975      1.00000
      8       1.9555      1.00000
      9       2.8045      1.01726
     10       4.3971     -0.00000
     11       5.0463     -0.00000
     12       7.1758     -0.00000
     13       7.4723     -0.00000
     14       9.6340      0.00000
     15      10.0133      0.00000
     16      10.3398      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8794      1.00000
      2      -3.9989      1.00000
      3      -2.6165      1.00000
      4      -1.5340      1.00000
      5      -0.9508      1.00000
      6      -0.5580      1.00000
      7       0.7975      1.00000
      8       1.9555      1.00000
      9       2.8045      1.01726
     10       4.3971     -0.00000
     11       5.0463     -0.00000
     12       7.1758     -0.00000
     13       7.4723     -0.00000
     14       9.6340      0.00000
     15      10.0135      0.00000
     16      10.3399      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7220      1.00000
      2      -8.8561      1.00000
      3      -7.4639      1.00000
      4      -5.6192      1.00000
      5      -3.2439      1.00000
      6      -0.4677      1.00000
      7       2.6037      1.00038
      8       5.5087     -0.00000
      9       6.3235     -0.00000
     10       8.6785      0.00000
     11       8.7261      0.00000
     12       9.9321      0.00000
     13       9.9999      0.00000
     14      10.4303      0.00000
     15      10.5844      0.00000
     16      11.4297      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7220      1.00000
      2      -8.8561      1.00000
      3      -7.4639      1.00000
      4      -5.6192      1.00000
      5      -3.2439      1.00000
      6      -0.4677      1.00000
      7       2.6037      1.00038
      8       5.5087     -0.00000
      9       6.3235     -0.00000
     10       8.6785      0.00000
     11       8.7261      0.00000
     12       9.9321      0.00000
     13       9.9999      0.00000
     14      10.4303      0.00000
     15      10.5844      0.00000
     16      11.4277      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7220      1.00000
      2      -8.8561      1.00000
      3      -7.4639      1.00000
      4      -5.6192      1.00000
      5      -3.2439      1.00000
      6      -0.4677      1.00000
      7       2.6037      1.00038
      8       5.5087     -0.00000
      9       6.3235     -0.00000
     10       8.6785      0.00000
     11       8.7261      0.00000
     12       9.9321      0.00000
     13       9.9999      0.00000
     14      10.4303      0.00000
     15      10.5844      0.00000
     16      11.4254      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16      10.1500      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16      10.0476      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16      10.0888      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16      10.0046      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16      10.1452      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2361      1.00000
      2      -7.3644      1.00000
      3      -5.9675      1.00000
      4      -4.1101      1.00000
      5      -1.7239      1.00000
      6       0.9998      1.00000
      7       3.8683     -0.00000
      8       5.1357     -0.00000
      9       6.0007     -0.00000
     10       6.8484     -0.00000
     11       7.2121     -0.00000
     12       7.6062     -0.00000
     13       8.2563     -0.00000
     14       8.6225      0.00000
     15       9.0579      0.00000
     16      10.1340      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91330
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7670      0.00000
     16       9.4077      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91330
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7676      0.00000
     16       9.4072      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91330
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7671      0.00000
     16       9.4083      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91330
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7670      0.00000
     16       9.4069      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91330
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7670      0.00000
     16       9.4117      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.0006      1.00000
      2      -5.1206      1.00000
      3      -3.7246      1.00000
      4      -1.8749      1.00000
      5       0.2760      1.00000
      6       0.7554      1.00000
      7       1.7370      1.00000
      8       3.0333      0.91330
      9       3.4855     -0.01965
     10       4.8309     -0.00000
     11       6.0579     -0.00000
     12       6.8123     -0.00000
     13       7.2901     -0.00000
     14       8.1572     -0.00000
     15       8.7670      0.00000
     16       9.4105      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0242      1.00000
      2      -3.0014      1.00000
      3      -2.1460      1.00000
      4      -2.1305      1.00000
      5      -1.0012      1.00000
      6      -0.6098      1.00000
      7       0.9219      1.00000
      8       1.6567      1.00000
      9       3.5629     -0.00649
     10       3.6990     -0.00037
     11       5.7812     -0.00000
     12       6.2195     -0.00000
     13       6.8388     -0.00000
     14       7.6590     -0.00000
     15       8.7515      0.00000
     16       8.8895      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0242      1.00000
      2      -3.0014      1.00000
      3      -2.1460      1.00000
      4      -2.1305      1.00000
      5      -1.0012      1.00000
      6      -0.6098      1.00000
      7       0.9219      1.00000
      8       1.6567      1.00000
      9       3.5629     -0.00649
     10       3.6990     -0.00037
     11       5.7812     -0.00000
     12       6.2195     -0.00000
     13       6.8388     -0.00000
     14       7.6590     -0.00000
     15       8.7515      0.00000
     16       8.8880      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0242      1.00000
      2      -3.0014      1.00000
      3      -2.1460      1.00000
      4      -2.1305      1.00000
      5      -1.0012      1.00000
      6      -0.6098      1.00000
      7       0.9219      1.00000
      8       1.6567      1.00000
      9       3.5629     -0.00649
     10       3.6990     -0.00037
     11       5.7812     -0.00000
     12       6.2195     -0.00000
     13       6.8388     -0.00000
     14       7.6590     -0.00000
     15       8.7525      0.00000
     16       8.8914      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3744      1.00000
      2      -5.4945      1.00000
      3      -4.0970      1.00000
      4      -2.2364      1.00000
      5       0.0990      1.00000
      6       2.5378      1.00007
      7       3.5000     -0.01658
      8       3.8009     -0.00002
      9       4.5426     -0.00000
     10       4.6060     -0.00000
     11       5.5820     -0.00000
     12       5.9191     -0.00000
     13       6.3666     -0.00000
     14       7.3478     -0.00000
     15       8.0092     -0.00000
     16       8.7292      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3744      1.00000
      2      -5.4945      1.00000
      3      -4.0970      1.00000
      4      -2.2364      1.00000
      5       0.0990      1.00000
      6       2.5378      1.00007
      7       3.5000     -0.01658
      8       3.8009     -0.00002
      9       4.5426     -0.00000
     10       4.6060     -0.00000
     11       5.5820     -0.00000
     12       5.9191     -0.00000
     13       6.3666     -0.00000
     14       7.3478     -0.00000
     15       8.0092     -0.00000
     16       8.7308      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3744      1.00000
      2      -5.4945      1.00000
      3      -4.0970      1.00000
      4      -2.2364      1.00000
      5       0.0990      1.00000
      6       2.5378      1.00007
      7       3.5000     -0.01658
      8       3.8009     -0.00002
      9       4.5426     -0.00000
     10       4.6060     -0.00000
     11       5.5820     -0.00000
     12       5.9191     -0.00000
     13       6.3666     -0.00000
     14       7.3478     -0.00000
     15       8.0092     -0.00000
     16       8.7291      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00997
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2847     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2537     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2540     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00997
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2544     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00997
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2543     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7605      1.00000
      2      -2.8752      1.00000
      3      -1.5058      1.00000
      4      -0.4306      1.00000
      5       0.1411      1.00000
      6       0.5308      1.00000
      7       1.8601      1.00000
      8       2.5867      1.00025
      9       2.9933      0.98638
     10       3.5364     -0.00996
     11       4.1853     -0.00000
     12       5.3200     -0.00000
     13       5.5921     -0.00000
     14       6.3793     -0.00000
     15       7.0911     -0.00000
     16       8.2539     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8265      1.00000
      2      -0.8056      1.00000
      3      -0.7566      1.00000
      4       0.0463      1.00000
      5       0.0670      1.00000
      6       0.0992      1.00000
      7       1.0984      1.00000
      8       1.1387      1.00000
      9       1.8146      1.00000
     10       2.7021      1.00340
     11       4.1011     -0.00000
     12       4.1186     -0.00000
     13       5.9171     -0.00000
     14       5.9743     -0.00000
     15       5.9770     -0.00000
     16       8.0183     -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  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.765  23.492  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.091 -62.005  -0.000  -0.055  -0.000   0.000  -0.027   0.000
-62.005  33.118   0.000   0.020  -0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.055   0.020   0.000   1.721   0.000  -0.000  -0.264  -0.000
 -0.000  -0.000  -0.000   0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
 -0.027   0.016  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.7329: real time    124.5889
    FORNL :  cpu time      0.4249: real time      0.4296
    FORCOR:  cpu time      1.9715: real time      1.9817
    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
 -----------------------------------------------------------------------------------------------
   -.416E-05 -.489E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   0.419E-05 0.636E-05 -.131E+01
   0.610E-06 -.486E-06 0.896E+02   -.328E-14 0.212E-14 -.896E+02   -.908E-06 -.263E-05 0.100E+00
   -.314E-05 0.105E-04 -.187E+01   -.127E-12 -.762E-13 0.167E+01   0.536E-05 -.107E-04 0.222E+00
   -.665E-06 -.641E-05 -.907E+02   0.115E-12 0.765E-13 0.907E+02   0.155E-06 0.399E-05 0.319E-01
   0.216E-05 -.309E-05 -.178E+03   -.382E-13 -.270E-13 0.177E+03   -.260E-05 0.218E-05 0.954E+00
 -----------------------------------------------------------------------------------------------
   -.720E-05 -.541E-05 -.351E-02   -.971E-14 0.313E-14 -.284E-13   0.620E-05 -.827E-06 -.700E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000002     -0.133923
      0.00000      0.00000      2.33311        -0.000001     -0.000002      0.096277
      1.42873      0.82488      4.66621         0.000002      0.000001      0.020199
      2.85746      1.64976      7.03844         0.000000     -0.000001     -0.003758
      0.00000      0.00000      9.44087        -0.000001      0.000000      0.021206
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000006     -0.009943


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80664835 eV

  energy  without entropy=      -13.81425138  energy(sigma->0) =      -13.80918270
 
 d Force =-0.7367397E-04[-0.951E-04,-0.522E-04]  d Energy =-0.5765729E-04-0.160E-04
 d Force =-0.9878516E+00[-0.988E+00,-0.987E+00]  d Ewald  =-0.9878516E+00 0.144E-07


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


    POTLOK:  cpu time      1.9703: real time      1.9811


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.224E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.9287
 eigenvalue spectrum of G is  5.9287


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


    WAVPRE:  cpu time      0.0060: real time      0.0656
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0480: real time      0.0482
    POTLOK:  cpu time      1.9700: real time      1.9810
    EDDIAG:  cpu time    176.1811: real time    177.5959
    CHARGE:  cpu time      0.1722: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   2639.1557: real time   2661.0799


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


    POTLOK:  cpu time      0.7255: real time      0.7310
    SETDIJ:  cpu time      1.2256: real time      1.2305
    TRIAL :  cpu time    177.9372: real time    179.4186
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1723: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    180.0679: real time    181.5621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1534164E-02  (-0.2449238E-02)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0014581 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -680.37017542
  -exchange      EXHF   =        33.16933871
  -V(xc)+E(xc)   XCENC  =       -83.58315602
  PAW double counting   =    101090.63957561  -100989.67774490
  entropy T*S    EENTRO =         0.00757115
  eigenvalues    EBANDS =       -34.45572138
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80510910 eV

  energy without entropy =      -13.81268025  energy(sigma->0) =      -13.80763282
  exchange ACFDT corr.  =         0.00045738  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7301
    SETDIJ:  cpu time      1.2303: real time      1.2355
    TRIAL :  cpu time    177.8354: real time    179.3191
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1725: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.9653: real time    181.4613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8631787E-04  (-0.3156056E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0014570 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.99836520
  -exchange      EXHF   =        33.16739978
  -V(xc)+E(xc)   XCENC  =       -83.58389286
  PAW double counting   =    101087.13427650  -100986.17242630
  entropy T*S    EENTRO =         0.00758940
  eigenvalues    EBANDS =       -34.82491247
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80519542 eV

  energy without entropy =      -13.81278482  energy(sigma->0) =      -13.80772522
  exchange ACFDT corr.  =         0.00046456  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7299
    SETDIJ:  cpu time      1.2248: real time      1.2299
    TRIAL :  cpu time    177.6030: real time    179.0805
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1726: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    179.7276: real time    181.2173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8121496E-03  (-0.1117755E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0014614 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.77714736
  -exchange      EXHF   =        33.16532690
  -V(xc)+E(xc)   XCENC  =       -83.58458965
  PAW double counting   =    101083.02773139  -100982.06584451
  entropy T*S    EENTRO =         0.00762129
  eigenvalues    EBANDS =       -35.04422771
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80600757 eV

  energy without entropy =      -13.81362886  energy(sigma->0) =      -13.80854800
  exchange ACFDT corr.  =         0.00044096  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7298
    SETDIJ:  cpu time      1.2322: real time      1.2374
    TRIAL :  cpu time    177.2645: real time    178.7479
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1724: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    179.3960: real time    180.8916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5196865E-03  (-0.1118131E-03)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0014683 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.82681839
  -exchange      EXHF   =        33.16489787
  -V(xc)+E(xc)   XCENC  =       -83.58478517
  PAW double counting   =    101086.15605685  -100985.19425766
  entropy T*S    EENTRO =         0.00765070
  eigenvalues    EBANDS =       -34.99439602
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80652725 eV

  energy without entropy =      -13.81417795  energy(sigma->0) =      -13.80907749
  exchange ACFDT corr.  =         0.00046087  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2261: real time      1.2312
    TRIAL :  cpu time    177.5531: real time    179.0401
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.6786: real time    181.1778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7111879E-04  (-0.2161238E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0014738 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.91998295
  -exchange      EXHF   =        33.16510297
  -V(xc)+E(xc)   XCENC  =       -83.58473665
  PAW double counting   =    101088.28082728  -100987.31916302
  entropy T*S    EENTRO =         0.00765781
  eigenvalues    EBANDS =       -34.90145069
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80659837 eV

  energy without entropy =      -13.81425618  energy(sigma->0) =      -13.80915098
  exchange ACFDT corr.  =         0.00047672  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2294: real time      1.2345
    TRIAL :  cpu time    177.5497: real time    179.0198
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1725: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    179.6779: real time    181.1603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1981668E-04  (-0.2244506E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0014766 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.92962747
  -exchange      EXHF   =        33.16531820
  -V(xc)+E(xc)   XCENC  =       -83.58466103
  PAW double counting   =    101089.14070670  -100988.17904728
  entropy T*S    EENTRO =         0.00764638
  eigenvalues    EBANDS =       -34.89211910
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80661819 eV

  energy without entropy =      -13.81426457  energy(sigma->0) =      -13.80916698
  exchange ACFDT corr.  =         0.00047964  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2382: real time      1.2433
    TRIAL :  cpu time    177.1106: real time    178.5921
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1715: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time    179.2466: real time    180.7404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5917127E-04  (-0.6554271E-04)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0014769 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.90722870
  -exchange      EXHF   =        33.16558666
  -V(xc)+E(xc)   XCENC  =       -83.58458206
  PAW double counting   =    101092.87106167  -100991.90942476
  entropy T*S    EENTRO =         0.00764674
  eigenvalues    EBANDS =       -34.91489053
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80667736 eV

  energy without entropy =      -13.81432410  energy(sigma->0) =      -13.80922628
  exchange ACFDT corr.  =         0.00047613  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7244: real time      0.7299
    SETDIJ:  cpu time      1.2401: real time      1.2451
    TRIAL :  cpu time    177.5491: real time    179.0170
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1727: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time    179.6896: real time    181.1694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3320118E-04  (-0.9878901E-05)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0014757 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.91067091
  -exchange      EXHF   =        33.16572960
  -V(xc)+E(xc)   XCENC  =       -83.58452539
  PAW double counting   =    101098.14864660  -100997.18700917
  entropy T*S    EENTRO =         0.00765178
  eigenvalues    EBANDS =       -34.91168200
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80671056 eV

  energy without entropy =      -13.81436234  energy(sigma->0) =      -13.80926116
  exchange ACFDT corr.  =         0.00047564  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7248: real time      0.7304
    SETDIJ:  cpu time      1.2342: real time      1.2394
    TRIAL :  cpu time    177.4841: real time    178.9588
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1720: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    179.6180: real time    181.1050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6240574E-05  (-0.2110606E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014736 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.93484536
  -exchange      EXHF   =        33.16581712
  -V(xc)+E(xc)   XCENC  =       -83.58449356
  PAW double counting   =    101104.65130084  -101003.68966258
  entropy T*S    EENTRO =         0.00765366
  eigenvalues    EBANDS =       -34.88763903
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80671680 eV

  energy without entropy =      -13.81437046  energy(sigma->0) =      -13.80926802
  exchange ACFDT corr.  =         0.00047778  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7296
    SETDIJ:  cpu time      1.2288: real time      1.2339
    TRIAL :  cpu time    177.1853: real time    178.6662
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1730: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time    179.3138: real time    180.8067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4112895E-05  (-0.1824076E-04)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014711 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.94322856
  -exchange      EXHF   =        33.16580801
  -V(xc)+E(xc)   XCENC  =       -83.58450175
  PAW double counting   =    101110.82846336  -101009.86680082
  entropy T*S    EENTRO =         0.00765420
  eigenvalues    EBANDS =       -34.87926879
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80672092 eV

  energy without entropy =      -13.81437512  energy(sigma->0) =      -13.80927232
  exchange ACFDT corr.  =         0.00047892  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7297
    SETDIJ:  cpu time      1.2417: real time      1.2468
    TRIAL :  cpu time    177.2467: real time    178.7422
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    176.3145: real time    177.7521
    CHARGE:  cpu time      0.1717: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    355.7012: real time    358.6468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6243121E-05  (-0.5130028E-05)
 number of electron      15.0000000 magnetization       0.0000004
 augmentation part       -0.0014690 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.88376973
  -Hartree energ DENC   =      -679.92900630
  -exchange      EXHF   =        33.16563134
  -V(xc)+E(xc)   XCENC  =       -83.58453950
  PAW double counting   =    101115.72076689  -101014.75911526
  entropy T*S    EENTRO =         0.00765301
  eigenvalues    EBANDS =       -34.89333460
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80672716 eV

  energy without entropy =      -13.81438017  energy(sigma->0) =      -13.80927816
  exchange ACFDT corr.  =         0.00047850  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1095


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8306       2 -69.8321       3 -69.7579       4 -69.8887       5 -69.8509
 
 
 
 E-fermi :   3.1541     XC(G=0):  -5.1340     alpha+bet : -8.9779

 Fermi energy:         3.1540857632

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8288      1.00000
      2      -9.9640      1.00000
      3      -8.5797      1.00000
      4      -6.7515      1.00000
      5      -4.4005      1.00000
      6      -1.5951      1.00000
      7       1.4769      1.00000
      8       4.5558     -0.00000
      9       5.3986     -0.00000
     10       7.9146     -0.00000
     11       7.9440     -0.00000
     12      11.8840      0.00000
     13      12.1410      0.00000
     14      16.1150      0.00000
     15      16.1291      0.00000
     16      16.1336      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -9.5918      1.00000
      3      -8.2060      1.00000
      4      -6.3740      1.00000
      5      -4.0157      1.00000
      6      -1.2189      1.00000
      7       1.8565      1.00000
      8       4.8798     -0.00000
      9       5.7083     -0.00000
     10       8.2095     -0.00000
     11       8.2363     -0.00000
     12      11.8840      0.00000
     13      12.1678      0.00000
     14      12.2650      0.00000
     15      12.9047      0.00000
     16      13.7611      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -9.5918      1.00000
      3      -8.2060      1.00000
      4      -6.3740      1.00000
      5      -4.0157      1.00000
      6      -1.2189      1.00000
      7       1.8565      1.00000
      8       4.8798     -0.00000
      9       5.7083     -0.00000
     10       8.2095     -0.00000
     11       8.2363     -0.00000
     12      11.8840      0.00000
     13      12.1678      0.00000
     14      12.2650      0.00000
     15      12.9047      0.00000
     16      13.7884      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -9.5918      1.00000
      3      -8.2060      1.00000
      4      -6.3740      1.00000
      5      -4.0157      1.00000
      6      -1.2189      1.00000
      7       1.8565      1.00000
      8       4.8798     -0.00000
      9       5.7083     -0.00000
     10       8.2095     -0.00000
     11       8.2363     -0.00000
     12      11.8840      0.00000
     13      12.1678      0.00000
     14      12.2650      0.00000
     15      12.9047      0.00000
     16      13.7372      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -8.4744      1.00000
      3      -7.0844      1.00000
      4      -5.2411      1.00000
      5      -2.8650      1.00000
      6      -0.0956      1.00000
      7       2.9498      1.02719
      8       5.7345     -0.00000
      9       6.5881     -0.00000
     10       7.3429     -0.00000
     11       7.9505     -0.00000
     12       9.0633      0.00000
     13       9.2005      0.00000
     14       9.4106      0.00000
     15      10.7289      0.00000
     16      12.1695      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -8.4744      1.00000
      3      -7.0844      1.00000
      4      -5.2411      1.00000
      5      -2.8650      1.00000
      6      -0.0956      1.00000
      7       2.9498      1.02719
      8       5.7345     -0.00000
      9       6.5881     -0.00000
     10       7.3429     -0.00000
     11       7.9505     -0.00000
     12       9.0633      0.00000
     13       9.2005      0.00000
     14       9.4106      0.00000
     15      10.7289      0.00000
     16      12.1383      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -8.4744      1.00000
      3      -7.0844      1.00000
      4      -5.2411      1.00000
      5      -2.8650      1.00000
      6      -0.0956      1.00000
      7       2.9498      1.02719
      8       5.7345     -0.00000
      9       6.5881     -0.00000
     10       7.3429     -0.00000
     11       7.9505     -0.00000
     12       9.0633      0.00000
     13       9.2005      0.00000
     14       9.4106      0.00000
     15      10.7289      0.00000
     16      12.1370      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4854      1.00000
      2      -6.6082      1.00000
      3      -5.2135      1.00000
      4      -3.3591      1.00000
      5      -0.9889      1.00000
      6       1.5927      1.00000
      7       2.6093      1.00041
      8       3.5520     -0.00830
      9       4.8094     -0.00000
     10       5.0443     -0.00000
     11       6.5291     -0.00000
     12       7.5917     -0.00000
     13       8.2011     -0.00000
     14       8.6561      0.00000
     15      10.4985      0.00000
     16      10.7920      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4854      1.00000
      2      -6.6082      1.00000
      3      -5.2135      1.00000
      4      -3.3591      1.00000
      5      -0.9889      1.00000
      6       1.5927      1.00000
      7       2.6093      1.00041
      8       3.5520     -0.00830
      9       4.8095     -0.00000
     10       5.0443     -0.00000
     11       6.5291     -0.00000
     12       7.5917     -0.00000
     13       8.2011     -0.00000
     14       8.6561      0.00000
     15      10.4984      0.00000
     16      10.7901      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4854      1.00000
      2      -6.6082      1.00000
      3      -5.2135      1.00000
      4      -3.3591      1.00000
      5      -0.9889      1.00000
      6       1.5927      1.00000
      7       2.6093      1.00041
      8       3.5520     -0.00830
      9       4.8095     -0.00000
     10       5.0443     -0.00000
     11       6.5291     -0.00000
     12       7.5917     -0.00000
     13       8.2011     -0.00000
     14       8.6561      0.00000
     15      10.4991      0.00000
     16      10.7991      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8730      1.00000
      2      -3.9894      1.00000
      3      -2.6105      1.00000
      4      -1.5279      1.00000
      5      -0.9460      1.00000
      6      -0.5516      1.00000
      7       0.8017      1.00000
      8       1.9528      1.00000
      9       2.8050      1.01653
     10       4.3969     -0.00000
     11       5.0426     -0.00000
     12       7.1714     -0.00000
     13       7.4709     -0.00000
     14       9.6277      0.00000
     15      10.0115      0.00000
     16      10.3363      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8730      1.00000
      2      -3.9894      1.00000
      3      -2.6105      1.00000
      4      -1.5279      1.00000
      5      -0.9460      1.00000
      6      -0.5516      1.00000
      7       0.8017      1.00000
      8       1.9528      1.00000
      9       2.8050      1.01653
     10       4.3969     -0.00000
     11       5.0426     -0.00000
     12       7.1714     -0.00000
     13       7.4709     -0.00000
     14       9.6276      0.00000
     15      10.0115      0.00000
     16      10.3362      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8730      1.00000
      2      -3.9894      1.00000
      3      -2.6105      1.00000
      4      -1.5279      1.00000
      5      -0.9460      1.00000
      6      -0.5516      1.00000
      7       0.8017      1.00000
      8       1.9528      1.00000
      9       2.8050      1.01653
     10       4.3969     -0.00000
     11       5.0426     -0.00000
     12       7.1714     -0.00000
     13       7.4709     -0.00000
     14       9.6276      0.00000
     15      10.0113      0.00000
     16      10.3373      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7156      1.00000
      2      -8.8470      1.00000
      3      -7.4584      1.00000
      4      -5.6187      1.00000
      5      -3.2478      1.00000
      6      -0.4681      1.00000
      7       2.5980      1.00030
      8       5.5021     -0.00000
      9       6.3198     -0.00000
     10       8.6755      0.00000
     11       8.7255      0.00000
     12       9.9364      0.00000
     13      10.0031      0.00000
     14      10.4395      0.00000
     15      10.5921      0.00000
     16      11.4320      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7156      1.00000
      2      -8.8470      1.00000
      3      -7.4584      1.00000
      4      -5.6187      1.00000
      5      -3.2478      1.00000
      6      -0.4681      1.00000
      7       2.5980      1.00030
      8       5.5021     -0.00000
      9       6.3198     -0.00000
     10       8.6755      0.00000
     11       8.7255      0.00000
     12       9.9364      0.00000
     13      10.0031      0.00000
     14      10.4394      0.00000
     15      10.5921      0.00000
     16      11.4318      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7156      1.00000
      2      -8.8470      1.00000
      3      -7.4584      1.00000
      4      -5.6187      1.00000
      5      -3.2478      1.00000
      6      -0.4681      1.00000
      7       2.5980      1.00030
      8       5.5021     -0.00000
      9       6.3198     -0.00000
     10       8.6755      0.00000
     11       8.7255      0.00000
     12       9.9364      0.00000
     13      10.0031      0.00000
     14      10.4395      0.00000
     15      10.5921      0.00000
     16      11.4664      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16      10.1439      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16       9.9867      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16       9.9740      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16      10.0299      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16       9.9899      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16       9.9881      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91258
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4042      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91258
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4038      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91257
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4060      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91258
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4085      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91257
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7639      0.00000
     16       9.4054      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91258
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4084      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9949      1.00000
      3      -2.1367      1.00000
      4      -2.1207      1.00000
      5      -0.9945      1.00000
      6      -0.6043      1.00000
      7       0.9228      1.00000
      8       1.6570      1.00000
      9       3.5598     -0.00725
     10       3.6953     -0.00043
     11       5.7829     -0.00000
     12       6.2192     -0.00000
     13       6.8429     -0.00000
     14       7.6656     -0.00000
     15       8.7459      0.00000
     16       8.8924      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9949      1.00000
      3      -2.1367      1.00000
      4      -2.1207      1.00000
      5      -0.9945      1.00000
      6      -0.6043      1.00000
      7       0.9228      1.00000
      8       1.6570      1.00000
      9       3.5598     -0.00725
     10       3.6953     -0.00043
     11       5.7829     -0.00000
     12       6.2192     -0.00000
     13       6.8429     -0.00000
     14       7.6656     -0.00000
     15       8.7459      0.00000
     16       8.8924      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9949      1.00000
      3      -2.1367      1.00000
      4      -2.1207      1.00000
      5      -0.9945      1.00000
      6      -0.6043      1.00000
      7       0.9228      1.00000
      8       1.6570      1.00000
      9       3.5598     -0.00725
     10       3.6953     -0.00043
     11       5.7829     -0.00000
     12       6.2192     -0.00000
     13       6.8429     -0.00000
     14       7.6656     -0.00000
     15       8.7459      0.00000
     16       8.8932      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3680      1.00000
      2      -5.4852      1.00000
      3      -4.0912      1.00000
      4      -2.2356      1.00000
      5       0.0957      1.00000
      6       2.5398      1.00006
      7       3.5060     -0.01597
      8       3.8058     -0.00002
      9       4.5505     -0.00000
     10       4.6140     -0.00000
     11       5.5884     -0.00000
     12       5.9220     -0.00000
     13       6.3635     -0.00000
     14       7.3484     -0.00000
     15       8.0089     -0.00000
     16       8.7223      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3680      1.00000
      2      -5.4852      1.00000
      3      -4.0912      1.00000
      4      -2.2356      1.00000
      5       0.0957      1.00000
      6       2.5398      1.00006
      7       3.5060     -0.01597
      8       3.8058     -0.00002
      9       4.5505     -0.00000
     10       4.6140     -0.00000
     11       5.5884     -0.00000
     12       5.9220     -0.00000
     13       6.3635     -0.00000
     14       7.3484     -0.00000
     15       8.0089     -0.00000
     16       8.7832      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3680      1.00000
      2      -5.4852      1.00000
      3      -4.0912      1.00000
      4      -2.2357      1.00000
      5       0.0957      1.00000
      6       2.5398      1.00006
      7       3.5060     -0.01597
      8       3.8058     -0.00002
      9       4.5505     -0.00000
     10       4.6140     -0.00000
     11       5.5884     -0.00000
     12       5.9220     -0.00000
     13       6.3635     -0.00000
     14       7.3484     -0.00000
     15       8.0089     -0.00000
     16       8.7296      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2503     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2545     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2496     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2493     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2497     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2494     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8214      1.00000
      2      -0.7976      1.00000
      3      -0.7506      1.00000
      4       0.0558      1.00000
      5       0.0743      1.00000
      6       0.1116      1.00000
      7       1.1025      1.00000
      8       1.1494      1.00000
      9       1.8185      1.00000
     10       2.7032      1.00321
     11       4.1036     -0.00000
     12       4.1159     -0.00000
     13       5.9118     -0.00000
     14       5.9720     -0.00000
     15       5.9729     -0.00000
     16       8.0299     -0.00000
 Fermi energy:         3.1540857632

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8288      1.00000
      2      -9.9640      1.00000
      3      -8.5797      1.00000
      4      -6.7515      1.00000
      5      -4.4005      1.00000
      6      -1.5951      1.00000
      7       1.4769      1.00000
      8       4.5558     -0.00000
      9       5.3986     -0.00000
     10       7.9146     -0.00000
     11       7.9440     -0.00000
     12      11.8840      0.00000
     13      12.1410      0.00000
     14      16.1119      0.00000
     15      16.1252      0.00000
     16      16.2816      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -9.5918      1.00000
      3      -8.2060      1.00000
      4      -6.3740      1.00000
      5      -4.0157      1.00000
      6      -1.2189      1.00000
      7       1.8565      1.00000
      8       4.8798     -0.00000
      9       5.7083     -0.00000
     10       8.2095     -0.00000
     11       8.2363     -0.00000
     12      11.8840      0.00000
     13      12.1678      0.00000
     14      12.2650      0.00000
     15      12.9047      0.00000
     16      13.7371      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -9.5918      1.00000
      3      -8.2060      1.00000
      4      -6.3740      1.00000
      5      -4.0157      1.00000
      6      -1.2189      1.00000
      7       1.8565      1.00000
      8       4.8798     -0.00000
      9       5.7083     -0.00000
     10       8.2095     -0.00000
     11       8.2363     -0.00000
     12      11.8840      0.00000
     13      12.1678      0.00000
     14      12.2650      0.00000
     15      12.9047      0.00000
     16      13.7403      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.4578      1.00000
      2      -9.5918      1.00000
      3      -8.2060      1.00000
      4      -6.3740      1.00000
      5      -4.0157      1.00000
      6      -1.2189      1.00000
      7       1.8565      1.00000
      8       4.8798     -0.00000
      9       5.7083     -0.00000
     10       8.2095     -0.00000
     11       8.2363     -0.00000
     12      11.8840      0.00000
     13      12.1678      0.00000
     14      12.2650      0.00000
     15      12.9047      0.00000
     16      13.7403      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -8.4744      1.00000
      3      -7.0844      1.00000
      4      -5.2411      1.00000
      5      -2.8650      1.00000
      6      -0.0956      1.00000
      7       2.9498      1.02719
      8       5.7345     -0.00000
      9       6.5881     -0.00000
     10       7.3429     -0.00000
     11       7.9505     -0.00000
     12       9.0633      0.00000
     13       9.2005      0.00000
     14       9.4106      0.00000
     15      10.7289      0.00000
     16      12.1380      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -8.4744      1.00000
      3      -7.0844      1.00000
      4      -5.2411      1.00000
      5      -2.8650      1.00000
      6      -0.0956      1.00000
      7       2.9498      1.02719
      8       5.7345     -0.00000
      9       6.5881     -0.00000
     10       7.3429     -0.00000
     11       7.9505     -0.00000
     12       9.0633      0.00000
     13       9.2005      0.00000
     14       9.4106      0.00000
     15      10.7289      0.00000
     16      12.1378      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.3444      1.00000
      2      -8.4744      1.00000
      3      -7.0844      1.00000
      4      -5.2411      1.00000
      5      -2.8650      1.00000
      6      -0.0956      1.00000
      7       2.9498      1.02719
      8       5.7345     -0.00000
      9       6.5881     -0.00000
     10       7.3429     -0.00000
     11       7.9505     -0.00000
     12       9.0633      0.00000
     13       9.2005      0.00000
     14       9.4106      0.00000
     15      10.7289      0.00000
     16      12.1669      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4854      1.00000
      2      -6.6082      1.00000
      3      -5.2135      1.00000
      4      -3.3591      1.00000
      5      -0.9889      1.00000
      6       1.5927      1.00000
      7       2.6093      1.00041
      8       3.5520     -0.00830
      9       4.8095     -0.00000
     10       5.0443     -0.00000
     11       6.5291     -0.00000
     12       7.5917     -0.00000
     13       8.2011     -0.00000
     14       8.6561      0.00000
     15      10.4993      0.00000
     16      10.7966      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4854      1.00000
      2      -6.6082      1.00000
      3      -5.2135      1.00000
      4      -3.3591      1.00000
      5      -0.9889      1.00000
      6       1.5927      1.00000
      7       2.6093      1.00041
      8       3.5520     -0.00830
      9       4.8094     -0.00000
     10       5.0443     -0.00000
     11       6.5291     -0.00000
     12       7.5917     -0.00000
     13       8.2011     -0.00000
     14       8.6561      0.00000
     15      10.4986      0.00000
     16      10.7927      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4854      1.00000
      2      -6.6082      1.00000
      3      -5.2135      1.00000
      4      -3.3591      1.00000
      5      -0.9889      1.00000
      6       1.5927      1.00000
      7       2.6093      1.00041
      8       3.5520     -0.00830
      9       4.8095     -0.00000
     10       5.0443     -0.00000
     11       6.5291     -0.00000
     12       7.5917     -0.00000
     13       8.2011     -0.00000
     14       8.6561      0.00000
     15      10.4986      0.00000
     16      10.7946      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.8730      1.00000
      2      -3.9894      1.00000
      3      -2.6105      1.00000
      4      -1.5279      1.00000
      5      -0.9460      1.00000
      6      -0.5516      1.00000
      7       0.8017      1.00000
      8       1.9528      1.00000
      9       2.8050      1.01653
     10       4.3969     -0.00000
     11       5.0426     -0.00000
     12       7.1714     -0.00000
     13       7.4709     -0.00000
     14       9.6276      0.00000
     15      10.0121      0.00000
     16      10.3372      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8730      1.00000
      2      -3.9894      1.00000
      3      -2.6105      1.00000
      4      -1.5279      1.00000
      5      -0.9460      1.00000
      6      -0.5516      1.00000
      7       0.8017      1.00000
      8       1.9528      1.00000
      9       2.8050      1.01653
     10       4.3969     -0.00000
     11       5.0426     -0.00000
     12       7.1714     -0.00000
     13       7.4709     -0.00000
     14       9.6277      0.00000
     15      10.0116      0.00000
     16      10.3362      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.8730      1.00000
      2      -3.9894      1.00000
      3      -2.6105      1.00000
      4      -1.5279      1.00000
      5      -0.9460      1.00000
      6      -0.5516      1.00000
      7       0.8017      1.00000
      8       1.9528      1.00000
      9       2.8050      1.01653
     10       4.3969     -0.00000
     11       5.0426     -0.00000
     12       7.1714     -0.00000
     13       7.4709     -0.00000
     14       9.6276      0.00000
     15      10.0118      0.00000
     16      10.3364      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7156      1.00000
      2      -8.8470      1.00000
      3      -7.4584      1.00000
      4      -5.6187      1.00000
      5      -3.2478      1.00000
      6      -0.4681      1.00000
      7       2.5980      1.00030
      8       5.5021     -0.00000
      9       6.3198     -0.00000
     10       8.6755      0.00000
     11       8.7255      0.00000
     12       9.9364      0.00000
     13      10.0031      0.00000
     14      10.4394      0.00000
     15      10.5921      0.00000
     16      11.4340      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.7156      1.00000
      2      -8.8470      1.00000
      3      -7.4584      1.00000
      4      -5.6187      1.00000
      5      -3.2478      1.00000
      6      -0.4681      1.00000
      7       2.5980      1.00030
      8       5.5021     -0.00000
      9       6.3198     -0.00000
     10       8.6755      0.00000
     11       8.7255      0.00000
     12       9.9364      0.00000
     13      10.0031      0.00000
     14      10.4395      0.00000
     15      10.5921      0.00000
     16      11.4330      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -9.7156      1.00000
      2      -8.8470      1.00000
      3      -7.4584      1.00000
      4      -5.6187      1.00000
      5      -3.2478      1.00000
      6      -0.4681      1.00000
      7       2.5980      1.00030
      8       5.5021     -0.00000
      9       6.3198     -0.00000
     10       8.6755      0.00000
     11       8.7255      0.00000
     12       9.9364      0.00000
     13      10.0031      0.00000
     14      10.4395      0.00000
     15      10.5921      0.00000
     16      11.4315      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16      10.1461      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16      10.0355      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16      10.0779      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16       9.9949      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16      10.1408      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.2297      1.00000
      2      -7.3553      1.00000
      3      -5.9619      1.00000
      4      -4.1095      1.00000
      5      -1.7277      1.00000
      6       0.9996      1.00000
      7       3.8651     -0.00000
      8       5.1395     -0.00000
      9       6.0087     -0.00000
     10       6.8449     -0.00000
     11       7.2163     -0.00000
     12       7.6033     -0.00000
     13       8.2593     -0.00000
     14       8.6282      0.00000
     15       9.0627      0.00000
     16      10.1288      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91257
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4035      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91258
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7638      0.00000
     16       9.4049      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91257
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4041      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91257
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4031      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91257
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4071      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.9942      1.00000
      2      -5.1112      1.00000
      3      -3.7188      1.00000
      4      -1.8740      1.00000
      5       0.2753      1.00000
      6       0.7611      1.00000
      7       1.7438      1.00000
      8       3.0374      0.91257
      9       3.4868     -0.02016
     10       4.8318     -0.00000
     11       6.0552     -0.00000
     12       6.8116     -0.00000
     13       7.2929     -0.00000
     14       8.1624     -0.00000
     15       8.7636      0.00000
     16       9.4060      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9949      1.00000
      3      -2.1367      1.00000
      4      -2.1207      1.00000
      5      -0.9945      1.00000
      6      -0.6043      1.00000
      7       0.9228      1.00000
      8       1.6570      1.00000
      9       3.5598     -0.00725
     10       3.6953     -0.00043
     11       5.7829     -0.00000
     12       6.2192     -0.00000
     13       6.8429     -0.00000
     14       7.6656     -0.00000
     15       8.7459      0.00000
     16       8.8934      0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9949      1.00000
      3      -2.1367      1.00000
      4      -2.1207      1.00000
      5      -0.9945      1.00000
      6      -0.6043      1.00000
      7       0.9228      1.00000
      8       1.6570      1.00000
      9       3.5598     -0.00725
     10       3.6953     -0.00043
     11       5.7829     -0.00000
     12       6.2192     -0.00000
     13       6.8429     -0.00000
     14       7.6656     -0.00000
     15       8.7459      0.00000
     16       8.8924      0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.0180      1.00000
      2      -2.9949      1.00000
      3      -2.1367      1.00000
      4      -2.1207      1.00000
      5      -0.9945      1.00000
      6      -0.6043      1.00000
      7       0.9228      1.00000
      8       1.6570      1.00000
      9       3.5598     -0.00725
     10       3.6953     -0.00043
     11       5.7829     -0.00000
     12       6.2192     -0.00000
     13       6.8429     -0.00000
     14       7.6656     -0.00000
     15       8.7465      0.00000
     16       8.8947      0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3680      1.00000
      2      -5.4852      1.00000
      3      -4.0912      1.00000
      4      -2.2356      1.00000
      5       0.0957      1.00000
      6       2.5398      1.00006
      7       3.5060     -0.01597
      8       3.8058     -0.00002
      9       4.5505     -0.00000
     10       4.6140     -0.00000
     11       5.5884     -0.00000
     12       5.9220     -0.00000
     13       6.3635     -0.00000
     14       7.3484     -0.00000
     15       8.0089     -0.00000
     16       8.7225      0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.3680      1.00000
      2      -5.4852      1.00000
      3      -4.0912      1.00000
      4      -2.2356      1.00000
      5       0.0957      1.00000
      6       2.5398      1.00006
      7       3.5060     -0.01597
      8       3.8058     -0.00002
      9       4.5505     -0.00000
     10       4.6140     -0.00000
     11       5.5884     -0.00000
     12       5.9220     -0.00000
     13       6.3635     -0.00000
     14       7.3484     -0.00000
     15       8.0089     -0.00000
     16       8.7233      0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.3680      1.00000
      2      -5.4852      1.00000
      3      -4.0912      1.00000
      4      -2.2357      1.00000
      5       0.0957      1.00000
      6       2.5398      1.00006
      7       3.5060     -0.01597
      8       3.8058     -0.00002
      9       4.5505     -0.00000
     10       4.6140     -0.00000
     11       5.5884     -0.00000
     12       5.9220     -0.00000
     13       6.3635     -0.00000
     14       7.3484     -0.00000
     15       8.0089     -0.00000
     16       8.7224      0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2699     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2492     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2494     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2497     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2497     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7541      1.00000
      2      -2.8655      1.00000
      3      -1.4998      1.00000
      4      -0.4245      1.00000
      5       0.1460      1.00000
      6       0.5376      1.00000
      7       1.8643      1.00000
      8       2.5894      1.00024
      9       2.9973      0.98541
     10       3.5415     -0.00986
     11       4.1877     -0.00000
     12       5.3230     -0.00000
     13       5.5924     -0.00000
     14       6.3763     -0.00000
     15       7.0912     -0.00000
     16       8.2494     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8214      1.00000
      2      -0.7976      1.00000
      3      -0.7506      1.00000
      4       0.0558      1.00000
      5       0.0743      1.00000
      6       0.1116      1.00000
      7       1.1025      1.00000
      8       1.1494      1.00000
      9       1.8185      1.00000
     10       2.7032      1.00321
     11       4.1036     -0.00000
     12       4.1159     -0.00000
     13       5.9118     -0.00000
     14       5.9720     -0.00000
     15       5.9729     -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
  8.064  13.766  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.766  23.492  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767   0.000
  0.000   0.000   0.000  -0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.766  23.492   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.102 -62.011   0.000  -0.058  -0.000  -0.000  -0.027   0.000
-62.011  33.121  -0.000   0.022   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.090  -0.000   0.000  -0.324   0.000   0.000
 -0.058   0.022  -0.000   1.721  -0.000   0.000  -0.264   0.000
 -0.000   0.000   0.000  -0.000   2.090   0.000   0.000  -0.324
 -0.000   0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.027   0.016   0.000  -0.264   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.324  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    123.3902: real time    124.2424
    FORNL :  cpu time      0.4269: real time      0.4316
    FORCOR:  cpu time      1.9746: real time      1.9865
    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
 -----------------------------------------------------------------------------------------------
   -.146E-05 0.396E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   0.854E-06 -.540E-05 -.131E+01
   0.280E-06 0.677E-05 0.894E+02   -.306E-14 0.228E-14 -.894E+02   0.623E-06 -.519E-05 0.105E+00
   -.272E-06 0.136E-05 -.200E+01   -.128E-12 -.749E-13 0.180E+01   0.870E-06 -.234E-05 0.236E+00
   -.217E-05 0.282E-05 -.907E+02   0.121E-12 0.701E-13 0.907E+02   0.363E-05 -.321E-05 0.343E-01
   -.609E-05 0.579E-05 -.178E+03   -.425E-13 -.219E-13 0.177E+03   0.622E-05 -.622E-05 0.918E+00
 -----------------------------------------------------------------------------------------------
   -.104E-04 0.218E-04 0.143E-01   -.971E-14 0.313E-14 0.000E+00   0.122E-04 -.224E-04 -.176E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.135639
      0.00000      0.00000      2.33311        -0.000000      0.000002      0.100294
      1.42873      0.82488      4.66621        -0.000000     -0.000001      0.026393
      2.85746      1.64976      7.04138         0.000001      0.000000      0.004411
      0.00000      0.00000      9.44901         0.000000      0.000000      0.004540
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000001     -0.003606


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.80672716 eV

  energy  without entropy=      -13.81438017  energy(sigma->0) =      -13.80927816
 
 d Force = 0.1057890E-03[ 0.499E-04, 0.162E-03]  d Energy = 0.7880742E-04 0.270E-04
 d Force = 0.1707856E+01[ 0.171E+01, 0.171E+01]  d Ewald  = 0.1707856E+01-0.661E-07


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


    POTLOK:  cpu time      1.9656: real time      1.9766


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.193E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.7240
 eigenvalue spectrum of G is  6.7240


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   2280.0883: real time   2299.3928
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    58847. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1784. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       5647. kBytes
   wavefun   :      10641. kBytes
   fock_wrk  :       3099. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    40807.277
                            User time (sec):    38663.976
                          System time (sec):     2143.302
                         Elapsed time (sec):    41152.630
  
                   Maximum memory used (kb):      274404.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       708880
                          Major page faults:          137
                 Voluntary context switches:         3132
