 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:26:59
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


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

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


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

                                     Primitive cell                                     

  volume of cell :     120.2050

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    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  0.058825888     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.044900041  0.044900041  0.058825888

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

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

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

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

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

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

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

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

   TIME   =   0.20     timestep for ELM

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


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

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

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

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



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


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


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


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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.012
   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) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.13724704
   0.66666667  0.66666667  0.27449408
   0.00000000  0.00000000  0.41174112
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  6.99931839
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2203
 k-point   2 :   0.1111-0.0000 0.0000  plane waves:    2194
 k-point   3 :   0.1111 0.1111 0.0000  plane waves:    2194
 k-point   4 :   0.0000 0.1111 0.0000  plane waves:    2194
 k-point   5 :   0.2222-0.0000 0.0000  plane waves:    2202
 k-point   6 :   0.2222 0.2222 0.0000  plane waves:    2202
 k-point   7 :   0.0000 0.2222 0.0000  plane waves:    2202
 k-point   8 :   0.3333-0.0000 0.0000  plane waves:    2192
 k-point   9 :   0.3333 0.3333 0.0000  plane waves:    2192
 k-point  10 :   0.0000 0.3333 0.0000  plane waves:    2192
 k-point  11 :   0.4444-0.0000 0.0000  plane waves:    2184
 k-point  12 :   0.4444 0.4444 0.0000  plane waves:    2184
 k-point  13 :   0.0000 0.4444 0.0000  plane waves:    2184
 k-point  14 :   0.2222 0.1111 0.0000  plane waves:    2205
 k-point  15 :   0.1111 0.2222 0.0000  plane waves:    2205
 k-point  16 :  -0.1111 0.1111 0.0000  plane waves:    2205
 k-point  17 :   0.3333 0.1111 0.0000  plane waves:    2186
 k-point  18 :   0.2222 0.3333 0.0000  plane waves:    2186
 k-point  19 :  -0.1111 0.2222 0.0000  plane waves:    2186
 k-point  20 :   0.2222-0.1111 0.0000  plane waves:    2186
 k-point  21 :  -0.1111-0.3333 0.0000  plane waves:    2186
 k-point  22 :  -0.3333-0.2222 0.0000  plane waves:    2186
 k-point  23 :   0.4444 0.1111 0.0000  plane waves:    2190
 k-point  24 :   0.3333 0.4444 0.0000  plane waves:    2190
 k-point  25 :  -0.1111 0.3333 0.0000  plane waves:    2190
 k-point  26 :   0.3333-0.1111 0.0000  plane waves:    2190
 k-point  27 :  -0.1111-0.4444 0.0000  plane waves:    2190
 k-point  28 :  -0.4444-0.3333 0.0000  plane waves:    2190
 k-point  29 :  -0.4444 0.1111 0.0000  plane waves:    2176
 k-point  30 :   0.4444-0.4444 0.0000  plane waves:    2176
 k-point  31 :  -0.1111 0.4444 0.0000  plane waves:    2176
 k-point  32 :   0.4444 0.2222 0.0000  plane waves:    2187
 k-point  33 :   0.2222 0.4444 0.0000  plane waves:    2187
 k-point  34 :  -0.2222 0.2222 0.0000  plane waves:    2187
 k-point  35 :  -0.4444 0.2222 0.0000  plane waves:    2164
 k-point  36 :   0.3333-0.4444 0.0000  plane waves:    2164
 k-point  37 :  -0.2222 0.3333 0.0000  plane waves:    2164
 k-point  38 :   0.3333-0.2222 0.0000  plane waves:    2164
 k-point  39 :  -0.2222 0.4444 0.0000  plane waves:    2164
 k-point  40 :   0.4444-0.3333 0.0000  plane waves:    2164
 k-point  41 :  -0.3333 0.3333 0.0000  plane waves:    2118

 maximum and minimum number of plane-waves per node :       567      518

 maximum number of plane-waves:      2205
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   27
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -27


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


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

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

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

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

 total amount of memory used by VASP MPI-rank0    45472. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1548. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :       6894. kBytes
 
     INWAV:  cpu time      0.2179: real time      0.2195
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

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


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


 Maximum index for augmentation-charges         7130 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0020: 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      1.1910: real time      1.2003
    SETDIJ:  cpu time      1.2412: real time      1.2467
    TRIAL :  cpu time    104.7522: real time    105.7447
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1324: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    107.3210: real time    108.3740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008400E+02  (-0.1239302E+00)
 number of electron      12.0000000 magnetization       0.0000015
 augmentation part       -0.1674602 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.33161069
  -exchange      EXHF   =        26.45191554
  -V(xc)+E(xc)   XCENC  =       -66.96873154
  PAW double counting   =       339.78771850     -259.03728211
  entropy T*S    EENTRO =         0.00354608
  eigenvalues    EBANDS =       -33.50105953
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08400033 eV

  energy without entropy =      -10.08754641  energy(sigma->0) =      -10.08518235
  exchange ACFDT corr.  =        -0.00355109  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6458: real time      0.6512
    SETDIJ:  cpu time      1.2343: real time      1.2395
    TRIAL :  cpu time     98.1192: real time     99.0026
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time    100.1347: real time    101.0300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150870E+00  (-0.1563328E+00)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.1451836 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99824754
  -exchange      EXHF   =        26.45460589
  -V(xc)+E(xc)   XCENC  =       -66.94892502
  PAW double counting   =       498.12971122     -417.36391527
  entropy T*S    EENTRO =         0.00286579
  eigenvalues    EBANDS =       -33.98710540
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19908728 eV

  energy without entropy =      -10.20195307  energy(sigma->0) =      -10.20004255
  exchange ACFDT corr.  =        -0.00439340  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2249: real time      1.2303
    TRIAL :  cpu time     97.4896: real time     98.3570
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.4922: real time    100.3719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402018E+00  (-0.1401781E+00)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.1221120 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.65136084
  -exchange      EXHF   =        26.46083471
  -V(xc)+E(xc)   XCENC  =       -66.92221792
  PAW double counting   =       971.90118575     -891.11616189
  entropy T*S    EENTRO =         0.00180501
  eigenvalues    EBANDS =       -34.52567743
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.33928908 eV

  energy without entropy =      -10.34109409  energy(sigma->0) =      -10.33989075
  exchange ACFDT corr.  =        -0.00478048  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2365: real time      1.2419
    TRIAL :  cpu time     97.3671: real time     98.2313
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.3817: real time    100.2582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251895E+00  (-0.1159585E+00)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.1010484 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.50598004
  -exchange      EXHF   =        26.47079898
  -V(xc)+E(xc)   XCENC  =       -66.89777171
  PAW double counting   =      2082.68915488    -2001.88866641
  entropy T*S    EENTRO =         0.00056720
  eigenvalues    EBANDS =       -34.84506204
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46447857 eV

  energy without entropy =      -10.46504577  energy(sigma->0) =      -10.46466764
  exchange ACFDT corr.  =        -0.00484465  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2326: real time      1.2380
    TRIAL :  cpu time     97.6032: real time     98.4830
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.6135: real time    100.5055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048745E+00  (-0.9614228E-01)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0827731 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.58322346
  -exchange      EXHF   =        26.48205176
  -V(xc)+E(xc)   XCENC  =       -66.88103917
  PAW double counting   =      4212.04568728    -4131.23741919
  entropy T*S    EENTRO =        -0.00064232
  eigenvalues    EBANDS =       -34.90722024
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56935305 eV

  energy without entropy =      -10.56871073  energy(sigma->0) =      -10.56913895
  exchange ACFDT corr.  =        -0.00560749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2343: real time      1.2396
    TRIAL :  cpu time     97.2112: real time     98.0772
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.2220: real time    100.1002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8753908E-01  (-0.7839030E-01)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0669524 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.75697246
  -exchange      EXHF   =        26.49078846
  -V(xc)+E(xc)   XCENC  =       -66.87352946
  PAW double counting   =      7681.17441275    -7600.36608826
  entropy T*S    EENTRO =        -0.00169875
  eigenvalues    EBANDS =       -34.83610359
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65689213 eV

  energy without entropy =      -10.65519339  energy(sigma->0) =      -10.65632588
  exchange ACFDT corr.  =        -0.00631958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6493
    SETDIJ:  cpu time      1.2345: real time      1.2399
    TRIAL :  cpu time     97.6180: real time     98.4882
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1312: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.6293: real time    100.5124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7086583E-01  (-0.6057545E-01)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part       -0.0529430 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.89219083
  -exchange      EXHF   =        26.49461978
  -V(xc)+E(xc)   XCENC  =       -66.87339806
  PAW double counting   =     12712.10982530   -12631.30710563
  entropy T*S    EENTRO =        -0.00256083
  eigenvalues    EBANDS =       -34.76905253
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72775797 eV

  energy without entropy =      -10.72519714  energy(sigma->0) =      -10.72690436
  exchange ACFDT corr.  =        -0.00724371  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2338: real time      1.2392
    TRIAL :  cpu time     97.4314: real time     98.2850
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.4422: real time    100.3080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5400081E-01  (-0.4391999E-01)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0403260 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93289696
  -exchange      EXHF   =        26.49396008
  -V(xc)+E(xc)   XCENC  =       -66.87702637
  PAW double counting   =     19446.02049559   -19365.22548553
  entropy T*S    EENTRO =        -0.00323836
  eigenvalues    EBANDS =       -34.76948751
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78175878 eV

  energy without entropy =      -10.77852042  energy(sigma->0) =      -10.78067933
  exchange ACFDT corr.  =        -0.00764688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2314: real time      1.2366
    TRIAL :  cpu time     97.3688: real time     98.2268
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1312: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time     99.3771: real time    100.2469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3855658E-01  (-0.2974901E-01)
 number of electron      12.0000000 magnetization      -0.0000045
 augmentation part       -0.0291734 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.90848416
  -exchange      EXHF   =        26.49128629
  -V(xc)+E(xc)   XCENC  =       -66.88088087
  PAW double counting   =     27900.48589026   -27819.69814200
  entropy T*S    EENTRO =        -0.00376036
  eigenvalues    EBANDS =       -34.81798927
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82031536 eV

  energy without entropy =      -10.81655500  energy(sigma->0) =      -10.81906191
  exchange ACFDT corr.  =        -0.00794178  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2357: real time      1.2411
    TRIAL :  cpu time     97.3245: real time     98.1818
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.3369: real time    100.2065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568506E-01  (-0.1847438E-01)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0198948 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.88459167
  -exchange      EXHF   =        26.48915422
  -V(xc)+E(xc)   XCENC  =       -66.88300810
  PAW double counting   =     37742.93111382   -37662.14880052
  entropy T*S    EENTRO =        -0.00415748
  eigenvalues    EBANDS =       -34.85735058
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84600042 eV

  energy without entropy =      -10.84184294  energy(sigma->0) =      -10.84461459
  exchange ACFDT corr.  =        -0.00815526  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2399: real time      1.2454
    TRIAL :  cpu time     97.5110: real time     98.3712
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.5274: real time    100.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562321E-01  (-0.1033374E-01)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0127566 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.89533671
  -exchange      EXHF   =        26.48845737
  -V(xc)+E(xc)   XCENC  =       -66.88348194
  PAW double counting   =     48101.63349977   -48020.85481633
  entropy T*S    EENTRO =        -0.00445564
  eigenvalues    EBANDS =       -34.85703107
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86162363 eV

  energy without entropy =      -10.85716799  energy(sigma->0) =      -10.86013842
  exchange ACFDT corr.  =        -0.00831001  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2325: real time      1.2378
    TRIAL :  cpu time     97.3468: real time     98.2045
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1313: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.3559: real time    100.2258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8525360E-02  (-0.5185242E-02)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0076694 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92291015
  -exchange      EXHF   =        26.48853609
  -V(xc)+E(xc)   XCENC  =       -66.88343517
  PAW double counting   =     57843.60541825   -57762.82945934
  entropy T*S    EENTRO =        -0.00467623
  eigenvalues    EBANDS =       -34.83508579
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87014899 eV

  energy without entropy =      -10.86547276  energy(sigma->0) =      -10.86859025
  exchange ACFDT corr.  =        -0.00841996  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6499
    SETDIJ:  cpu time      1.2131: real time      1.2184
    TRIAL :  cpu time     97.5424: real time     98.4034
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1310: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     99.5331: real time    100.4063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4154680E-02  (-0.2323427E-02)
 number of electron      12.0000000 magnetization      -0.0000048
 augmentation part       -0.0042933 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94032806
  -exchange      EXHF   =        26.48857838
  -V(xc)+E(xc)   XCENC  =       -66.88371932
  PAW double counting   =     66060.42978154   -65979.65614259
  entropy T*S    EENTRO =        -0.00483745
  eigenvalues    EBANDS =       -34.81904015
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87430367 eV

  energy without entropy =      -10.86946623  energy(sigma->0) =      -10.87269119
  exchange ACFDT corr.  =        -0.00849410  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2397: real time      1.2450
    TRIAL :  cpu time     97.3803: real time     98.2367
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.3988: real time    100.2676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794055E-02  (-0.9220267E-03)
 number of electron      12.0000000 magnetization      -0.0000049
 augmentation part       -0.0022051 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94127916
  -exchange      EXHF   =        26.48836515
  -V(xc)+E(xc)   XCENC  =       -66.88442625
  PAW double counting   =     72304.98388637   -72224.21232140
  entropy T*S    EENTRO =        -0.00495453
  eigenvalues    EBANDS =       -34.81672774
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87609773 eV

  energy without entropy =      -10.87114320  energy(sigma->0) =      -10.87444622
  exchange ACFDT corr.  =        -0.00854074  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2396: real time      1.2450
    TRIAL :  cpu time     97.3444: real time     98.2037
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.3608: real time    100.2323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6816157E-03  (-0.3392203E-03)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0010197 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93533426
  -exchange      EXHF   =        26.48810683
  -V(xc)+E(xc)   XCENC  =       -66.88519487
  PAW double counting   =     76569.44307882   -76488.67313895
  entropy T*S    EENTRO =        -0.00503944
  eigenvalues    EBANDS =       -34.82058515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87677935 eV

  energy without entropy =      -10.87173990  energy(sigma->0) =      -10.87509953
  exchange ACFDT corr.  =        -0.00856827  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2382: real time      1.2434
    TRIAL :  cpu time     97.1374: real time     97.9691
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1524: real time     99.9962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2446526E-03  (-0.1400234E-03)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0004272 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93148865
  -exchange      EXHF   =        26.48801181
  -V(xc)+E(xc)   XCENC  =       -66.88572838
  PAW double counting   =     79147.39294395   -79066.62407327
  entropy T*S    EENTRO =        -0.00510101
  eigenvalues    EBANDS =       -34.82289277
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87702400 eV

  energy without entropy =      -10.87192299  energy(sigma->0) =      -10.87532366
  exchange ACFDT corr.  =        -0.00858356  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6480
    SETDIJ:  cpu time      1.2385: real time      1.2438
    TRIAL :  cpu time     97.4066: real time     98.2539
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.4213: real time    100.2808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056206E-03  (-0.7943501E-04)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0001974 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93107366
  -exchange      EXHF   =        26.48808067
  -V(xc)+E(xc)   XCENC  =       -66.88600398
  PAW double counting   =     80488.76684513   -80407.99854383
  entropy T*S    EENTRO =        -0.00514551
  eigenvalues    EBANDS =       -34.82257570
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87712962 eV

  energy without entropy =      -10.87198411  energy(sigma->0) =      -10.87541445
  exchange ACFDT corr.  =        -0.00859099  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2376: real time      1.2434
    TRIAL :  cpu time     97.3444: real time     98.1891
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1308: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     99.3585: real time    100.2159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6621095E-04  (-0.5651849E-04)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0001683 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93157138
  -exchange      EXHF   =        26.48822201
  -V(xc)+E(xc)   XCENC  =       -66.88612997
  PAW double counting   =     81038.30130069   -80957.53321804
  entropy T*S    EENTRO =        -0.00517756
  eigenvalues    EBANDS =       -34.82189638
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87719583 eV

  energy without entropy =      -10.87201827  energy(sigma->0) =      -10.87546998
  exchange ACFDT corr.  =        -0.00859306  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2387: real time      1.2440
    TRIAL :  cpu time     97.1345: real time     97.9661
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1313: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time     99.1502: real time     99.9940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5018811E-04  (-0.4151219E-04)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0002335 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93119882
  -exchange      EXHF   =        26.48836775
  -V(xc)+E(xc)   XCENC  =       -66.88619962
  PAW double counting   =     81144.77536622   -81064.00741926
  entropy T*S    EENTRO =        -0.00520061
  eigenvalues    EBANDS =       -34.82222748
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87724602 eV

  energy without entropy =      -10.87204541  energy(sigma->0) =      -10.87551248
  exchange ACFDT corr.  =        -0.00859148  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2395: real time      1.2449
    TRIAL :  cpu time     97.3231: real time     98.1587
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1313: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.3395: real time    100.1874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3781560E-04  (-0.2924232E-04)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part       -0.0003305 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93011307
  -exchange      EXHF   =        26.48849344
  -V(xc)+E(xc)   XCENC  =       -66.88625195
  PAW double counting   =     81041.23864021   -80960.47069358
  entropy T*S    EENTRO =        -0.00521724
  eigenvalues    EBANDS =       -34.82340102
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87728383 eV

  energy without entropy =      -10.87206659  energy(sigma->0) =      -10.87554475
  exchange ACFDT corr.  =        -0.00858762  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2339: real time      1.2392
    TRIAL :  cpu time     97.2816: real time     98.1125
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1314: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.2922: real time    100.1354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2700456E-04  (-0.1974071E-04)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part       -0.0004275 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92912311
  -exchange      EXHF   =        26.48859939
  -V(xc)+E(xc)   XCENC  =       -66.88629361
  PAW double counting   =     80862.73514111   -80781.96717927
  entropy T*S    EENTRO =        -0.00522931
  eigenvalues    EBANDS =       -34.82448085
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87731084 eV

  energy without entropy =      -10.87208153  energy(sigma->0) =      -10.87556773
  exchange ACFDT corr.  =        -0.00858261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2357: real time      1.2411
    TRIAL :  cpu time     96.9479: real time     97.7758
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1312: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     98.9610: real time     99.8012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841382E-04  (-0.1285246E-04)
 number of electron      12.0000000 magnetization      -0.0000053
 augmentation part       -0.0005090 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92855613
  -exchange      EXHF   =        26.48869134
  -V(xc)+E(xc)   XCENC  =       -66.88632363
  PAW double counting   =     80677.91432934   -80597.14636041
  entropy T*S    EENTRO =        -0.00523810
  eigenvalues    EBANDS =       -34.82512321
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87732925 eV

  energy without entropy =      -10.87209115  energy(sigma->0) =      -10.87558322
  exchange ACFDT corr.  =        -0.00857714  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2388: real time      1.2442
    TRIAL :  cpu time     97.3890: real time     98.2216
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.4044: real time    100.2492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215492E-04  (-0.8331212E-05)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part       -0.0005717 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92825525
  -exchange      EXHF   =        26.48877232
  -V(xc)+E(xc)   XCENC  =       -66.88634214
  PAW double counting   =     80521.29374865   -80440.52571027
  entropy T*S    EENTRO =        -0.00524453
  eigenvalues    EBANDS =       -34.82555937
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87734141 eV

  energy without entropy =      -10.87209687  energy(sigma->0) =      -10.87559323
  exchange ACFDT corr.  =        -0.00857163  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2354: real time      1.2409
    TRIAL :  cpu time     97.3171: real time     98.1618
    CORREC:  cpu time      0.0018: real time      0.0019
    EDDIAG:  cpu time     96.8875: real time     97.6957
    CHARGE:  cpu time      0.1304: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time    196.2157: real time    197.8808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8016534E-05  (-0.5525212E-05)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part       -0.0006179 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92805847
  -exchange      EXHF   =        26.48890257
  -V(xc)+E(xc)   XCENC  =       -66.88635358
  PAW double counting   =     80401.37051506   -80320.60248865
  entropy T*S    EENTRO =        -0.00524926
  eigenvalues    EBANDS =       -34.82580482
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87734942 eV

  energy without entropy =      -10.87210016  energy(sigma->0) =      -10.87559967
  exchange ACFDT corr.  =        -0.00856629  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.5678


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4704       2 -70.3998       3 -70.3998       4 -70.4704
 
 
 
 E-fermi :   2.6070     XC(G=0):  -4.7775     alpha+bet : -8.1680

 Fermi energy:         2.6070499719

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3452      1.00000
      2     -10.0752      1.00000
      3      -8.0107      1.00000
      4      -5.2262      1.00000
      5      -1.9190      1.00000
      6       1.9785      1.00004
      7       4.5199     -0.00000
      8       6.5087     -0.00000
      9       6.7253     -0.00000
     10      10.8273      0.00000
     11      10.8783      0.00000
     12      15.5616      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9750      1.00000
      2      -9.7035      1.00000
      3      -7.6356      1.00000
      4      -4.8419      1.00000
      5      -1.5400      1.00000
      6       2.3555      1.03529
      7       4.8369     -0.00000
      8       6.8172     -0.00000
      9       7.0241     -0.00000
     10      10.9301      0.00000
     11      11.5306      0.00000
     12      11.9401      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9750      1.00000
      2      -9.7035      1.00000
      3      -7.6356      1.00000
      4      -4.8419      1.00000
      5      -1.5400      1.00000
      6       2.3555      1.03529
      7       4.8369     -0.00000
      8       6.8172     -0.00000
      9       7.0243     -0.00000
     10      10.9301      0.00000
     11      11.2376      0.00000
     12      11.4818      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9750      1.00000
      2      -9.7035      1.00000
      3      -7.6356      1.00000
      4      -4.8419      1.00000
      5      -1.5400      1.00000
      6       2.3555      1.03529
      7       4.8369     -0.00000
      8       6.8172     -0.00000
      9       7.0243     -0.00000
     10      10.9301      0.00000
     11      11.2712      0.00000
     12      11.4596      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8638      1.00000
      2      -8.5876      1.00000
      3      -6.5102      1.00000
      4      -3.6953      1.00000
      5      -0.4165      1.00000
      6       3.3941     -0.00000
      7       5.6833     -0.00000
      8       6.6587     -0.00000
      9       7.7007     -0.00000
     10       7.8470     -0.00000
     11       8.1262     -0.00000
     12       9.5906      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8638      1.00000
      2      -8.5876      1.00000
      3      -6.5102      1.00000
      4      -3.6953      1.00000
      5      -0.4165      1.00000
      6       3.3941     -0.00000
      7       5.6833     -0.00000
      8       6.6587     -0.00000
      9       7.7007     -0.00000
     10       7.8470     -0.00000
     11       8.1262     -0.00000
     12       9.5906      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8638      1.00000
      2      -8.5876      1.00000
      3      -6.5102      1.00000
      4      -3.6953      1.00000
      5      -0.4165      1.00000
      6       3.3941     -0.00000
      7       5.6833     -0.00000
      8       6.6587     -0.00000
      9       7.7007     -0.00000
     10       7.8470     -0.00000
     11       8.1262     -0.00000
     12       9.5906      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0089      1.00000
      2      -6.7244      1.00000
      3      -4.6358      1.00000
      4      -1.8210      1.00000
      5       1.2199      1.00000
      6       2.2036      1.00759
      7       3.4048     -0.00000
      8       5.2257     -0.00000
      9       5.3932     -0.00000
     10       7.3939     -0.00000
     11       7.8642     -0.00000
     12      10.4093      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0089      1.00000
      2      -6.7244      1.00000
      3      -4.6358      1.00000
      4      -1.8210      1.00000
      5       1.2199      1.00000
      6       2.2036      1.00759
      7       3.4048     -0.00000
      8       5.2257     -0.00000
      9       5.3932     -0.00000
     10       7.3939     -0.00000
     11       7.8642     -0.00000
     12      10.4093      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0089      1.00000
      2      -6.7244      1.00000
      3      -4.6358      1.00000
      4      -1.8210      1.00000
      5       1.2199      1.00000
      6       2.2036      1.00759
      7       3.4048     -0.00000
      8       5.2257     -0.00000
      9       5.3932     -0.00000
     10       7.3939     -0.00000
     11       7.8642     -0.00000
     12      10.4093      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4038      1.00000
      2      -4.1153      1.00000
      3      -2.0889      1.00000
      4      -2.0703      1.00000
      5      -0.7836      1.00000
      6       0.8898      1.00000
      7       1.6502      1.00000
      8       4.0406     -0.00000
      9       4.2323     -0.00000
     10       7.0374     -0.00000
     11       7.4982     -0.00000
     12       9.8123      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4038      1.00000
      2      -4.1153      1.00000
      3      -2.0889      1.00000
      4      -2.0703      1.00000
      5      -0.7836      1.00000
      6       0.8898      1.00000
      7       1.6502      1.00000
      8       4.0406     -0.00000
      9       4.2323     -0.00000
     10       7.0374     -0.00000
     11       7.4982     -0.00000
     12       9.8123      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4038      1.00000
      2      -4.1153      1.00000
      3      -2.0889      1.00000
      4      -2.0703      1.00000
      5      -0.7836      1.00000
      6       0.8898      1.00000
      7       1.6502      1.00000
      8       4.0406     -0.00000
      9       4.2323     -0.00000
     10       7.0374     -0.00000
     11       7.4982     -0.00000
     12       9.8123      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2343      1.00000
      2      -8.9597      1.00000
      3      -6.8854      1.00000
      4      -4.0766      1.00000
      5      -0.7883      1.00000
      6       3.0687     -0.00264
      7       5.4502     -0.00000
      8       7.3939     -0.00000
      9       7.5495     -0.00000
     10       9.3337      0.00000
     11       9.3337      0.00000
     12      10.2156      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2343      1.00000
      2      -8.9597      1.00000
      3      -6.8854      1.00000
      4      -4.0766      1.00000
      5      -0.7883      1.00000
      6       3.0687     -0.00264
      7       5.4502     -0.00000
      8       7.3939     -0.00000
      9       7.5495     -0.00000
     10       9.3337      0.00000
     11       9.3337      0.00000
     12      10.2156      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2343      1.00000
      2      -8.9597      1.00000
      3      -6.8854      1.00000
      4      -4.0766      1.00000
      5      -0.7883      1.00000
      6       3.0687     -0.00264
      7       5.4502     -0.00000
      8       7.3939     -0.00000
      9       7.5495     -0.00000
     10       9.3337      0.00000
     11       9.3337      0.00000
     12      10.2156      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5767      1.00000
      2      -3.5069      1.00000
      3      -2.3116      1.00000
      4      -2.2554      1.00000
      5      -0.5257      1.00000
      6       0.3519      1.00000
      7       2.6169      0.45216
      8       2.9808     -0.01197
      9       5.3642     -0.00000
     10       5.9375     -0.00000
     11       6.3761     -0.00000
     12       7.5214     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5767      1.00000
      2      -3.5069      1.00000
      3      -2.3116      1.00000
      4      -2.2554      1.00000
      5      -0.5257      1.00000
      6       0.3519      1.00000
      7       2.6169      0.45215
      8       2.9808     -0.01197
      9       5.3642     -0.00000
     10       5.9375     -0.00000
     11       6.3761     -0.00000
     12       7.5214     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5767      1.00000
      2      -3.5069      1.00000
      3      -2.3116      1.00000
      4      -2.2554      1.00000
      5      -0.5257      1.00000
      6       0.3518      1.00000
      7       2.6169      0.45218
      8       2.9808     -0.01197
      9       5.3642     -0.00000
     10       5.9375     -0.00000
     11       6.3761     -0.00000
     12       7.5214     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.8937      1.00000
      2      -5.6052      1.00000
      3      -3.5182      1.00000
      4      -0.7337      1.00000
      5       2.1358      1.00220
      6       3.0854     -0.00184
      7       3.3844     -0.00000
      8       4.3726     -0.00000
      9       4.4049     -0.00000
     10       5.9257     -0.00000
     11       6.5411     -0.00000
     12       6.7769     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.8937      1.00000
      2      -5.6052      1.00000
      3      -3.5182      1.00000
      4      -0.7337      1.00000
      5       2.1358      1.00220
      6       3.0854     -0.00184
      7       3.3844     -0.00000
      8       4.3726     -0.00000
      9       4.4049     -0.00000
     10       5.9257     -0.00000
     11       6.5411     -0.00000
     12       6.7769     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.8937      1.00000
      2      -5.6052      1.00000
      3      -3.5182      1.00000
      4      -0.7337      1.00000
      5       2.1358      1.00220
      6       3.0854     -0.00184
      7       3.3844     -0.00000
      8       4.3726     -0.00000
      9       4.4049     -0.00000
     10       5.9257     -0.00000
     11       6.5411     -0.00000
     12       6.7769     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9576      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41321
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9577      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41321
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9576      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41323
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9576      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41322
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9576      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41323
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9577      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41320
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4223      1.00000
      2      -1.2775      1.00000
      3      -1.2775      1.00000
      4      -0.1362      1.00000
      5      -0.1362      1.00000
      6      -0.0912      1.00000
      7       1.6780      1.00000
      8       1.6780      1.00000
      9       3.1704     -0.00025
     10       4.8842     -0.00000
     11       5.2618     -0.00000
     12       5.2618     -0.00000
 Fermi energy:         2.6070499719

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3452      1.00000
      2     -10.0752      1.00000
      3      -8.0107      1.00000
      4      -5.2262      1.00000
      5      -1.9190      1.00000
      6       1.9784      1.00004
      7       4.5199     -0.00000
      8       6.5087     -0.00000
      9       6.7253     -0.00000
     10      10.8273      0.00000
     11      10.8783      0.00000
     12      15.5616      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9750      1.00000
      2      -9.7035      1.00000
      3      -7.6356      1.00000
      4      -4.8419      1.00000
      5      -1.5400      1.00000
      6       2.3555      1.03529
      7       4.8369     -0.00000
      8       6.8172     -0.00000
      9       7.0244     -0.00000
     10      10.9300      0.00000
     11      11.1328      0.00000
     12      11.5809      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9750      1.00000
      2      -9.7035      1.00000
      3      -7.6356      1.00000
      4      -4.8419      1.00000
      5      -1.5400      1.00000
      6       2.3555      1.03529
      7       4.8369     -0.00000
      8       6.8172     -0.00000
      9       7.0244     -0.00000
     10      10.9300      0.00000
     11      11.1328      0.00000
     12      11.5809      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9750      1.00000
      2      -9.7035      1.00000
      3      -7.6356      1.00000
      4      -4.8419      1.00000
      5      -1.5400      1.00000
      6       2.3555      1.03529
      7       4.8369     -0.00000
      8       6.8172     -0.00000
      9       7.0244     -0.00000
     10      10.9300      0.00000
     11      11.1328      0.00000
     12      11.5809      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8638      1.00000
      2      -8.5876      1.00000
      3      -6.5102      1.00000
      4      -3.6953      1.00000
      5      -0.4165      1.00000
      6       3.3941     -0.00000
      7       5.6833     -0.00000
      8       6.6587     -0.00000
      9       7.7007     -0.00000
     10       7.8470     -0.00000
     11       8.1262     -0.00000
     12       9.5906      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8638      1.00000
      2      -8.5876      1.00000
      3      -6.5102      1.00000
      4      -3.6953      1.00000
      5      -0.4165      1.00000
      6       3.3941     -0.00000
      7       5.6833     -0.00000
      8       6.6587     -0.00000
      9       7.7007     -0.00000
     10       7.8470     -0.00000
     11       8.1262     -0.00000
     12       9.5906      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8638      1.00000
      2      -8.5876      1.00000
      3      -6.5102      1.00000
      4      -3.6953      1.00000
      5      -0.4165      1.00000
      6       3.3941     -0.00000
      7       5.6833     -0.00000
      8       6.6587     -0.00000
      9       7.7007     -0.00000
     10       7.8470     -0.00000
     11       8.1262     -0.00000
     12       9.5906      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0089      1.00000
      2      -6.7244      1.00000
      3      -4.6358      1.00000
      4      -1.8211      1.00000
      5       1.2199      1.00000
      6       2.2036      1.00759
      7       3.4048     -0.00000
      8       5.2257     -0.00000
      9       5.3932     -0.00000
     10       7.3939     -0.00000
     11       7.8642     -0.00000
     12      10.4090      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0089      1.00000
      2      -6.7244      1.00000
      3      -4.6358      1.00000
      4      -1.8211      1.00000
      5       1.2199      1.00000
      6       2.2036      1.00759
      7       3.4048     -0.00000
      8       5.2257     -0.00000
      9       5.3931     -0.00000
     10       7.3939     -0.00000
     11       7.8642     -0.00000
     12      10.4090      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0089      1.00000
      2      -6.7244      1.00000
      3      -4.6358      1.00000
      4      -1.8211      1.00000
      5       1.2199      1.00000
      6       2.2036      1.00759
      7       3.4048     -0.00000
      8       5.2257     -0.00000
      9       5.3932     -0.00000
     10       7.3939     -0.00000
     11       7.8642     -0.00000
     12      10.4093      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4038      1.00000
      2      -4.1153      1.00000
      3      -2.0889      1.00000
      4      -2.0703      1.00000
      5      -0.7836      1.00000
      6       0.8898      1.00000
      7       1.6502      1.00000
      8       4.0406     -0.00000
      9       4.2323     -0.00000
     10       7.0374     -0.00000
     11       7.4981     -0.00000
     12       9.8123      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4038      1.00000
      2      -4.1153      1.00000
      3      -2.0889      1.00000
      4      -2.0703      1.00000
      5      -0.7836      1.00000
      6       0.8898      1.00000
      7       1.6502      1.00000
      8       4.0406     -0.00000
      9       4.2323     -0.00000
     10       7.0374     -0.00000
     11       7.4981     -0.00000
     12       9.8123      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4038      1.00000
      2      -4.1153      1.00000
      3      -2.0889      1.00000
      4      -2.0703      1.00000
      5      -0.7836      1.00000
      6       0.8898      1.00000
      7       1.6502      1.00000
      8       4.0406     -0.00000
      9       4.2323     -0.00000
     10       7.0374     -0.00000
     11       7.4981     -0.00000
     12       9.8123      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2343      1.00000
      2      -8.9597      1.00000
      3      -6.8854      1.00000
      4      -4.0766      1.00000
      5      -0.7883      1.00000
      6       3.0687     -0.00264
      7       5.4502     -0.00000
      8       7.3939     -0.00000
      9       7.5495     -0.00000
     10       9.3337      0.00000
     11       9.3337      0.00000
     12      10.2157      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2343      1.00000
      2      -8.9597      1.00000
      3      -6.8854      1.00000
      4      -4.0766      1.00000
      5      -0.7883      1.00000
      6       3.0687     -0.00264
      7       5.4502     -0.00000
      8       7.3939     -0.00000
      9       7.5495     -0.00000
     10       9.3337      0.00000
     11       9.3337      0.00000
     12      10.2158      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2343      1.00000
      2      -8.9597      1.00000
      3      -6.8854      1.00000
      4      -4.0766      1.00000
      5      -0.7883      1.00000
      6       3.0687     -0.00264
      7       5.4502     -0.00000
      8       7.3939     -0.00000
      9       7.5495     -0.00000
     10       9.3337      0.00000
     11       9.3337      0.00000
     12      10.2158      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6635     -0.00000
     12       8.7314      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7515      1.00000
      2      -7.4703      1.00000
      3      -5.3855      1.00000
      4      -2.5616      1.00000
      5       0.6730      1.00000
      6       4.0280     -0.00000
      7       4.8991     -0.00000
      8       5.8426     -0.00000
      9       6.7097     -0.00000
     10       7.5153     -0.00000
     11       7.6634     -0.00000
     12       8.7314      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5212      1.00000
      2      -5.2319      1.00000
      3      -3.1482      1.00000
      4      -0.5064      1.00000
      5       0.2459      1.00000
      6       1.5982      1.00000
      7       3.0151     -0.00704
      8       3.6414     -0.00000
      9       5.8443     -0.00000
     10       6.4146     -0.00000
     11       6.9380     -0.00000
     12       8.0039     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5767      1.00000
      2      -3.5069      1.00000
      3      -2.3116      1.00000
      4      -2.2554      1.00000
      5      -0.5257      1.00000
      6       0.3518      1.00000
      7       2.6169      0.45221
      8       2.9808     -0.01197
      9       5.3642     -0.00000
     10       5.9375     -0.00000
     11       6.3761     -0.00000
     12       7.5214     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5767      1.00000
      2      -3.5069      1.00000
      3      -2.3116      1.00000
      4      -2.2554      1.00000
      5      -0.5257      1.00000
      6       0.3518      1.00000
      7       2.6169      0.45221
      8       2.9808     -0.01197
      9       5.3642     -0.00000
     10       5.9375     -0.00000
     11       6.3761     -0.00000
     12       7.5214     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5767      1.00000
      2      -3.5069      1.00000
      3      -2.3116      1.00000
      4      -2.2554      1.00000
      5      -0.5257      1.00000
      6       0.3518      1.00000
      7       2.6169      0.45218
      8       2.9808     -0.01197
      9       5.3642     -0.00000
     10       5.9375     -0.00000
     11       6.3761     -0.00000
     12       7.5214     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.8937      1.00000
      2      -5.6052      1.00000
      3      -3.5182      1.00000
      4      -0.7337      1.00000
      5       2.1358      1.00220
      6       3.0854     -0.00184
      7       3.3844     -0.00000
      8       4.3726     -0.00000
      9       4.4049     -0.00000
     10       5.9257     -0.00000
     11       6.5411     -0.00000
     12       6.7769     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.8937      1.00000
      2      -5.6052      1.00000
      3      -3.5182      1.00000
      4      -0.7337      1.00000
      5       2.1358      1.00220
      6       3.0854     -0.00184
      7       3.3844     -0.00000
      8       4.3726     -0.00000
      9       4.4049     -0.00000
     10       5.9257     -0.00000
     11       6.5411     -0.00000
     12       6.7769     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.8937      1.00000
      2      -5.6052      1.00000
      3      -3.5182      1.00000
      4      -0.7337      1.00000
      5       2.1358      1.00220
      6       3.0854     -0.00184
      7       3.3844     -0.00000
      8       4.3726     -0.00000
      9       4.4049     -0.00000
     10       5.9257     -0.00000
     11       6.5411     -0.00000
     12       6.7769     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9577      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41324
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9577      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41324
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9577      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41322
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9577      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41323
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9577      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41322
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2860      1.00000
      2      -2.9998      1.00000
      3      -1.0157      1.00000
      4      -0.9577      1.00000
      5       0.3000      1.00000
      6       1.7689      1.00000
      7       2.2737      1.02012
      8       2.6274      0.41324
      9       3.8628     -0.00000
     10       5.1553     -0.00000
     11       5.3867     -0.00000
     12       5.9905     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4223      1.00000
      2      -1.2775      1.00000
      3      -1.2775      1.00000
      4      -0.1362      1.00000
      5      -0.1362      1.00000
      6      -0.0912      1.00000
      7       1.6780      1.00000
      8       1.6780      1.00000
      9       3.1704     -0.00025
     10       4.8841     -0.00000
     11       5.2618     -0.00000
     12       5.2618     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
115.431 -61.650  -0.000  -0.018  -0.000   0.000  -0.033   0.000
-61.650  32.927   0.000  -0.001   0.000  -0.000   0.019  -0.000
 -0.000   0.000   2.125   0.000   0.000  -0.329  -0.000   0.000
 -0.018  -0.001   0.000   1.678   0.000  -0.000  -0.258  -0.000
 -0.000   0.000   0.000   0.000   2.125   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.033   0.019  -0.000  -0.258  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 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      0.0014: real time      0.0014
    FORHF :  cpu time     79.6307: real time     80.1956
    FORNL :  cpu time      0.3300: real time      0.3348
    FORCOR:  cpu time      1.8676: real time      1.8784
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.330E-05 -.777E-06 0.156E+03   0.410E-13 0.244E-13 -.155E+03   0.319E-05 0.771E-06 -.131E+01
   0.248E-05 0.777E-06 0.520E+02   -.130E-12 -.787E-13 -.519E+02   -.185E-05 -.609E-06 0.196E+00
   0.929E-06 0.186E-06 -.520E+02   0.130E-12 0.811E-13 0.519E+02   -.397E-06 -.501E-07 -.196E+00
   -.396E-05 -.577E-06 -.156E+03   -.406E-13 -.220E-13 0.155E+03   0.435E-05 0.651E-06 0.131E+01
 -----------------------------------------------------------------------------------------------
   -.483E-05 -.844E-06 0.539E-04   0.721E-15 0.484E-14 -.284E-13   0.529E-05 0.763E-06 -.289E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.043487
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.231601
      2.85746      1.64976      4.66621        -0.000000     -0.000000     -0.231725
      0.00000      0.00000      6.99932         0.000000      0.000000      0.043611
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.000025


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.87734942 eV

  energy  without entropy=      -10.87210016  energy(sigma->0) =      -10.87559967
 


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


    POTLOK:  cpu time      1.8797: real time      1.8906


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.527E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.1022: real time      1.4726
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0316: real time      0.0317
    POTLOK:  cpu time      1.8737: real time      1.8853
    EDDIAG:  cpu time     96.9691: real time     97.7631
    CHARGE:  cpu time      0.1311: real time      0.1324
 writing wavefunctions
     LOOP+:  cpu time   2674.6554: real time   2698.4600


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


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2284: real time      1.2339
    TRIAL :  cpu time     97.1902: real time     97.9768
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.1991: real time     99.9986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2252839E-02  (-0.3648391E-02)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0006854 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -510.07209249
  -exchange      EXHF   =        26.49042682
  -V(xc)+E(xc)   XCENC  =       -66.88604308
  PAW double counting   =     80300.44948296   -80219.68164857
  entropy T*S    EENTRO =        -0.00545801
  eigenvalues    EBANDS =       -34.52187216
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87508857 eV

  energy without entropy =      -10.86963056  energy(sigma->0) =      -10.87326923
  exchange ACFDT corr.  =        -0.00896761  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2293: real time      1.2350
    TRIAL :  cpu time     97.2953: real time     98.0796
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.3014: real time    100.0982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2957463E-02  (-0.2751418E-02)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part       -0.0006753 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.99700503
  -exchange      EXHF   =        26.48850060
  -V(xc)+E(xc)   XCENC  =       -66.88689696
  PAW double counting   =     80296.81029719   -80216.04230265
  entropy T*S    EENTRO =        -0.00544971
  eigenvalues    EBANDS =       -34.59730461
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87804603 eV

  energy without entropy =      -10.87259632  energy(sigma->0) =      -10.87622946
  exchange ACFDT corr.  =        -0.00896242  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2255: real time      1.2307
    TRIAL :  cpu time     97.2880: real time     98.0761
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.2897: real time    100.0898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1930209E-02  (-0.1041159E-02)
 number of electron      12.0000000 magnetization      -0.0000063
 augmentation part       -0.0006752 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.85622915
  -exchange      EXHF   =        26.48654680
  -V(xc)+E(xc)   XCENC  =       -66.88780175
  PAW double counting   =     80291.27799070   -80210.50991780
  entropy T*S    EENTRO =        -0.00544748
  eigenvalues    EBANDS =       -34.73723877
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87997624 eV

  energy without entropy =      -10.87452876  energy(sigma->0) =      -10.87816041
  exchange ACFDT corr.  =        -0.00901777  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6472
    SETDIJ:  cpu time      1.2292: real time      1.2345
    TRIAL :  cpu time     97.1824: real time     97.9778
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.1876: real time     99.9951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6713064E-03  (-0.4549683E-03)
 number of electron      12.0000000 magnetization      -0.0000064
 augmentation part       -0.0006787 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.71835999
  -exchange      EXHF   =        26.48585689
  -V(xc)+E(xc)   XCENC  =       -66.88821615
  PAW double counting   =     80284.68499816   -80203.91697982
  entropy T*S    EENTRO =        -0.00545527
  eigenvalues    EBANDS =       -34.87462259
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88064755 eV

  energy without entropy =      -10.87519227  energy(sigma->0) =      -10.87882912
  exchange ACFDT corr.  =        -0.00901270  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6479
    SETDIJ:  cpu time      1.2282: real time      1.2334
    TRIAL :  cpu time     97.2690: real time     98.0631
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.2736: real time    100.0802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3279269E-03  (-0.3120649E-03)
 number of electron      12.0000000 magnetization      -0.0000066
 augmentation part       -0.0006811 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.66059313
  -exchange      EXHF   =        26.48638963
  -V(xc)+E(xc)   XCENC  =       -66.88813225
  PAW double counting   =     80280.29251312   -80199.52455463
  entropy T*S    EENTRO =        -0.00547106
  eigenvalues    EBANDS =       -34.93326637
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88097547 eV

  energy without entropy =      -10.87550441  energy(sigma->0) =      -10.87915179
  exchange ACFDT corr.  =        -0.00897396  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6474
    SETDIJ:  cpu time      1.2320: real time      1.2384
    TRIAL :  cpu time     97.2532: real time     98.0563
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.2615: real time    100.0778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2401605E-03  (-0.1948776E-03)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0006818 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.69624888
  -exchange      EXHF   =        26.48750628
  -V(xc)+E(xc)   XCENC  =       -66.88777588
  PAW double counting   =     80280.03934577   -80199.27147945
  entropy T*S    EENTRO =        -0.00548822
  eigenvalues    EBANDS =       -34.89921585
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88121563 eV

  energy without entropy =      -10.87572742  energy(sigma->0) =      -10.87938623
  exchange ACFDT corr.  =        -0.00896802  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2320: real time      1.2377
    TRIAL :  cpu time     97.4430: real time     98.2500
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.4522: real time    100.2718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456058E-03  (-0.1004080E-03)
 number of electron      12.0000000 magnetization      -0.0000069
 augmentation part       -0.0006802 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.77428205
  -exchange      EXHF   =        26.48856908
  -V(xc)+E(xc)   XCENC  =       -66.88740262
  PAW double counting   =     80282.86246938   -80202.09463674
  entropy T*S    EENTRO =        -0.00550068
  eigenvalues    EBANDS =       -34.82271352
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88136124 eV

  energy without entropy =      -10.87586056  energy(sigma->0) =      -10.87952768
  exchange ACFDT corr.  =        -0.00895642  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2369: real time      1.2428
    TRIAL :  cpu time     97.3892: real time     98.1962
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.4030: real time    100.2225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7445949E-04  (-0.5532504E-04)
 number of electron      12.0000000 magnetization      -0.0000070
 augmentation part       -0.0006757 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.83513009
  -exchange      EXHF   =        26.48919317
  -V(xc)+E(xc)   XCENC  =       -66.88717328
  PAW double counting   =     80288.16984119   -80207.40199343
  entropy T*S    EENTRO =        -0.00550660
  eigenvalues    EBANDS =       -34.76279601
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88143570 eV

  energy without entropy =      -10.87592910  energy(sigma->0) =      -10.87960017
  exchange ACFDT corr.  =        -0.00894525  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2354: real time      1.2411
    TRIAL :  cpu time     97.1730: real time     97.9678
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.1851: real time     99.9925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4333539E-04  (-0.3646617E-04)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part       -0.0006688 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.85126479
  -exchange      EXHF   =        26.48927579
  -V(xc)+E(xc)   XCENC  =       -66.88713248
  PAW double counting   =     80295.60564670   -80214.83784868
  entropy T*S    EENTRO =        -0.00550794
  eigenvalues    EBANDS =       -34.74677242
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88147903 eV

  energy without entropy =      -10.87597110  energy(sigma->0) =      -10.87964306
  exchange ACFDT corr.  =        -0.00893782  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2360: real time      1.2413
    TRIAL :  cpu time     97.2051: real time     97.9914
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.2174: real time    100.0157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2947517E-04  (-0.2314918E-04)
 number of electron      12.0000000 magnetization      -0.0000074
 augmentation part       -0.0006607 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.83378937
  -exchange      EXHF   =        26.48900396
  -V(xc)+E(xc)   XCENC  =       -66.88721703
  PAW double counting   =     80304.37475297   -80223.60688739
  entropy T*S    EENTRO =        -0.00550779
  eigenvalues    EBANDS =       -34.76398715
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88150851 eV

  energy without entropy =      -10.87600072  energy(sigma->0) =      -10.87967258
  exchange ACFDT corr.  =        -0.00893351  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2370: real time      1.2424
    TRIAL :  cpu time     97.3558: real time     98.1442
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1334: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time     99.3712: real time    100.1718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1833489E-04  (-0.1275681E-04)
 number of electron      12.0000000 magnetization      -0.0000076
 augmentation part       -0.0006532 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.81050198
  -exchange      EXHF   =        26.48868319
  -V(xc)+E(xc)   XCENC  =       -66.88732323
  PAW double counting   =     80314.67761688   -80233.90968619
  entropy T*S    EENTRO =        -0.00550811
  eigenvalues    EBANDS =       -34.78693117
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88152684 eV

  energy without entropy =      -10.87601873  energy(sigma->0) =      -10.87969081
  exchange ACFDT corr.  =        -0.00893004  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2354: real time      1.2407
    TRIAL :  cpu time     97.5581: real time     98.3576
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.5698: real time    100.3816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009104E-04  (-0.6908432E-05)
 number of electron      12.0000000 magnetization      -0.0000078
 augmentation part       -0.0006476 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.79981260
  -exchange      EXHF   =        26.48851912
  -V(xc)+E(xc)   XCENC  =       -66.88738027
  PAW double counting   =     80325.05660380   -80244.28866314
  entropy T*S    EENTRO =        -0.00550919
  eigenvalues    EBANDS =       -34.79741917
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88153694 eV

  energy without entropy =      -10.87602774  energy(sigma->0) =      -10.87970054
  exchange ACFDT corr.  =        -0.00892607  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6473
    SETDIJ:  cpu time      1.2370: real time      1.2423
    TRIAL :  cpu time     97.3502: real time     98.1373
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.7955: real time     97.5950
    CHARGE:  cpu time      0.1312: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time    196.1585: real time    197.7571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5549737E-05  (-0.3869282E-05)
 number of electron      12.0000000 magnetization      -0.0000080
 augmentation part       -0.0006434 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.44269028
  -Hartree energ DENC   =      -509.80123624
  -exchange      EXHF   =        26.48859623
  -V(xc)+E(xc)   XCENC  =       -66.88738369
  PAW double counting   =     80333.91678775   -80253.14885562
  entropy T*S    EENTRO =        -0.00551048
  eigenvalues    EBANDS =       -34.79598954
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88154249 eV

  energy without entropy =      -10.87603200  energy(sigma->0) =      -10.87970566
  exchange ACFDT corr.  =        -0.00892173  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9152


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4722       2 -70.3919       3 -70.3926       4 -70.4725
 
 
 
 E-fermi :   2.6057     XC(G=0):  -4.7773     alpha+bet : -8.1680

 Fermi energy:         2.6057158924

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3561      1.00000
      2     -10.0373      1.00000
      3      -8.0319      1.00000
      4      -5.2223      1.00000
      5      -1.9200      1.00000
      6       1.9878      1.00006
      7       4.5123     -0.00000
      8       6.5109     -0.00000
      9       6.7183     -0.00000
     10      10.8287      0.00000
     11      10.8780      0.00000
     12      15.5436      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9859      1.00000
      2      -9.6654      1.00000
      3      -7.6568      1.00000
      4      -4.8379      1.00000
      5      -1.5411      1.00000
      6       2.3646      1.03540
      7       4.8295     -0.00000
      8       6.8191     -0.00000
      9       7.0179     -0.00000
     10      10.9232      0.00000
     11      11.3047      0.00000
     12      11.4445      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9859      1.00000
      2      -9.6654      1.00000
      3      -7.6568      1.00000
      4      -4.8379      1.00000
      5      -1.5411      1.00000
      6       2.3646      1.03540
      7       4.8295     -0.00000
      8       6.8191     -0.00000
      9       7.0179     -0.00000
     10      10.9231      0.00000
     11      11.1344      0.00000
     12      11.5815      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9859      1.00000
      2      -9.6654      1.00000
      3      -7.6568      1.00000
      4      -4.8379      1.00000
      5      -1.5411      1.00000
      6       2.3646      1.03540
      7       4.8295     -0.00000
      8       6.8191     -0.00000
      9       7.0179     -0.00000
     10      10.9231      0.00000
     11      11.1345      0.00000
     12      11.5821      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.5492      1.00000
      3      -6.5316      1.00000
      4      -3.6911      1.00000
      5      -0.4177      1.00000
      6       3.4018     -0.00000
      7       5.6779     -0.00000
      8       6.6473     -0.00000
      9       7.7167     -0.00000
     10       7.8697     -0.00000
     11       8.1190      0.00000
     12       9.5729      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.5492      1.00000
      3      -6.5316      1.00000
      4      -3.6911      1.00000
      5      -0.4177      1.00000
      6       3.4018     -0.00000
      7       5.6779     -0.00000
      8       6.6473     -0.00000
      9       7.7167     -0.00000
     10       7.8697     -0.00000
     11       8.1190      0.00000
     12       9.5729      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.5492      1.00000
      3      -6.5316      1.00000
      4      -3.6911      1.00000
      5      -0.4177      1.00000
      6       3.4018     -0.00000
      7       5.6779     -0.00000
      8       6.6473     -0.00000
      9       7.7167     -0.00000
     10       7.8697     -0.00000
     11       8.1190      0.00000
     12       9.5729      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0205      1.00000
      2      -6.6853      1.00000
      3      -4.6576      1.00000
      4      -1.8163      1.00000
      5       1.2175      1.00000
      6       2.1924      1.00647
      7       3.4439     -0.00000
      8       5.2204     -0.00000
      9       5.3863     -0.00000
     10       7.3884     -0.00000
     11       7.8679     -0.00000
     12      10.3974      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0205      1.00000
      2      -6.6853      1.00000
      3      -4.6576      1.00000
      4      -1.8163      1.00000
      5       1.2175      1.00000
      6       2.1924      1.00647
      7       3.4439     -0.00000
      8       5.2204     -0.00000
      9       5.3863     -0.00000
     10       7.3884     -0.00000
     11       7.8679     -0.00000
     12      10.3972      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0205      1.00000
      2      -6.6853      1.00000
      3      -4.6576      1.00000
      4      -1.8163      1.00000
      5       1.2175      1.00000
      6       2.1924      1.00647
      7       3.4439     -0.00000
      8       5.2204     -0.00000
      9       5.3863     -0.00000
     10       7.3884     -0.00000
     11       7.8679     -0.00000
     12      10.3974      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4159      1.00000
      2      -4.0753      1.00000
      3      -2.1050      1.00000
      4      -2.0865      1.00000
      5      -0.7475      1.00000
      6       0.8857      1.00000
      7       1.6387      1.00000
      8       4.0353     -0.00000
      9       4.2412     -0.00000
     10       7.0399     -0.00000
     11       7.5022     -0.00000
     12       9.8001      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4159      1.00000
      2      -4.0753      1.00000
      3      -2.1050      1.00000
      4      -2.0865      1.00000
      5      -0.7475      1.00000
      6       0.8857      1.00000
      7       1.6387      1.00000
      8       4.0353     -0.00000
      9       4.2412     -0.00000
     10       7.0399     -0.00000
     11       7.5022     -0.00000
     12       9.8001      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4159      1.00000
      2      -4.0753      1.00000
      3      -2.1050      1.00000
      4      -2.0865      1.00000
      5      -0.7475      1.00000
      6       0.8857      1.00000
      7       1.6387      1.00000
      8       4.0353     -0.00000
      9       4.2412     -0.00000
     10       7.0399     -0.00000
     11       7.5022     -0.00000
     12       9.8001      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2454      1.00000
      2      -8.9214      1.00000
      3      -6.9068      1.00000
      4      -4.0725      1.00000
      5      -0.7895      1.00000
      6       3.0773     -0.00214
      7       5.4434     -0.00000
      8       7.3939     -0.00000
      9       7.5463     -0.00000
     10       9.3195      0.00000
     11       9.3213      0.00000
     12      10.2510      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2454      1.00000
      2      -8.9214      1.00000
      3      -6.9068      1.00000
      4      -4.0725      1.00000
      5      -0.7895      1.00000
      6       3.0773     -0.00214
      7       5.4434     -0.00000
      8       7.3939     -0.00000
      9       7.5463     -0.00000
     10       9.3195      0.00000
     11       9.3213      0.00000
     12      10.2509      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2454      1.00000
      2      -8.9214      1.00000
      3      -6.9068      1.00000
      4      -4.0725      1.00000
      5      -0.7895      1.00000
      6       3.0773     -0.00214
      7       5.4434     -0.00000
      8       7.3939     -0.00000
      9       7.5463     -0.00000
     10       9.3195      0.00000
     11       9.3213      0.00000
     12      10.2510      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00629
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0352     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00629
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0352     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00630
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0352     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00629
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0352     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00630
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0352     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00629
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0352     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -3.5259      1.00000
      3      -2.2683      1.00000
      4      -2.2196      1.00000
      5      -0.5459      1.00000
      6       0.3279      1.00000
      7       2.6259      0.41667
      8       2.9818     -0.01147
      9       5.3641     -0.00000
     10       5.9358     -0.00000
     11       6.3655     -0.00000
     12       7.5567     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -3.5259      1.00000
      3      -2.2683      1.00000
      4      -2.2196      1.00000
      5      -0.5459      1.00000
      6       0.3279      1.00000
      7       2.6259      0.41667
      8       2.9818     -0.01147
      9       5.3641     -0.00000
     10       5.9358     -0.00000
     11       6.3655     -0.00000
     12       7.5567     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -3.5259      1.00000
      3      -2.2683      1.00000
      4      -2.2196      1.00000
      5      -0.5459      1.00000
      6       0.3279      1.00000
      7       2.6259      0.41669
      8       2.9818     -0.01147
      9       5.3641     -0.00000
     10       5.9358     -0.00000
     11       6.3655     -0.00000
     12       7.5567     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9055      1.00000
      2      -5.5657      1.00000
      3      -3.5402      1.00000
      4      -0.7287      1.00000
      5       2.1336      1.00213
      6       3.0677     -0.00256
      7       3.3787     -0.00000
      8       4.4104     -0.00000
      9       4.4400     -0.00000
     10       5.9102     -0.00000
     11       6.5501     -0.00000
     12       6.7529     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9055      1.00000
      2      -5.5657      1.00000
      3      -3.5402      1.00000
      4      -0.7287      1.00000
      5       2.1336      1.00213
      6       3.0677     -0.00256
      7       3.3787     -0.00000
      8       4.4104     -0.00000
      9       4.4400     -0.00000
     10       5.9102     -0.00000
     11       6.5501     -0.00000
     12       6.7529     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9055      1.00000
      2      -5.5657      1.00000
      3      -3.5402      1.00000
      4      -0.7287      1.00000
      5       2.1336      1.00213
      6       3.0677     -0.00256
      7       3.3787     -0.00000
      8       4.4104     -0.00000
      9       4.4400     -0.00000
     10       5.9102     -0.00000
     11       6.5501     -0.00000
     12       6.7529     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43140
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43141
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43142
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43141
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43142
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43140
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4238      1.00000
      2      -1.2980      1.00000
      3      -1.2980      1.00000
      4      -0.1032      1.00000
      5      -0.1008      1.00000
      6      -0.0418      1.00000
      7       1.6575      1.00000
      8       1.6576      1.00000
      9       3.1451     -0.00045
     10       4.8862     -0.00000
     11       5.2668     -0.00000
     12       5.2684     -0.00000
 Fermi energy:         2.6057158924

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3561      1.00000
      2     -10.0373      1.00000
      3      -8.0319      1.00000
      4      -5.2223      1.00000
      5      -1.9200      1.00000
      6       1.9878      1.00006
      7       4.5123     -0.00000
      8       6.5109     -0.00000
      9       6.7183     -0.00000
     10      10.8287      0.00000
     11      10.8780      0.00000
     12      15.5596      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9859      1.00000
      2      -9.6654      1.00000
      3      -7.6568      1.00000
      4      -4.8379      1.00000
      5      -1.5411      1.00000
      6       2.3646      1.03540
      7       4.8295     -0.00000
      8       6.8191     -0.00000
      9       7.0179     -0.00000
     10      10.9231      0.00000
     11      11.1342      0.00000
     12      11.5809      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9859      1.00000
      2      -9.6654      1.00000
      3      -7.6568      1.00000
      4      -4.8379      1.00000
      5      -1.5411      1.00000
      6       2.3646      1.03540
      7       4.8295     -0.00000
      8       6.8191     -0.00000
      9       7.0179     -0.00000
     10      10.9231      0.00000
     11      11.1342      0.00000
     12      11.5809      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9859      1.00000
      2      -9.6654      1.00000
      3      -7.6568      1.00000
      4      -4.8379      1.00000
      5      -1.5411      1.00000
      6       2.3646      1.03540
      7       4.8295     -0.00000
      8       6.8191     -0.00000
      9       7.0179     -0.00000
     10      10.9231      0.00000
     11      11.1342      0.00000
     12      11.5809      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.5492      1.00000
      3      -6.5316      1.00000
      4      -3.6911      1.00000
      5      -0.4177      1.00000
      6       3.4018     -0.00000
      7       5.6779     -0.00000
      8       6.6473     -0.00000
      9       7.7167     -0.00000
     10       7.8697     -0.00000
     11       8.1190      0.00000
     12       9.5729      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.5492      1.00000
      3      -6.5316      1.00000
      4      -3.6911      1.00000
      5      -0.4177      1.00000
      6       3.4018     -0.00000
      7       5.6779     -0.00000
      8       6.6473     -0.00000
      9       7.7167     -0.00000
     10       7.8697     -0.00000
     11       8.1190      0.00000
     12       9.5729      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.5492      1.00000
      3      -6.5316      1.00000
      4      -3.6911      1.00000
      5      -0.4177      1.00000
      6       3.4018     -0.00000
      7       5.6779     -0.00000
      8       6.6473     -0.00000
      9       7.7167     -0.00000
     10       7.8697     -0.00000
     11       8.1190      0.00000
     12       9.5729      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0205      1.00000
      2      -6.6853      1.00000
      3      -4.6576      1.00000
      4      -1.8163      1.00000
      5       1.2175      1.00000
      6       2.1924      1.00647
      7       3.4439     -0.00000
      8       5.2204     -0.00000
      9       5.3862     -0.00000
     10       7.3883     -0.00000
     11       7.8679     -0.00000
     12      10.3961      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0205      1.00000
      2      -6.6853      1.00000
      3      -4.6576      1.00000
      4      -1.8163      1.00000
      5       1.2175      1.00000
      6       2.1924      1.00647
      7       3.4439     -0.00000
      8       5.2204     -0.00000
      9       5.3862     -0.00000
     10       7.3883     -0.00000
     11       7.8679     -0.00000
     12      10.3960      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0205      1.00000
      2      -6.6853      1.00000
      3      -4.6576      1.00000
      4      -1.8163      1.00000
      5       1.2175      1.00000
      6       2.1924      1.00647
      7       3.4439     -0.00000
      8       5.2204     -0.00000
      9       5.3862     -0.00000
     10       7.3883     -0.00000
     11       7.8679     -0.00000
     12      10.3972      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4159      1.00000
      2      -4.0753      1.00000
      3      -2.1050      1.00000
      4      -2.0865      1.00000
      5      -0.7475      1.00000
      6       0.8857      1.00000
      7       1.6387      1.00000
      8       4.0353     -0.00000
      9       4.2412     -0.00000
     10       7.0399     -0.00000
     11       7.5022     -0.00000
     12       9.8001      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4159      1.00000
      2      -4.0753      1.00000
      3      -2.1050      1.00000
      4      -2.0865      1.00000
      5      -0.7475      1.00000
      6       0.8857      1.00000
      7       1.6387      1.00000
      8       4.0353     -0.00000
      9       4.2412     -0.00000
     10       7.0399     -0.00000
     11       7.5022     -0.00000
     12       9.8001      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4159      1.00000
      2      -4.0753      1.00000
      3      -2.1050      1.00000
      4      -2.0865      1.00000
      5      -0.7475      1.00000
      6       0.8857      1.00000
      7       1.6387      1.00000
      8       4.0353     -0.00000
      9       4.2412     -0.00000
     10       7.0399     -0.00000
     11       7.5022     -0.00000
     12       9.8001      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2454      1.00000
      2      -8.9214      1.00000
      3      -6.9068      1.00000
      4      -4.0725      1.00000
      5      -0.7895      1.00000
      6       3.0773     -0.00214
      7       5.4434     -0.00000
      8       7.3939     -0.00000
      9       7.5463     -0.00000
     10       9.3195      0.00000
     11       9.3213      0.00000
     12      10.2510      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2454      1.00000
      2      -8.9214      1.00000
      3      -6.9068      1.00000
      4      -4.0725      1.00000
      5      -0.7895      1.00000
      6       3.0773     -0.00214
      7       5.4434     -0.00000
      8       7.3939     -0.00000
      9       7.5463     -0.00000
     10       9.3195      0.00000
     11       9.3213      0.00000
     12      10.2510      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2454      1.00000
      2      -8.9214      1.00000
      3      -6.9068      1.00000
      4      -4.0725      1.00000
      5      -0.7895      1.00000
      6       3.0773     -0.00214
      7       5.4434     -0.00000
      8       7.3939     -0.00000
      9       7.5463     -0.00000
     10       9.3195      0.00000
     11       9.3213      0.00000
     12      10.2516      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7629      1.00000
      2      -7.4315      1.00000
      3      -5.4071      1.00000
      4      -2.5571      1.00000
      5       0.6719      1.00000
      6       4.0232     -0.00000
      7       4.9038     -0.00000
      8       5.8774     -0.00000
      9       6.7008     -0.00000
     10       7.5058     -0.00000
     11       7.6492     -0.00000
     12       8.7603      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00630
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0351     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00630
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0351     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00630
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0351     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00630
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0351     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00630
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0351     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5331      1.00000
      2      -5.1923      1.00000
      3      -3.1700      1.00000
      4      -0.5045      1.00000
      5       0.2403      1.00000
      6       1.6293      1.00000
      7       3.0199     -0.00630
      8       3.6175     -0.00000
      9       5.8411     -0.00000
     10       6.4221     -0.00000
     11       6.9422     -0.00000
     12       8.0351     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -3.5259      1.00000
      3      -2.2683      1.00000
      4      -2.2196      1.00000
      5      -0.5459      1.00000
      6       0.3279      1.00000
      7       2.6259      0.41673
      8       2.9818     -0.01147
      9       5.3641     -0.00000
     10       5.9358     -0.00000
     11       6.3655     -0.00000
     12       7.5567     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -3.5259      1.00000
      3      -2.2683      1.00000
      4      -2.2196      1.00000
      5      -0.5459      1.00000
      6       0.3279      1.00000
      7       2.6259      0.41673
      8       2.9818     -0.01147
      9       5.3641     -0.00000
     10       5.9358     -0.00000
     11       6.3655     -0.00000
     12       7.5567     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5833      1.00000
      2      -3.5259      1.00000
      3      -2.2683      1.00000
      4      -2.2196      1.00000
      5      -0.5459      1.00000
      6       0.3279      1.00000
      7       2.6259      0.41671
      8       2.9818     -0.01147
      9       5.3641     -0.00000
     10       5.9358     -0.00000
     11       6.3655     -0.00000
     12       7.5567     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9056      1.00000
      2      -5.5657      1.00000
      3      -3.5402      1.00000
      4      -0.7287      1.00000
      5       2.1336      1.00213
      6       3.0677     -0.00256
      7       3.3787     -0.00000
      8       4.4104     -0.00000
      9       4.4400     -0.00000
     10       5.9102     -0.00000
     11       6.5501     -0.00000
     12       6.7529     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9056      1.00000
      2      -5.5657      1.00000
      3      -3.5402      1.00000
      4      -0.7287      1.00000
      5       2.1336      1.00213
      6       3.0677     -0.00256
      7       3.3787     -0.00000
      8       4.4104     -0.00000
      9       4.4400     -0.00000
     10       5.9102     -0.00000
     11       6.5501     -0.00000
     12       6.7529     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9056      1.00000
      2      -5.5657      1.00000
      3      -3.5402      1.00000
      4      -0.7287      1.00000
      5       2.1336      1.00213
      6       3.0677     -0.00256
      7       3.3787     -0.00000
      8       4.4104     -0.00000
      9       4.4400     -0.00000
     10       5.9102     -0.00000
     11       6.5501     -0.00000
     12       6.7529     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43145
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43145
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43143
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43144
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43143
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2987      1.00000
      2      -2.9597      1.00000
      3      -1.0279      1.00000
      4      -0.9782      1.00000
      5       0.3364      1.00000
      6       1.7602      1.00000
      7       2.2687      1.01934
      8       2.6215      0.43145
      9       3.8866     -0.00000
     10       5.1522     -0.00000
     11       5.3896     -0.00000
     12       5.9739     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4238      1.00000
      2      -1.2980      1.00000
      3      -1.2980      1.00000
      4      -0.1033      1.00000
      5      -0.1008      1.00000
      6      -0.0418      1.00000
      7       1.6575      1.00000
      8       1.6576      1.00000
      9       3.1451     -0.00045
     10       4.8862     -0.00000
     11       5.2668     -0.00000
     12       5.2684     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.572 -61.728  -0.000  -0.048  -0.000   0.000  -0.028   0.000
-61.728  32.970   0.000   0.017   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.122  -0.000  -0.000  -0.329   0.000   0.000
 -0.048   0.017  -0.000   1.664   0.000   0.000  -0.256  -0.000
 -0.000   0.000  -0.000   0.000   2.122   0.000  -0.000  -0.329
  0.000  -0.000  -0.329   0.000   0.000   0.051  -0.000  -0.000
 -0.028   0.016   0.000  -0.256  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 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      0.0014: real time      0.0014
    FORHF :  cpu time     79.9195: real time     80.4840
    FORNL :  cpu time      0.3278: real time      0.3326
    FORCOR:  cpu time      1.8788: real time      1.8897
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.144E-05 -.837E-06 0.156E+03   0.399E-13 0.246E-13 -.155E+03   0.153E-05 0.825E-06 -.127E+01
   0.182E-05 0.122E-05 0.526E+02   -.136E-12 -.812E-13 -.524E+02   -.177E-05 -.104E-05 0.120E-01
   0.410E-06 0.244E-05 -.526E+02   0.136E-12 0.870E-13 0.525E+02   -.381E-06 -.298E-05 -.277E-04
   -.116E-05 0.968E-07 -.156E+03   -.390E-13 -.255E-13 0.155E+03   0.154E-05 -.964E-07 0.126E+01
 -----------------------------------------------------------------------------------------------
   -.169E-05 0.236E-05 0.353E-03   0.721E-15 0.484E-14 -.284E-13   0.918E-06 -.329E-05 -.101E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.006099
      1.42873      0.82488      2.34428         0.000000      0.000000      0.135654
      2.85746      1.64976      4.65503         0.000001     -0.000000     -0.131150
      0.00000      0.00000      7.00142        -0.000001     -0.000001      0.001595
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000731


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88154249 eV

  energy  without entropy=      -10.87603200  energy(sigma->0) =      -10.87970566
 
 d Force = 0.4127523E-02[ 0.299E-02, 0.527E-02]  d Energy = 0.4193062E-02-0.655E-04
 d Force =-0.8408771E+00[-0.847E+00,-0.835E+00]  d Ewald  =-0.8408807E+00 0.361E-05


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


    POTLOK:  cpu time      1.8720: real time      1.8828


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.172E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2460
 eigenvalue spectrum of G is  2.2460


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


    WAVPRE:  cpu time      0.0054: real time      0.0655
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0330: real time      0.0332
    POTLOK:  cpu time      1.8746: real time      1.8860
    EDDIAG:  cpu time     96.7890: real time     97.5772
    CHARGE:  cpu time      0.1315: real time      0.1328
 writing wavefunctions
     LOOP+:  cpu time   1571.1174: real time   1584.0977


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


    POTLOK:  cpu time      0.6432: real time      0.6486
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time     97.0342: real time     97.8133
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.0517: real time     99.8436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8132295E-02  (-0.5578084E-02)
 number of electron      12.0000000 magnetization      -0.0000093
 augmentation part       -0.0007584 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.50399440
  -exchange      EXHF   =        26.49270970
  -V(xc)+E(xc)   XCENC  =       -66.88619592
  PAW double counting   =     80266.74381754   -80185.97643981
  entropy T*S    EENTRO =        -0.00574084
  eigenvalues    EBANDS =       -34.58931849
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87340464 eV

  energy without entropy =      -10.86766380  energy(sigma->0) =      -10.87149103
  exchange ACFDT corr.  =        -0.00863643  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6480
    SETDIJ:  cpu time      1.2367: real time      1.2421
    TRIAL :  cpu time     97.2326: real time     98.0204
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.2460: real time    100.0459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4555105E-02  (-0.4275679E-02)
 number of electron      12.0000000 magnetization      -0.0000094
 augmentation part       -0.0007377 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.53738118
  -exchange      EXHF   =        26.49150175
  -V(xc)+E(xc)   XCENC  =       -66.88686728
  PAW double counting   =     80264.31284435   -80183.54538216
  entropy T*S    EENTRO =        -0.00573358
  eigenvalues    EBANDS =       -34.55869969
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87795975 eV

  energy without entropy =      -10.87222616  energy(sigma->0) =      -10.87604855
  exchange ACFDT corr.  =        -0.00860729  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2367: real time      1.2421
    TRIAL :  cpu time     97.1599: real time     97.9583
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.1745: real time     99.9852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3066201E-02  (-0.1772119E-02)
 number of electron      12.0000000 magnetization      -0.0000096
 augmentation part       -0.0007259 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.45334988
  -exchange      EXHF   =        26.49012708
  -V(xc)+E(xc)   XCENC  =       -66.88763681
  PAW double counting   =     80258.26826783   -80177.50075454
  entropy T*S    EENTRO =        -0.00573392
  eigenvalues    EBANDS =       -34.64371136
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88102595 eV

  energy without entropy =      -10.87529203  energy(sigma->0) =      -10.87911464
  exchange ACFDT corr.  =        -0.00860051  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2371: real time      1.2429
    TRIAL :  cpu time     97.2239: real time     98.0230
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.2373: real time    100.0490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198557E-02  (-0.7859350E-03)
 number of electron      12.0000000 magnetization      -0.0000098
 augmentation part       -0.0007173 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.28171361
  -exchange      EXHF   =        26.48957584
  -V(xc)+E(xc)   XCENC  =       -66.88804422
  PAW double counting   =     80252.24396260   -80171.47643300
  entropy T*S    EENTRO =        -0.00574317
  eigenvalues    EBANDS =       -34.81560350
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88222450 eV

  energy without entropy =      -10.87648134  energy(sigma->0) =      -10.88031011
  exchange ACFDT corr.  =        -0.00860564  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2360: real time      1.2419
    TRIAL :  cpu time     97.1536: real time     97.9474
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1664: real time     99.9729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5683868E-03  (-0.4919521E-03)
 number of electron      12.0000000 magnetization      -0.0000100
 augmentation part       -0.0007085 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.16742163
  -exchange      EXHF   =        26.49005531
  -V(xc)+E(xc)   XCENC  =       -66.88798678
  PAW double counting   =     80251.90756294   -80171.14008822
  entropy T*S    EENTRO =        -0.00575779
  eigenvalues    EBANDS =       -34.93093666
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88279289 eV

  energy without entropy =      -10.87703510  energy(sigma->0) =      -10.88087363
  exchange ACFDT corr.  =        -0.00861018  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2363: real time      1.2417
    TRIAL :  cpu time     96.8881: real time     97.6771
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1322: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     98.9013: real time     99.7025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3795936E-03  (-0.3110441E-03)
 number of electron      12.0000000 magnetization      -0.0000102
 augmentation part       -0.0006997 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.18318652
  -exchange      EXHF   =        26.49119686
  -V(xc)+E(xc)   XCENC  =       -66.88761742
  PAW double counting   =     80258.66308128   -80177.89570383
  entropy T*S    EENTRO =        -0.00577181
  eigenvalues    EBANDS =       -34.91695037
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88317248 eV

  energy without entropy =      -10.87740067  energy(sigma->0) =      -10.88124855
  exchange ACFDT corr.  =        -0.00860092  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2371: real time      1.2426
    TRIAL :  cpu time     97.2321: real time     98.0216
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.2458: real time    100.0476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2370730E-03  (-0.1689706E-03)
 number of electron      12.0000000 magnetization      -0.0000105
 augmentation part       -0.0006905 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.27967896
  -exchange      EXHF   =        26.49239819
  -V(xc)+E(xc)   XCENC  =       -66.88718447
  PAW double counting   =     80270.34043405   -80189.57306200
  entropy T*S    EENTRO =        -0.00578049
  eigenvalues    EBANDS =       -34.82230986
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88340956 eV

  energy without entropy =      -10.87762906  energy(sigma->0) =      -10.88148272
  exchange ACFDT corr.  =        -0.00858073  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2363: real time      1.2417
    TRIAL :  cpu time     97.1624: real time     97.9504
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1324: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.1759: real time     99.9762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272490E-03  (-0.9320109E-04)
 number of electron      12.0000000 magnetization      -0.0000107
 augmentation part       -0.0006794 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.36684970
  -exchange      EXHF   =        26.49315632
  -V(xc)+E(xc)   XCENC  =       -66.88690096
  PAW double counting   =     80284.42574167   -80203.65834892
  entropy T*S    EENTRO =        -0.00578284
  eigenvalues    EBANDS =       -34.73632003
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88353681 eV

  energy without entropy =      -10.87775397  energy(sigma->0) =      -10.88160919
  exchange ACFDT corr.  =        -0.00855988  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2359: real time      1.2413
    TRIAL :  cpu time     97.2844: real time     98.0761
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.2964: real time    100.1003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7366824E-04  (-0.6099680E-04)
 number of electron      12.0000000 magnetization      -0.0000109
 augmentation part       -0.0006667 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.39410103
  -exchange      EXHF   =        26.49327494
  -V(xc)+E(xc)   XCENC  =       -66.88684100
  PAW double counting   =     80299.78797564   -80219.02058279
  entropy T*S    EENTRO =        -0.00578094
  eigenvalues    EBANDS =       -34.70931871
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88361047 eV

  energy without entropy =      -10.87782953  energy(sigma->0) =      -10.88168349
  exchange ACFDT corr.  =        -0.00854492  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2355: real time      1.2410
    TRIAL :  cpu time     97.1044: real time     97.9003
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.1164: real time     99.9245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4955067E-04  (-0.3839039E-04)
 number of electron      12.0000000 magnetization      -0.0000112
 augmentation part       -0.0006543 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.37130390
  -exchange      EXHF   =        26.49294720
  -V(xc)+E(xc)   XCENC  =       -66.88693884
  PAW double counting   =     80315.50605761   -80234.73864567
  entropy T*S    EENTRO =        -0.00577773
  eigenvalues    EBANDS =       -34.73176080
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88366002 eV

  energy without entropy =      -10.87788229  energy(sigma->0) =      -10.88173411
  exchange ACFDT corr.  =        -0.00853550  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2358: real time      1.2411
    TRIAL :  cpu time     97.1862: real time     97.9770
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1990: real time    100.0019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3060096E-04  (-0.2115243E-04)
 number of electron      12.0000000 magnetization      -0.0000114
 augmentation part       -0.0006430 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.33845847
  -exchange      EXHF   =        26.49254951
  -V(xc)+E(xc)   XCENC  =       -66.88706610
  PAW double counting   =     80330.75962665   -80249.99211978
  entropy T*S    EENTRO =        -0.00577510
  eigenvalues    EBANDS =       -34.76421001
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88369063 eV

  energy without entropy =      -10.87791552  energy(sigma->0) =      -10.88176559
  exchange ACFDT corr.  =        -0.00852794  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2329: real time      1.2384
    TRIAL :  cpu time     97.5070: real time     98.3096
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1308: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     99.5157: real time    100.3306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1681453E-04  (-0.1135689E-04)
 number of electron      12.0000000 magnetization      -0.0000117
 augmentation part       -0.0006342 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.32373254
  -exchange      EXHF   =        26.49234323
  -V(xc)+E(xc)   XCENC  =       -66.88713373
  PAW double counting   =     80345.69015842   -80264.92265156
  entropy T*S    EENTRO =        -0.00577347
  eigenvalues    EBANDS =       -34.77868146
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88370744 eV

  energy without entropy =      -10.87793397  energy(sigma->0) =      -10.88178295
  exchange ACFDT corr.  =        -0.00851980  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6495
    SETDIJ:  cpu time      1.2350: real time      1.2404
    TRIAL :  cpu time     97.1466: real time     97.9436
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.6961: real time     97.4808
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time    195.8554: real time    197.4493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9093768E-05  (-0.6123267E-05)
 number of electron      12.0000000 magnetization      -0.0000119
 augmentation part       -0.0006275 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.94233216
  -Hartree energ DENC   =      -511.32682176
  -exchange      EXHF   =        26.49243345
  -V(xc)+E(xc)   XCENC  =       -66.88713552
  PAW double counting   =     80358.81961859   -80278.05210285
  entropy T*S    EENTRO =        -0.00577241
  eigenvalues    EBANDS =       -34.77561026
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88371653 eV

  energy without entropy =      -10.87794413  energy(sigma->0) =      -10.88179240
  exchange ACFDT corr.  =        -0.00851123  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9355


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4737       2 -70.3826       3 -70.3833       4 -70.4748
 
 
 
 E-fermi :   2.6058     XC(G=0):  -4.7771     alpha+bet : -8.1680

 Fermi energy:         2.6057738533

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3750      1.00000
      2      -9.9916      1.00000
      3      -8.0571      1.00000
      4      -5.2150      1.00000
      5      -1.9197      1.00000
      6       2.0020      1.00008
      7       4.5036     -0.00000
      8       6.5143     -0.00000
      9       6.7095     -0.00000
     10      10.8310      0.00000
     11      10.8756      0.00000
     12      15.5135      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -9.6196      1.00000
      3      -7.6821      1.00000
      4      -4.8305      1.00000
      5      -1.5409      1.00000
      6       2.3784      1.03414
      7       4.8212     -0.00000
      8       6.8222     -0.00000
      9       7.0097     -0.00000
     10      10.9134      0.00000
     11      11.1357      0.00000
     12      11.5763      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -9.6196      1.00000
      3      -7.6821      1.00000
      4      -4.8305      1.00000
      5      -1.5409      1.00000
      6       2.3784      1.03414
      7       4.8212     -0.00000
      8       6.8222     -0.00000
      9       7.0097     -0.00000
     10      10.9134      0.00000
     11      11.1347      0.00000
     12      11.5758      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -9.6196      1.00000
      3      -7.6821      1.00000
      4      -4.8305      1.00000
      5      -1.5409      1.00000
      6       2.3784      1.03414
      7       4.8212     -0.00000
      8       6.8222     -0.00000
      9       7.0097     -0.00000
     10      10.9134      0.00000
     11      11.1347      0.00000
     12      11.5759      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8943      1.00000
      2      -8.5029      1.00000
      3      -6.5572      1.00000
      4      -3.6834      1.00000
      5      -0.4176      1.00000
      6       3.4136     -0.00000
      7       5.6719     -0.00000
      8       6.6282     -0.00000
      9       7.7365     -0.00000
     10       7.8952     -0.00000
     11       8.1098      0.00000
     12       9.5519      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8943      1.00000
      2      -8.5029      1.00000
      3      -6.5572      1.00000
      4      -3.6834      1.00000
      5      -0.4176      1.00000
      6       3.4136     -0.00000
      7       5.6719     -0.00000
      8       6.6282     -0.00000
      9       7.7365     -0.00000
     10       7.8952     -0.00000
     11       8.1098      0.00000
     12       9.5519      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8943      1.00000
      2      -8.5029      1.00000
      3      -6.5572      1.00000
      4      -3.6834      1.00000
      5      -0.4176      1.00000
      6       3.4136     -0.00000
      7       5.6719     -0.00000
      8       6.6282     -0.00000
      9       7.7365     -0.00000
     10       7.8952     -0.00000
     11       8.1098      0.00000
     12       9.5519      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0404      1.00000
      2      -6.6382      1.00000
      3      -4.6836      1.00000
      4      -1.8080      1.00000
      5       1.2146      1.00000
      6       2.1743      1.00471
      7       3.4911     -0.00000
      8       5.2109     -0.00000
      9       5.3836     -0.00000
     10       7.3824     -0.00000
     11       7.8741     -0.00000
     12      10.3757      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0404      1.00000
      2      -6.6382      1.00000
      3      -4.6836      1.00000
      4      -1.8080      1.00000
      5       1.2146      1.00000
      6       2.1743      1.00471
      7       3.4911     -0.00000
      8       5.2109     -0.00000
      9       5.3836     -0.00000
     10       7.3824     -0.00000
     11       7.8741     -0.00000
     12      10.3752      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0404      1.00000
      2      -6.6382      1.00000
      3      -4.6836      1.00000
      4      -1.8080      1.00000
      5       1.2146      1.00000
      6       2.1743      1.00471
      7       3.4911     -0.00000
      8       5.2109     -0.00000
      9       5.3836     -0.00000
     10       7.3824     -0.00000
     11       7.8741     -0.00000
     12      10.3757      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4368      1.00000
      2      -4.0271      1.00000
      3      -2.1327      1.00000
      4      -2.1044      1.00000
      5      -0.7034      1.00000
      6       0.8825      1.00000
      7       1.6263      1.00000
      8       4.0301     -0.00000
      9       4.2550     -0.00000
     10       7.0446     -0.00000
     11       7.5096     -0.00000
     12       9.7782      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4368      1.00000
      2      -4.0271      1.00000
      3      -2.1327      1.00000
      4      -2.1044      1.00000
      5      -0.7034      1.00000
      6       0.8825      1.00000
      7       1.6263      1.00000
      8       4.0301     -0.00000
      9       4.2550     -0.00000
     10       7.0446     -0.00000
     11       7.5096     -0.00000
     12       9.7782      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4368      1.00000
      2      -4.0271      1.00000
      3      -2.1327      1.00000
      4      -2.1044      1.00000
      5      -0.7034      1.00000
      6       0.8825      1.00000
      7       1.6263      1.00000
      8       4.0301     -0.00000
      9       4.2550     -0.00000
     10       7.0446     -0.00000
     11       7.5096     -0.00000
     12       9.7782      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2646      1.00000
      2      -8.8753      1.00000
      3      -6.9323      1.00000
      4      -4.0649      1.00000
      5      -0.7893      1.00000
      6       3.0902     -0.00163
      7       5.4359     -0.00000
      8       7.3938     -0.00000
      9       7.5409     -0.00000
     10       9.2974      0.00000
     11       9.2992      0.00000
     12      10.2936      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2646      1.00000
      2      -8.8753      1.00000
      3      -6.9323      1.00000
      4      -4.0649      1.00000
      5      -0.7893      1.00000
      6       3.0902     -0.00163
      7       5.4359     -0.00000
      8       7.3938     -0.00000
      9       7.5409     -0.00000
     10       9.2974      0.00000
     11       9.2992      0.00000
     12      10.2936      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2646      1.00000
      2      -8.8753      1.00000
      3      -6.9323      1.00000
      4      -4.0649      1.00000
      5      -0.7893      1.00000
      6       3.0902     -0.00163
      7       5.4359     -0.00000
      8       7.3938     -0.00000
      9       7.5409     -0.00000
     10       9.2974      0.00000
     11       9.2992      0.00000
     12      10.2937      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6720      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6720      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6720      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6720      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6720      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6720      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5974      1.00000
      2      -3.5560      1.00000
      3      -2.2160      1.00000
      4      -2.1768      1.00000
      5      -0.5698      1.00000
      6       0.2994      1.00000
      7       2.6401      0.35962
      8       2.9845     -0.01101
      9       5.3642     -0.00000
     10       5.9356     -0.00000
     11       6.3480     -0.00000
     12       7.5991     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5974      1.00000
      2      -3.5560      1.00000
      3      -2.2160      1.00000
      4      -2.1768      1.00000
      5      -0.5698      1.00000
      6       0.2994      1.00000
      7       2.6401      0.35962
      8       2.9845     -0.01101
      9       5.3642     -0.00000
     10       5.9356     -0.00000
     11       6.3480     -0.00000
     12       7.5991     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5974      1.00000
      2      -3.5560      1.00000
      3      -2.2160      1.00000
      4      -2.1768      1.00000
      5      -0.5698      1.00000
      6       0.2994      1.00000
      7       2.6401      0.35963
      8       2.9845     -0.01101
      9       5.3642     -0.00000
     10       5.9356     -0.00000
     11       6.3480     -0.00000
     12       7.5991     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9261      1.00000
      2      -5.5183      1.00000
      3      -3.5667      1.00000
      4      -0.7204      1.00000
      5       2.1301      1.00198
      6       3.0396     -0.00438
      7       3.3679     -0.00000
      8       4.4557     -0.00000
      9       4.4819     -0.00000
     10       5.8919     -0.00000
     11       6.5639     -0.00000
     12       6.7240     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9261      1.00000
      2      -5.5183      1.00000
      3      -3.5667      1.00000
      4      -0.7204      1.00000
      5       2.1301      1.00198
      6       3.0396     -0.00438
      7       3.3679     -0.00000
      8       4.4557     -0.00000
      9       4.4819     -0.00000
     10       5.8919     -0.00000
     11       6.5639     -0.00000
     12       6.7240     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9261      1.00000
      2      -5.5183      1.00000
      3      -3.5667      1.00000
      4      -0.7204      1.00000
      5       2.1301      1.00198
      6       3.0396     -0.00438
      7       3.3679     -0.00000
      8       4.4557     -0.00000
      9       4.4819     -0.00000
     10       5.8919     -0.00000
     11       6.5639     -0.00000
     12       6.7240     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46307
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46307
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46308
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46308
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46308
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46307
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4314      1.00000
      2      -1.3307      1.00000
      3      -1.3306      1.00000
      4      -0.0624      1.00000
      5      -0.0605      1.00000
      6       0.0178      1.00000
      7       1.6334      1.00000
      8       1.6338      1.00000
      9       3.1146     -0.00093
     10       4.8913     -0.00000
     11       5.2761     -0.00000
     12       5.2776     -0.00000
 Fermi energy:         2.6057738533

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3750      1.00000
      2      -9.9916      1.00000
      3      -8.0571      1.00000
      4      -5.2150      1.00000
      5      -1.9197      1.00000
      6       2.0020      1.00008
      7       4.5036     -0.00000
      8       6.5143     -0.00000
      9       6.7095     -0.00000
     10      10.8310      0.00000
     11      10.8756      0.00000
     12      15.5511      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -9.6196      1.00000
      3      -7.6821      1.00000
      4      -4.8305      1.00000
      5      -1.5409      1.00000
      6       2.3784      1.03414
      7       4.8212     -0.00000
      8       6.8222     -0.00000
      9       7.0097     -0.00000
     10      10.9134      0.00000
     11      11.1346      0.00000
     12      11.5757      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -9.6196      1.00000
      3      -7.6821      1.00000
      4      -4.8305      1.00000
      5      -1.5409      1.00000
      6       2.3784      1.03414
      7       4.8212     -0.00000
      8       6.8222     -0.00000
      9       7.0097     -0.00000
     10      10.9134      0.00000
     11      11.1346      0.00000
     12      11.5757      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0049      1.00000
      2      -9.6196      1.00000
      3      -7.6821      1.00000
      4      -4.8305      1.00000
      5      -1.5409      1.00000
      6       2.3784      1.03414
      7       4.8212     -0.00000
      8       6.8222     -0.00000
      9       7.0097     -0.00000
     10      10.9134      0.00000
     11      11.1346      0.00000
     12      11.5757      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8943      1.00000
      2      -8.5029      1.00000
      3      -6.5572      1.00000
      4      -3.6834      1.00000
      5      -0.4176      1.00000
      6       3.4136     -0.00000
      7       5.6719     -0.00000
      8       6.6282     -0.00000
      9       7.7365     -0.00000
     10       7.8952     -0.00000
     11       8.1098      0.00000
     12       9.5519      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8943      1.00000
      2      -8.5029      1.00000
      3      -6.5572      1.00000
      4      -3.6834      1.00000
      5      -0.4176      1.00000
      6       3.4136     -0.00000
      7       5.6719     -0.00000
      8       6.6282     -0.00000
      9       7.7365     -0.00000
     10       7.8952     -0.00000
     11       8.1098      0.00000
     12       9.5519      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8943      1.00000
      2      -8.5029      1.00000
      3      -6.5572      1.00000
      4      -3.6834      1.00000
      5      -0.4176      1.00000
      6       3.4136     -0.00000
      7       5.6719     -0.00000
      8       6.6282     -0.00000
      9       7.7365     -0.00000
     10       7.8952     -0.00000
     11       8.1098      0.00000
     12       9.5519      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0404      1.00000
      2      -6.6382      1.00000
      3      -4.6836      1.00000
      4      -1.8080      1.00000
      5       1.2146      1.00000
      6       2.1742      1.00471
      7       3.4911     -0.00000
      8       5.2109     -0.00000
      9       5.3836     -0.00000
     10       7.3824     -0.00000
     11       7.8741     -0.00000
     12      10.3713      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0404      1.00000
      2      -6.6382      1.00000
      3      -4.6836      1.00000
      4      -1.8080      1.00000
      5       1.2146      1.00000
      6       2.1742      1.00471
      7       3.4911     -0.00000
      8       5.2109     -0.00000
      9       5.3836     -0.00000
     10       7.3824     -0.00000
     11       7.8741     -0.00000
     12      10.3706      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0404      1.00000
      2      -6.6382      1.00000
      3      -4.6836      1.00000
      4      -1.8080      1.00000
      5       1.2146      1.00000
      6       2.1742      1.00471
      7       3.4911     -0.00000
      8       5.2109     -0.00000
      9       5.3836     -0.00000
     10       7.3824     -0.00000
     11       7.8741     -0.00000
     12      10.3748      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4368      1.00000
      2      -4.0272      1.00000
      3      -2.1327      1.00000
      4      -2.1044      1.00000
      5      -0.7034      1.00000
      6       0.8825      1.00000
      7       1.6263      1.00000
      8       4.0301     -0.00000
      9       4.2550     -0.00000
     10       7.0446     -0.00000
     11       7.5096     -0.00000
     12       9.7782      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4368      1.00000
      2      -4.0272      1.00000
      3      -2.1327      1.00000
      4      -2.1044      1.00000
      5      -0.7034      1.00000
      6       0.8825      1.00000
      7       1.6263      1.00000
      8       4.0301     -0.00000
      9       4.2550     -0.00000
     10       7.0446     -0.00000
     11       7.5096     -0.00000
     12       9.7782      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4368      1.00000
      2      -4.0272      1.00000
      3      -2.1327      1.00000
      4      -2.1044      1.00000
      5      -0.7034      1.00000
      6       0.8825      1.00000
      7       1.6263      1.00000
      8       4.0301     -0.00000
      9       4.2550     -0.00000
     10       7.0446     -0.00000
     11       7.5096     -0.00000
     12       9.7782      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2646      1.00000
      2      -8.8753      1.00000
      3      -6.9323      1.00000
      4      -4.0649      1.00000
      5      -0.7893      1.00000
      6       3.0902     -0.00163
      7       5.4359     -0.00000
      8       7.3938     -0.00000
      9       7.5409     -0.00000
     10       9.2973      0.00000
     11       9.2992      0.00000
     12      10.2937      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2646      1.00000
      2      -8.8753      1.00000
      3      -6.9323      1.00000
      4      -4.0649      1.00000
      5      -0.7893      1.00000
      6       3.0902     -0.00163
      7       5.4359     -0.00000
      8       7.3938     -0.00000
      9       7.5409     -0.00000
     10       9.2973      0.00000
     11       9.2992      0.00000
     12      10.2938      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2646      1.00000
      2      -8.8753      1.00000
      3      -6.9323      1.00000
      4      -4.0649      1.00000
      5      -0.7893      1.00000
      6       3.0902     -0.00163
      7       5.4359     -0.00000
      8       7.3938     -0.00000
      9       7.5409     -0.00000
     10       9.2973      0.00000
     11       9.2992      0.00000
     12      10.2943      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6719      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6719      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6719      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6719      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6719      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7826      1.00000
      2      -7.3848      1.00000
      3      -5.4331      1.00000
      4      -2.5491      1.00000
      5       0.6719      1.00000
      6       4.0149     -0.00000
      7       4.9079     -0.00000
      8       5.9189     -0.00000
      9       6.6904     -0.00000
     10       7.4921     -0.00000
     11       7.6277     -0.00000
     12       8.7945      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5538      1.00000
      2      -5.1446      1.00000
      3      -3.1963      1.00000
      4      -0.5025      1.00000
      5       0.2298      1.00000
      6       1.6669      1.00000
      7       3.0274     -0.00553
      8       3.5887     -0.00000
      9       5.8354     -0.00000
     10       6.4328     -0.00000
     11       6.9465     -0.00000
     12       8.0729      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5974      1.00000
      2      -3.5560      1.00000
      3      -2.2161      1.00000
      4      -2.1768      1.00000
      5      -0.5698      1.00000
      6       0.2993      1.00000
      7       2.6401      0.35969
      8       2.9845     -0.01101
      9       5.3641     -0.00000
     10       5.9356     -0.00000
     11       6.3479     -0.00000
     12       7.5991     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5974      1.00000
      2      -3.5560      1.00000
      3      -2.2161      1.00000
      4      -2.1768      1.00000
      5      -0.5698      1.00000
      6       0.2993      1.00000
      7       2.6401      0.35970
      8       2.9845     -0.01101
      9       5.3641     -0.00000
     10       5.9356     -0.00000
     11       6.3479     -0.00000
     12       7.5991     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5974      1.00000
      2      -3.5560      1.00000
      3      -2.2161      1.00000
      4      -2.1768      1.00000
      5      -0.5698      1.00000
      6       0.2993      1.00000
      7       2.6401      0.35968
      8       2.9845     -0.01101
      9       5.3641     -0.00000
     10       5.9356     -0.00000
     11       6.3479     -0.00000
     12       7.5991     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9261      1.00000
      2      -5.5183      1.00000
      3      -3.5667      1.00000
      4      -0.7204      1.00000
      5       2.1301      1.00198
      6       3.0396     -0.00438
      7       3.3679     -0.00000
      8       4.4557     -0.00000
      9       4.4819     -0.00000
     10       5.8919     -0.00000
     11       6.5639     -0.00000
     12       6.7240     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9261      1.00000
      2      -5.5183      1.00000
      3      -3.5667      1.00000
      4      -0.7204      1.00000
      5       2.1301      1.00198
      6       3.0396     -0.00438
      7       3.3679     -0.00000
      8       4.4557     -0.00000
      9       4.4819     -0.00000
     10       5.8919     -0.00000
     11       6.5639     -0.00000
     12       6.7240     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9261      1.00000
      2      -5.5183      1.00000
      3      -3.5667      1.00000
      4      -0.7204      1.00000
      5       2.1301      1.00198
      6       3.0396     -0.00438
      7       3.3679     -0.00000
      8       4.4557     -0.00000
      9       4.4819     -0.00000
     10       5.8919     -0.00000
     11       6.5639     -0.00000
     12       6.7240     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46313
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46313
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46312
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46312
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46312
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3206      1.00000
      2      -2.9118      1.00000
      3      -1.0470      1.00000
      4      -1.0060      1.00000
      5       0.3805      1.00000
      6       1.7478      1.00000
      7       2.2602      1.01751
      8       2.6138      0.46313
      9       3.9162     -0.00000
     10       5.1500     -0.00000
     11       5.3940     -0.00000
     12       5.9555     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4314      1.00000
      2      -1.3307      1.00000
      3      -1.3307      1.00000
      4      -0.0624      1.00000
      5      -0.0605      1.00000
      6       0.0178      1.00000
      7       1.6334      1.00000
      8       1.6338      1.00000
      9       3.1146     -0.00093
     10       4.8913     -0.00000
     11       5.2761     -0.00000
     12       5.2776     -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
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.611 -61.749  -0.000  -0.057  -0.000   0.000  -0.026   0.000
-61.749  32.981   0.000   0.022   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.120   0.000  -0.000  -0.328  -0.000   0.000
 -0.057   0.022   0.000   1.647   0.000   0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.120   0.000  -0.000  -0.328
  0.000  -0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.026   0.015  -0.000  -0.253  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 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      0.0014: real time      0.0014
    FORHF :  cpu time     79.3939: real time     79.9585
    FORNL :  cpu time      0.3287: real time      0.3335
    FORCOR:  cpu time      1.8756: real time      1.8866
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.849E-06 -.472E-06 0.156E+03   0.456E-13 0.270E-13 -.155E+03   0.982E-06 0.399E-06 -.123E+01
   0.135E-05 0.102E-05 0.534E+02   -.149E-12 -.845E-13 -.531E+02   -.134E-05 -.893E-06 -.237E+00
   0.310E-06 -.531E-07 -.534E+02   0.151E-12 0.880E-13 0.532E+02   -.140E-06 -.756E-07 0.246E+00
   -.108E-05 -.267E-06 -.156E+03   -.463E-13 -.257E-13 0.155E+03   0.132E-05 0.371E-06 0.122E+01
 -----------------------------------------------------------------------------------------------
   -.859E-07 0.365E-06 0.253E-03   0.721E-15 0.484E-14 0.000E+00   0.819E-06 -.199E-06 -.232E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.041060
      1.42873      0.82488      2.35898        -0.000000      0.000000      0.009502
      2.85746      1.64976      4.64082         0.000000     -0.000000     -0.006114
      0.00000      0.00000      7.00160        -0.000000      0.000000     -0.044449
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88371653 eV

  energy  without entropy=      -10.87794413  energy(sigma->0) =      -10.88179240
 
 d Force = 0.2038344E-02[ 0.219E-03, 0.386E-02]  d Energy = 0.2174048E-02-0.136E-03
 d Force =-0.1499632E+01[-0.151E+01,-0.149E+01]  d Ewald  =-0.1499642E+01 0.952E-05


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


    POTLOK:  cpu time      1.8790: real time      1.8901


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.101E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2404
 eigenvalue spectrum of G is  2.2404


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


    WAVPRE:  cpu time      0.0053: real time      0.0582
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0330: real time      0.0331
    POTLOK:  cpu time      1.8764: real time      1.8878
    EDDIAG:  cpu time     96.7012: real time     97.4781
    CHARGE:  cpu time      0.1311: real time      0.1323
 writing wavefunctions
     LOOP+:  cpu time   1568.8202: real time   1581.7716


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


    POTLOK:  cpu time      0.6419: real time      0.6482
    SETDIJ:  cpu time      1.2350: real time      1.2406
    TRIAL :  cpu time     97.0735: real time     97.8547
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0880: real time     99.8829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6328555E-05  (-0.7800393E-04)
 number of electron      12.0000000 magnetization      -0.0000136
 augmentation part       -0.0006191 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.31157644
  -Hartree energ DENC   =      -511.56869355
  -exchange      EXHF   =        26.49395202
  -V(xc)+E(xc)   XCENC  =       -66.88663328
  PAW double counting   =     80373.67636565   -80292.90907815
  entropy T*S    EENTRO =        -0.00580242
  eigenvalues    EBANDS =       -34.90483659
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88371377 eV

  energy without entropy =      -10.87791134  energy(sigma->0) =      -10.88177963
  exchange ACFDT corr.  =        -0.00843688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2339: real time      1.2394
    TRIAL :  cpu time     97.0659: real time     97.8578
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1323: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.0768: real time     99.8810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5043963E-04  (-0.4113904E-04)
 number of electron      12.0000000 magnetization      -0.0000139
 augmentation part       -0.0006160 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.31157644
  -Hartree energ DENC   =      -511.66468781
  -exchange      EXHF   =        26.49465707
  -V(xc)+E(xc)   XCENC  =       -66.88638852
  PAW double counting   =     80378.10234892   -80297.33508265
  entropy T*S    EENTRO =        -0.00580470
  eigenvalues    EBANDS =       -34.80981840
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88376421 eV

  energy without entropy =      -10.87795951  energy(sigma->0) =      -10.88182931
  exchange ACFDT corr.  =        -0.00842457  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2349: real time      1.2404
    TRIAL :  cpu time     97.2164: real time     98.0115
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.2275: real time    100.0350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2872833E-04  (-0.2118414E-04)
 number of electron      12.0000000 magnetization      -0.0000141
 augmentation part       -0.0006122 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.31157644
  -Hartree energ DENC   =      -511.73272961
  -exchange      EXHF   =        26.49525177
  -V(xc)+E(xc)   XCENC  =       -66.88618239
  PAW double counting   =     80383.39347060   -80302.62621664
  entropy T*S    EENTRO =        -0.00580491
  eigenvalues    EBANDS =       -34.74259156
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88379294 eV

  energy without entropy =      -10.87798803  energy(sigma->0) =      -10.88185797
  exchange ACFDT corr.  =        -0.00841484  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2354: real time      1.2409
    TRIAL :  cpu time     97.1269: real time     97.9171
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1324: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.1390: real time     99.9415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365706E-04  (-0.1299976E-04)
 number of electron      12.0000000 magnetization      -0.0000144
 augmentation part       -0.0006079 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.31157644
  -Hartree energ DENC   =      -511.73577214
  -exchange      EXHF   =        26.49544528
  -V(xc)+E(xc)   XCENC  =       -66.88611634
  PAW double counting   =     80387.86348089   -80307.09618538
  entropy T*S    EENTRO =        -0.00580356
  eigenvalues    EBANDS =       -34.73986358
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88380659 eV

  energy without entropy =      -10.87800303  energy(sigma->0) =      -10.88187207
  exchange ACFDT corr.  =        -0.00841238  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6472
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time     96.9944: real time     97.7837
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.7566: real time     97.5362
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time    195.7608: real time    197.3422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9574782E-05  (-0.6978471E-05)
 number of electron      12.0000000 magnetization      -0.0000147
 augmentation part       -0.0006036 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.31157644
  -Hartree energ DENC   =      -511.70718049
  -exchange      EXHF   =        26.49526496
  -V(xc)+E(xc)   XCENC  =       -66.88614410
  PAW double counting   =     80392.15083034   -80311.38352939
  entropy T*S    EENTRO =        -0.00580178
  eigenvalues    EBANDS =       -34.76837154
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88381617 eV

  energy without entropy =      -10.87801439  energy(sigma->0) =      -10.88188224
  exchange ACFDT corr.  =        -0.00841320  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8865


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4726       2 -70.3837       3 -70.3785       4 -70.4717
 
 
 
 E-fermi :   2.6055     XC(G=0):  -4.7765     alpha+bet : -8.1680

 Fermi energy:         2.6054890680

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3756      1.00000
      2      -9.9913      1.00000
      3      -8.0560      1.00000
      4      -5.2123      1.00000
      5      -1.9184      1.00000
      6       2.0050      1.00009
      7       4.5039     -0.00000
      8       6.5135     -0.00000
      9       6.7106     -0.00000
     10      10.8319      0.00000
     11      10.8758      0.00000
     12      15.5126      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0055      1.00000
      2      -9.6192      1.00000
      3      -7.6810      1.00000
      4      -4.8278      1.00000
      5      -1.5396      1.00000
      6       2.3814      1.03372
      7       4.8214     -0.00000
      8       6.8214     -0.00000
      9       7.0107     -0.00000
     10      10.9134      0.00000
     11      11.1354      0.00000
     12      11.5764      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0055      1.00000
      2      -9.6192      1.00000
      3      -7.6810      1.00000
      4      -4.8278      1.00000
      5      -1.5396      1.00000
      6       2.3814      1.03372
      7       4.8214     -0.00000
      8       6.8214     -0.00000
      9       7.0107     -0.00000
     10      10.9134      0.00000
     11      11.1349      0.00000
     12      11.5761      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0055      1.00000
      2      -9.6192      1.00000
      3      -7.6810      1.00000
      4      -4.8278      1.00000
      5      -1.5396      1.00000
      6       2.3814      1.03372
      7       4.8214     -0.00000
      8       6.8214     -0.00000
      9       7.0107     -0.00000
     10      10.9134      0.00000
     11      11.1349      0.00000
     12      11.5761      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8950      1.00000
      2      -8.5025      1.00000
      3      -6.5562      1.00000
      4      -3.6806      1.00000
      5      -0.4162      1.00000
      6       3.4163     -0.00000
      7       5.6720     -0.00000
      8       6.6274     -0.00000
      9       7.7366     -0.00000
     10       7.8955     -0.00000
     11       8.1102      0.00000
     12       9.5531      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8950      1.00000
      2      -8.5025      1.00000
      3      -6.5562      1.00000
      4      -3.6806      1.00000
      5      -0.4162      1.00000
      6       3.4163     -0.00000
      7       5.6720     -0.00000
      8       6.6274     -0.00000
      9       7.7366     -0.00000
     10       7.8955     -0.00000
     11       8.1102      0.00000
     12       9.5531      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8950      1.00000
      2      -8.5025      1.00000
      3      -6.5562      1.00000
      4      -3.6806      1.00000
      5      -0.4162      1.00000
      6       3.4163     -0.00000
      7       5.6720     -0.00000
      8       6.6274     -0.00000
      9       7.7366     -0.00000
     10       7.8955     -0.00000
     11       8.1102      0.00000
     12       9.5531      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0411      1.00000
      2      -6.6378      1.00000
      3      -4.6826      1.00000
      4      -1.8052      1.00000
      5       1.2154      1.00000
      6       2.1740      1.00453
      7       3.4915     -0.00000
      8       5.2125     -0.00000
      9       5.3858     -0.00000
     10       7.3826     -0.00000
     11       7.8767     -0.00000
     12      10.3748      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0411      1.00000
      2      -6.6378      1.00000
      3      -4.6826      1.00000
      4      -1.8052      1.00000
      5       1.2154      1.00000
      6       2.1740      1.00453
      7       3.4915     -0.00000
      8       5.2125     -0.00000
      9       5.3858     -0.00000
     10       7.3826     -0.00000
     11       7.8767     -0.00000
     12      10.3741      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0411      1.00000
      2      -6.6378      1.00000
      3      -4.6826      1.00000
      4      -1.8052      1.00000
      5       1.2154      1.00000
      6       2.1740      1.00453
      7       3.4915     -0.00000
      8       5.2125     -0.00000
      9       5.3858     -0.00000
     10       7.3826     -0.00000
     11       7.8767     -0.00000
     12      10.3749      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4376      1.00000
      2      -4.0269      1.00000
      3      -2.1322      1.00000
      4      -2.1048      1.00000
      5      -0.7029      1.00000
      6       0.8847      1.00000
      7       1.6280      1.00000
      8       4.0316     -0.00000
      9       4.2578     -0.00000
     10       7.0463     -0.00000
     11       7.5122     -0.00000
     12       9.7772      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4376      1.00000
      2      -4.0269      1.00000
      3      -2.1322      1.00000
      4      -2.1048      1.00000
      5      -0.7029      1.00000
      6       0.8847      1.00000
      7       1.6280      1.00000
      8       4.0316     -0.00000
      9       4.2578     -0.00000
     10       7.0463     -0.00000
     11       7.5122     -0.00000
     12       9.7772      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4376      1.00000
      2      -4.0269      1.00000
      3      -2.1322      1.00000
      4      -2.1048      1.00000
      5      -0.7029      1.00000
      6       0.8847      1.00000
      7       1.6280      1.00000
      8       4.0316     -0.00000
      9       4.2578     -0.00000
     10       7.0463     -0.00000
     11       7.5122     -0.00000
     12       9.7772      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2652      1.00000
      2      -8.8749      1.00000
      3      -6.9312      1.00000
      4      -4.0622      1.00000
      5      -0.7880      1.00000
      6       3.0931     -0.00155
      7       5.4361     -0.00000
      8       7.3929     -0.00000
      9       7.5417     -0.00000
     10       9.2972      0.00000
     11       9.2983      0.00000
     12      10.2941      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2652      1.00000
      2      -8.8749      1.00000
      3      -6.9312      1.00000
      4      -4.0622      1.00000
      5      -0.7880      1.00000
      6       3.0931     -0.00155
      7       5.4361     -0.00000
      8       7.3929     -0.00000
      9       7.5417     -0.00000
     10       9.2972      0.00000
     11       9.2983      0.00000
     12      10.2942      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2652      1.00000
      2      -8.8749      1.00000
      3      -6.9312      1.00000
      4      -4.0622      1.00000
      5      -0.7880      1.00000
      6       3.0931     -0.00155
      7       5.4361     -0.00000
      8       7.3929     -0.00000
      9       7.5417     -0.00000
     10       9.2972      0.00000
     11       9.2983      0.00000
     12      10.2941      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5462      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5462      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5462      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5462      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5462      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5462      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1953      1.00000
      4      -0.5004      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0288     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1953      1.00000
      4      -0.5004      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0288     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1953      1.00000
      4      -0.5004      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0288     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1953      1.00000
      4      -0.5004      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0288     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1953      1.00000
      4      -0.5004      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0288     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1953      1.00000
      4      -0.5004      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0288     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5981      1.00000
      2      -3.5569      1.00000
      3      -2.2158      1.00000
      4      -2.1766      1.00000
      5      -0.5691      1.00000
      6       0.3006      1.00000
      7       2.6432      0.35000
      8       2.9872     -0.01087
      9       5.3648     -0.00000
     10       5.9373     -0.00000
     11       6.3475     -0.00000
     12       7.5995     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5981      1.00000
      2      -3.5569      1.00000
      3      -2.2158      1.00000
      4      -2.1766      1.00000
      5      -0.5691      1.00000
      6       0.3006      1.00000
      7       2.6432      0.35000
      8       2.9872     -0.01087
      9       5.3648     -0.00000
     10       5.9373     -0.00000
     11       6.3475     -0.00000
     12       7.5995     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5981      1.00000
      2      -3.5569      1.00000
      3      -2.2158      1.00000
      4      -2.1766      1.00000
      5      -0.5691      1.00000
      6       0.3006      1.00000
      7       2.6432      0.35001
      8       2.9872     -0.01087
      9       5.3648     -0.00000
     10       5.9373     -0.00000
     11       6.3475     -0.00000
     12       7.5995     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9269      1.00000
      2      -5.5180      1.00000
      3      -3.5657      1.00000
      4      -0.7176      1.00000
      5       2.1307      1.00194
      6       3.0387     -0.00462
      7       3.3677     -0.00000
      8       4.4558     -0.00000
      9       4.4824     -0.00000
     10       5.8928     -0.00000
     11       6.5668     -0.00000
     12       6.7251     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9269      1.00000
      2      -5.5180      1.00000
      3      -3.5657      1.00000
      4      -0.7176      1.00000
      5       2.1307      1.00194
      6       3.0387     -0.00462
      7       3.3677     -0.00000
      8       4.4558     -0.00000
      9       4.4824     -0.00000
     10       5.8928     -0.00000
     11       6.5668     -0.00000
     12       6.7251     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9269      1.00000
      2      -5.5180      1.00000
      3      -3.5657      1.00000
      4      -0.7176      1.00000
      5       2.1307      1.00194
      6       3.0387     -0.00462
      7       3.3677     -0.00000
      8       4.4558     -0.00000
      9       4.4824     -0.00000
     10       5.8928     -0.00000
     11       6.5668     -0.00000
     12       6.7251     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2606      1.01714
      8       2.6143      0.46856
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2606      1.01714
      8       2.6143      0.46856
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2606      1.01714
      8       2.6143      0.46856
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2606      1.01714
      8       2.6143      0.46856
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2606      1.01714
      8       2.6143      0.46856
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2606      1.01714
      8       2.6143      0.46856
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4322      1.00000
      2      -1.3322      1.00000
      3      -1.3315      1.00000
      4      -0.0616      1.00000
      5      -0.0612      1.00000
      6       0.0179      1.00000
      7       1.6341      1.00000
      8       1.6347      1.00000
      9       3.1159     -0.00094
     10       4.8936     -0.00000
     11       5.2794     -0.00000
     12       5.2801     -0.00000
 Fermi energy:         2.6054890680

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3756      1.00000
      2      -9.9913      1.00000
      3      -8.0560      1.00000
      4      -5.2123      1.00000
      5      -1.9184      1.00000
      6       2.0050      1.00009
      7       4.5039     -0.00000
      8       6.5135     -0.00000
      9       6.7106     -0.00000
     10      10.8319      0.00000
     11      10.8757      0.00000
     12      15.5504      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0055      1.00000
      2      -9.6192      1.00000
      3      -7.6810      1.00000
      4      -4.8278      1.00000
      5      -1.5396      1.00000
      6       2.3814      1.03372
      7       4.8214     -0.00000
      8       6.8214     -0.00000
      9       7.0107     -0.00000
     10      10.9134      0.00000
     11      11.1348      0.00000
     12      11.5760      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0055      1.00000
      2      -9.6192      1.00000
      3      -7.6810      1.00000
      4      -4.8278      1.00000
      5      -1.5396      1.00000
      6       2.3814      1.03372
      7       4.8214     -0.00000
      8       6.8214     -0.00000
      9       7.0107     -0.00000
     10      10.9134      0.00000
     11      11.1348      0.00000
     12      11.5760      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0055      1.00000
      2      -9.6192      1.00000
      3      -7.6810      1.00000
      4      -4.8278      1.00000
      5      -1.5396      1.00000
      6       2.3814      1.03372
      7       4.8214     -0.00000
      8       6.8214     -0.00000
      9       7.0107     -0.00000
     10      10.9134      0.00000
     11      11.1348      0.00000
     12      11.5760      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8950      1.00000
      2      -8.5025      1.00000
      3      -6.5562      1.00000
      4      -3.6806      1.00000
      5      -0.4162      1.00000
      6       3.4163     -0.00000
      7       5.6720     -0.00000
      8       6.6274     -0.00000
      9       7.7366     -0.00000
     10       7.8955     -0.00000
     11       8.1102      0.00000
     12       9.5531      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8950      1.00000
      2      -8.5025      1.00000
      3      -6.5562      1.00000
      4      -3.6806      1.00000
      5      -0.4162      1.00000
      6       3.4163     -0.00000
      7       5.6720     -0.00000
      8       6.6274     -0.00000
      9       7.7366     -0.00000
     10       7.8955     -0.00000
     11       8.1102      0.00000
     12       9.5531      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8950      1.00000
      2      -8.5025      1.00000
      3      -6.5562      1.00000
      4      -3.6806      1.00000
      5      -0.4162      1.00000
      6       3.4163     -0.00000
      7       5.6720     -0.00000
      8       6.6274     -0.00000
      9       7.7366     -0.00000
     10       7.8955     -0.00000
     11       8.1102      0.00000
     12       9.5531      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0412      1.00000
      2      -6.6378      1.00000
      3      -4.6826      1.00000
      4      -1.8052      1.00000
      5       1.2154      1.00000
      6       2.1740      1.00453
      7       3.4915     -0.00000
      8       5.2125     -0.00000
      9       5.3858     -0.00000
     10       7.3826     -0.00000
     11       7.8767     -0.00000
     12      10.3682      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0412      1.00000
      2      -6.6378      1.00000
      3      -4.6826      1.00000
      4      -1.8052      1.00000
      5       1.2154      1.00000
      6       2.1740      1.00453
      7       3.4915     -0.00000
      8       5.2125     -0.00000
      9       5.3858     -0.00000
     10       7.3826     -0.00000
     11       7.8767     -0.00000
     12      10.3669      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0412      1.00000
      2      -6.6378      1.00000
      3      -4.6826      1.00000
      4      -1.8052      1.00000
      5       1.2154      1.00000
      6       2.1740      1.00453
      7       3.4915     -0.00000
      8       5.2125     -0.00000
      9       5.3858     -0.00000
     10       7.3826     -0.00000
     11       7.8767     -0.00000
     12      10.3736      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4376      1.00000
      2      -4.0269      1.00000
      3      -2.1322      1.00000
      4      -2.1048      1.00000
      5      -0.7029      1.00000
      6       0.8847      1.00000
      7       1.6280      1.00000
      8       4.0316     -0.00000
      9       4.2578     -0.00000
     10       7.0463     -0.00000
     11       7.5122     -0.00000
     12       9.7772      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4376      1.00000
      2      -4.0269      1.00000
      3      -2.1322      1.00000
      4      -2.1048      1.00000
      5      -0.7029      1.00000
      6       0.8847      1.00000
      7       1.6280      1.00000
      8       4.0316     -0.00000
      9       4.2578     -0.00000
     10       7.0463     -0.00000
     11       7.5122     -0.00000
     12       9.7772      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4376      1.00000
      2      -4.0269      1.00000
      3      -2.1322      1.00000
      4      -2.1048      1.00000
      5      -0.7029      1.00000
      6       0.8847      1.00000
      7       1.6280      1.00000
      8       4.0316     -0.00000
      9       4.2578     -0.00000
     10       7.0463     -0.00000
     11       7.5122     -0.00000
     12       9.7772      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2653      1.00000
      2      -8.8749      1.00000
      3      -6.9312      1.00000
      4      -4.0622      1.00000
      5      -0.7880      1.00000
      6       3.0931     -0.00155
      7       5.4361     -0.00000
      8       7.3929     -0.00000
      9       7.5417     -0.00000
     10       9.2972      0.00000
     11       9.2983      0.00000
     12      10.2943      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2653      1.00000
      2      -8.8749      1.00000
      3      -6.9312      1.00000
      4      -4.0622      1.00000
      5      -0.7880      1.00000
      6       3.0931     -0.00155
      7       5.4361     -0.00000
      8       7.3929     -0.00000
      9       7.5417     -0.00000
     10       9.2972      0.00000
     11       9.2983      0.00000
     12      10.2944      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2653      1.00000
      2      -8.8749      1.00000
      3      -6.9312      1.00000
      4      -4.0622      1.00000
      5      -0.7880      1.00000
      6       3.0931     -0.00155
      7       5.4361     -0.00000
      8       7.3929     -0.00000
      9       7.5417     -0.00000
     10       9.2972      0.00000
     11       9.2983      0.00000
     12      10.2946      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5463      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5463      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5463      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5463      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5463      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7833      1.00000
      2      -7.3844      1.00000
      3      -5.4320      1.00000
      4      -2.5463      1.00000
      5       0.6733      1.00000
      6       4.0157     -0.00000
      7       4.9088     -0.00000
      8       5.9195     -0.00000
      9       6.6905     -0.00000
     10       7.4925     -0.00000
     11       7.6272     -0.00000
     12       8.7943      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1954      1.00000
      4      -0.5005      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0287     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1954      1.00000
      4      -0.5005      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0287     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1954      1.00000
      4      -0.5005      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0288     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1954      1.00000
      4      -0.5005      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0287     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1954      1.00000
      4      -0.5005      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0288     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5545      1.00000
      2      -5.1443      1.00000
      3      -3.1954      1.00000
      4      -0.5005      1.00000
      5       0.2297      1.00000
      6       1.6673      1.00000
      7       3.0287     -0.00551
      8       3.5897     -0.00000
      9       5.8365     -0.00000
     10       6.4351     -0.00000
     11       6.9475     -0.00000
     12       8.0739      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5981      1.00000
      2      -3.5569      1.00000
      3      -2.2158      1.00000
      4      -2.1766      1.00000
      5      -0.5691      1.00000
      6       0.3006      1.00000
      7       2.6432      0.35009
      8       2.9872     -0.01087
      9       5.3648     -0.00000
     10       5.9373     -0.00000
     11       6.3475     -0.00000
     12       7.5995     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5981      1.00000
      2      -3.5569      1.00000
      3      -2.2158      1.00000
      4      -2.1766      1.00000
      5      -0.5691      1.00000
      6       0.3006      1.00000
      7       2.6432      0.35009
      8       2.9872     -0.01087
      9       5.3648     -0.00000
     10       5.9373     -0.00000
     11       6.3475     -0.00000
     12       7.5995     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5981      1.00000
      2      -3.5569      1.00000
      3      -2.2158      1.00000
      4      -2.1766      1.00000
      5      -0.5691      1.00000
      6       0.3006      1.00000
      7       2.6432      0.35008
      8       2.9872     -0.01087
      9       5.3648     -0.00000
     10       5.9373     -0.00000
     11       6.3475     -0.00000
     12       7.5995     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9269      1.00000
      2      -5.5180      1.00000
      3      -3.5657      1.00000
      4      -0.7176      1.00000
      5       2.1307      1.00194
      6       3.0387     -0.00462
      7       3.3677     -0.00000
      8       4.4558     -0.00000
      9       4.4824     -0.00000
     10       5.8928     -0.00000
     11       6.5668     -0.00000
     12       6.7251     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9269      1.00000
      2      -5.5180      1.00000
      3      -3.5657      1.00000
      4      -0.7176      1.00000
      5       2.1307      1.00194
      6       3.0387     -0.00462
      7       3.3677     -0.00000
      8       4.4558     -0.00000
      9       4.4824     -0.00000
     10       5.8928     -0.00000
     11       6.5668     -0.00000
     12       6.7251     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9269      1.00000
      2      -5.5180      1.00000
      3      -3.5657      1.00000
      4      -0.7176      1.00000
      5       2.1307      1.00194
      6       3.0387     -0.00462
      7       3.3677     -0.00000
      8       4.4558     -0.00000
      9       4.4824     -0.00000
     10       5.8928     -0.00000
     11       6.5668     -0.00000
     12       6.7251     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2605      1.01714
      8       2.6143      0.46862
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2605      1.01714
      8       2.6143      0.46862
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2605      1.01714
      8       2.6143      0.46861
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2605      1.01714
      8       2.6143      0.46862
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2605      1.01714
      8       2.6143      0.46862
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3215      1.00000
      2      -2.9116      1.00000
      3      -1.0462      1.00000
      4      -1.0070      1.00000
      5       0.3809      1.00000
      6       1.7491      1.00000
      7       2.2605      1.01714
      8       2.6143      0.46863
      9       3.9170     -0.00000
     10       5.1513     -0.00000
     11       5.3961     -0.00000
     12       5.9570     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4322      1.00000
      2      -1.3322      1.00000
      3      -1.3315      1.00000
      4      -0.0616      1.00000
      5      -0.0612      1.00000
      6       0.0179      1.00000
      7       1.6341      1.00000
      8       1.6347      1.00000
      9       3.1159     -0.00094
     10       4.8936     -0.00000
     11       5.2794     -0.00000
     12       5.2801     -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
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.622 -61.755  -0.000  -0.054  -0.000   0.000  -0.027   0.000
-61.755  32.985   0.000   0.021   0.000  -0.000   0.016  -0.000
 -0.000   0.000   2.121   0.000  -0.000  -0.329  -0.000   0.000
 -0.054   0.021   0.000   1.647   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.027   0.016  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 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      0.0014: real time      0.0014
    FORHF :  cpu time     79.5819: real time     80.1488
    FORNL :  cpu time      0.3281: real time      0.3329
    FORCOR:  cpu time      1.8703: real time      1.8812
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.639E-06 -.533E-06 0.156E+03   0.465E-13 0.325E-13 -.155E+03   0.635E-06 0.551E-06 -.124E+01
   0.730E-06 0.376E-06 0.534E+02   -.150E-12 -.897E-13 -.532E+02   -.693E-06 -.382E-06 -.246E+00
   -.829E-06 0.274E-06 -.534E+02   0.145E-12 0.866E-13 0.532E+02   0.985E-06 -.269E-06 0.241E+00
   0.628E-06 0.547E-06 -.156E+03   -.410E-13 -.246E-13 0.155E+03   -.624E-06 -.540E-06 0.126E+01
 -----------------------------------------------------------------------------------------------
   0.931E-06 0.131E-05 -.244E-01   0.721E-15 0.484E-14 0.000E+00   0.303E-06 -.641E-06 0.200E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.037388
      1.42873      0.82488      2.35941         0.000000      0.000000     -0.000149
      2.85746      1.64976      4.64055        -0.000000     -0.000000     -0.004403
      0.00000      0.00000      6.99946        -0.000000     -0.000000     -0.032836
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.003100


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88381617 eV

  energy  without entropy=      -10.87801439  energy(sigma->0) =      -10.88188224
 
 d Force = 0.8615308E-04[ 0.714E-04, 0.101E-03]  d Energy = 0.9963459E-04-0.135E-04
 d Force =-0.3692443E+00[-0.369E+00,-0.369E+00]  d Ewald  =-0.3692443E+00 0.300E-08


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


    POTLOK:  cpu time      1.8789: real time      1.8898


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.530E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3814
 eigenvalue spectrum of G is  2.5004  2.2624


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


    WAVPRE:  cpu time      0.0053: real time      0.0576
    FEWALD:  cpu time      0.0002: real time      0.0003
    ORTHCH:  cpu time      0.0335: real time      0.0337
    POTLOK:  cpu time      1.8795: real time      1.8910
    EDDIAG:  cpu time     96.7893: real time     97.5780
    CHARGE:  cpu time      0.1316: real time      0.1329
 writing wavefunctions
     LOOP+:  cpu time    775.2023: real time    781.8028


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


    POTLOK:  cpu time      0.6479: real time      0.6535
    SETDIJ:  cpu time      1.2373: real time      1.2428
    TRIAL :  cpu time     97.3957: real time     98.2051
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.4179: real time    100.2404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5923756E-03  (-0.1059876E-02)
 number of electron      12.0000000 magnetization      -0.0000167
 augmentation part       -0.0005907 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.19609743
  -exchange      EXHF   =        26.49857175
  -V(xc)+E(xc)   XCENC  =       -66.88507701
  PAW double counting   =     80394.84336814   -80314.07644094
  entropy T*S    EENTRO =        -0.00585384
  eigenvalues    EBANDS =       -34.94591090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88321422 eV

  energy without entropy =      -10.87736038  energy(sigma->0) =      -10.88126294
  exchange ACFDT corr.  =        -0.00832808  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2372: real time      1.2426
    TRIAL :  cpu time     97.1197: real time     97.9180
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1337: real time     99.9442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3281992E-03  (-0.3292206E-03)
 number of electron      12.0000000 magnetization      -0.0000170
 augmentation part       -0.0005829 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.27411273
  -exchange      EXHF   =        26.49947741
  -V(xc)+E(xc)   XCENC  =       -66.88473793
  PAW double counting   =     80398.29072665   -80317.52381540
  entropy T*S    EENTRO =        -0.00585962
  eigenvalues    EBANDS =       -34.86944797
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88354242 eV

  energy without entropy =      -10.87768279  energy(sigma->0) =      -10.88158921
  exchange ACFDT corr.  =        -0.00831903  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6478
    SETDIJ:  cpu time      1.2364: real time      1.2420
    TRIAL :  cpu time     97.1495: real time     97.9470
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1622: real time     99.9721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2435004E-03  (-0.2248403E-03)
 number of electron      12.0000000 magnetization      -0.0000173
 augmentation part       -0.0005753 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.34175816
  -exchange      EXHF   =        26.50035724
  -V(xc)+E(xc)   XCENC  =       -66.88439914
  PAW double counting   =     80403.62183398   -80322.85493988
  entropy T*S    EENTRO =        -0.00586298
  eigenvalues    EBANDS =       -34.80324174
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88378592 eV

  energy without entropy =      -10.87792294  energy(sigma->0) =      -10.88183159
  exchange ACFDT corr.  =        -0.00831262  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2379: real time      1.2435
    TRIAL :  cpu time     97.4172: real time     98.2271
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1313: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     99.4318: real time    100.2542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4679551E-04  (-0.1205488E-03)
 number of electron      12.0000000 magnetization      -0.0000176
 augmentation part       -0.0005684 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.36802207
  -exchange      EXHF   =        26.50082774
  -V(xc)+E(xc)   XCENC  =       -66.88421552
  PAW double counting   =     80408.16774163   -80327.40078382
  entropy T*S    EENTRO =        -0.00586243
  eigenvalues    EBANDS =       -34.77773908
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88383271 eV

  energy without entropy =      -10.87797028  energy(sigma->0) =      -10.88187857
  exchange ACFDT corr.  =        -0.00831031  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6475
    SETDIJ:  cpu time      1.2361: real time      1.2416
    TRIAL :  cpu time     97.0995: real time     97.9038
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1118: real time     99.9284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8138275E-04  (-0.4876319E-04)
 number of electron      12.0000000 magnetization      -0.0000180
 augmentation part       -0.0005628 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.36382939
  -exchange      EXHF   =        26.50089268
  -V(xc)+E(xc)   XCENC  =       -66.88418852
  PAW double counting   =     80411.48365410   -80330.71668318
  entropy T*S    EENTRO =        -0.00586021
  eigenvalues    EBANDS =       -34.78211874
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88391410 eV

  energy without entropy =      -10.87805389  energy(sigma->0) =      -10.88196069
  exchange ACFDT corr.  =        -0.00830855  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6472
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time     97.1188: real time     97.9217
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1311: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time     99.1304: real time     99.9457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1422336E-04  (-0.5237044E-04)
 number of electron      12.0000000 magnetization      -0.0000183
 augmentation part       -0.0005590 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.34959258
  -exchange      EXHF   =        26.50072676
  -V(xc)+E(xc)   XCENC  =       -66.88424862
  PAW double counting   =     80413.76152445   -80332.99454000
  entropy T*S    EENTRO =        -0.00585805
  eigenvalues    EBANDS =       -34.79615950
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88392832 eV

  energy without entropy =      -10.87807027  energy(sigma->0) =      -10.88197564
  exchange ACFDT corr.  =        -0.00830721  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2363: real time      1.2418
    TRIAL :  cpu time     97.0790: real time     97.8750
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0928: real time     99.9011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3167980E-04  (-0.1090409E-04)
 number of electron      12.0000000 magnetization      -0.0000187
 augmentation part       -0.0005574 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.33806083
  -exchange      EXHF   =        26.50052362
  -V(xc)+E(xc)   XCENC  =       -66.88432341
  PAW double counting   =     80414.88891277   -80334.12190204
  entropy T*S    EENTRO =        -0.00585647
  eigenvalues    EBANDS =       -34.80747345
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88396000 eV

  energy without entropy =      -10.87810353  energy(sigma->0) =      -10.88200784
  exchange ACFDT corr.  =        -0.00830612  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2377: real time      1.2433
    TRIAL :  cpu time     97.0965: real time     97.8925
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1121: real time     99.9205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5082911E-05  (-0.1634776E-04)
 number of electron      12.0000000 magnetization      -0.0000191
 augmentation part       -0.0005568 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.33199153
  -exchange      EXHF   =        26.50039675
  -V(xc)+E(xc)   XCENC  =       -66.88437206
  PAW double counting   =     80414.84877154   -80334.08171555
  entropy T*S    EENTRO =        -0.00585558
  eigenvalues    EBANDS =       -34.81341914
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88396508 eV

  energy without entropy =      -10.87810951  energy(sigma->0) =      -10.88201322
  exchange ACFDT corr.  =        -0.00830487  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2367: real time      1.2422
    TRIAL :  cpu time     97.1822: real time     97.9727
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.7716: real time     97.5537
    CHARGE:  cpu time      0.1307: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time    195.9670: real time    197.5518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9131691E-05  (-0.3885232E-05)
 number of electron      12.0000000 magnetization      -0.0000195
 augmentation part       -0.0005564 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.97478824
  -Hartree energ DENC   =      -512.32966276
  -exchange      EXHF   =        26.50037687
  -V(xc)+E(xc)   XCENC  =       -66.88438903
  PAW double counting   =     80414.60499274   -80333.83792971
  entropy T*S    EENTRO =        -0.00585539
  eigenvalues    EBANDS =       -34.81571089
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88397421 eV

  energy without entropy =      -10.87811882  energy(sigma->0) =      -10.88202241
  exchange ACFDT corr.  =        -0.00830354  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8744


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4738       2 -70.3804       3 -70.3839       4 -70.4769
 
 
 
 E-fermi :   2.6055     XC(G=0):  -4.7755     alpha+bet : -8.1680

 Fermi energy:         2.6054770296

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3804      1.00000
      2     -10.0011      1.00000
      3      -8.0566      1.00000
      4      -5.2110      1.00000
      5      -1.9189      1.00000
      6       2.0081      1.00010
      7       4.5083     -0.00000
      8       6.5148     -0.00000
      9       6.7158     -0.00000
     10      10.8338      0.00000
     11      10.8785      0.00000
     12      15.5085      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0104      1.00000
      2      -9.6291      1.00000
      3      -7.6816      1.00000
      4      -4.8265      1.00000
      5      -1.5401      1.00000
      6       2.3845      1.03289
      7       4.8257     -0.00000
      8       6.8227     -0.00000
      9       7.0157     -0.00000
     10      10.9136      0.00000
     11      11.1371      0.00000
     12      11.5734      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0104      1.00000
      2      -9.6291      1.00000
      3      -7.6816      1.00000
      4      -4.8265      1.00000
      5      -1.5401      1.00000
      6       2.3845      1.03289
      7       4.8257     -0.00000
      8       6.8227     -0.00000
      9       7.0157     -0.00000
     10      10.9136      0.00000
     11      11.1370      0.00000
     12      11.5733      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0104      1.00000
      2      -9.6291      1.00000
      3      -7.6816      1.00000
      4      -4.8265      1.00000
      5      -1.5401      1.00000
      6       2.3845      1.03289
      7       4.8257     -0.00000
      8       6.8227     -0.00000
      9       7.0157     -0.00000
     10      10.9136      0.00000
     11      11.1370      0.00000
     12      11.5733      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8998      1.00000
      2      -8.5125      1.00000
      3      -6.5568      1.00000
      4      -3.6792      1.00000
      5      -0.4168      1.00000
      6       3.4191     -0.00000
      7       5.6750     -0.00000
      8       6.6248     -0.00000
      9       7.7347     -0.00000
     10       7.8913     -0.00000
     11       8.1127      0.00000
     12       9.5522      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8998      1.00000
      2      -8.5125      1.00000
      3      -6.5568      1.00000
      4      -3.6792      1.00000
      5      -0.4168      1.00000
      6       3.4191     -0.00000
      7       5.6750     -0.00000
      8       6.6248     -0.00000
      9       7.7347     -0.00000
     10       7.8913     -0.00000
     11       8.1127      0.00000
     12       9.5522      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8998      1.00000
      2      -8.5125      1.00000
      3      -6.5568      1.00000
      4      -3.6792      1.00000
      5      -0.4168      1.00000
      6       3.4191     -0.00000
      7       5.6750     -0.00000
      8       6.6248     -0.00000
      9       7.7347     -0.00000
     10       7.8913     -0.00000
     11       8.1127      0.00000
     12       9.5522      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0461      1.00000
      2      -6.6479      1.00000
      3      -4.6832      1.00000
      4      -1.8038      1.00000
      5       1.2135      1.00000
      6       2.1706      1.00436
      7       3.4818     -0.00000
      8       5.2129     -0.00000
      9       5.3876     -0.00000
     10       7.3866     -0.00000
     11       7.8781     -0.00000
     12      10.3698      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0461      1.00000
      2      -6.6479      1.00000
      3      -4.6832      1.00000
      4      -1.8038      1.00000
      5       1.2135      1.00000
      6       2.1706      1.00436
      7       3.4818     -0.00000
      8       5.2129     -0.00000
      9       5.3876     -0.00000
     10       7.3866     -0.00000
     11       7.8781     -0.00000
     12      10.3686      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0461      1.00000
      2      -6.6479      1.00000
      3      -4.6832      1.00000
      4      -1.8038      1.00000
      5       1.2135      1.00000
      6       2.1706      1.00436
      7       3.4818     -0.00000
      8       5.2129     -0.00000
      9       5.3876     -0.00000
     10       7.3866     -0.00000
     11       7.8781     -0.00000
     12      10.3699      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4425      1.00000
      2      -4.0371      1.00000
      3      -2.1337      1.00000
      4      -2.1095      1.00000
      5      -0.7122      1.00000
      6       0.8854      1.00000
      7       1.6281      1.00000
      8       4.0318     -0.00000
      9       4.2588     -0.00000
     10       7.0462     -0.00000
     11       7.5149     -0.00000
     12       9.7723      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4425      1.00000
      2      -4.0371      1.00000
      3      -2.1337      1.00000
      4      -2.1095      1.00000
      5      -0.7122      1.00000
      6       0.8854      1.00000
      7       1.6281      1.00000
      8       4.0318     -0.00000
      9       4.2588     -0.00000
     10       7.0462     -0.00000
     11       7.5149     -0.00000
     12       9.7723      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4425      1.00000
      2      -4.0371      1.00000
      3      -2.1337      1.00000
      4      -2.1095      1.00000
      5      -0.7122      1.00000
      6       0.8854      1.00000
      7       1.6281      1.00000
      8       4.0318     -0.00000
      9       4.2588     -0.00000
     10       7.0462     -0.00000
     11       7.5149     -0.00000
     12       9.7723      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2701      1.00000
      2      -8.8848      1.00000
      3      -6.9318      1.00000
      4      -4.0608      1.00000
      5      -0.7885      1.00000
      6       3.0960     -0.00143
      7       5.4402     -0.00000
      8       7.3941     -0.00000
      9       7.5455     -0.00000
     10       9.2928      0.00000
     11       9.2958      0.00000
     12      10.2848      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2701      1.00000
      2      -8.8848      1.00000
      3      -6.9318      1.00000
      4      -4.0608      1.00000
      5      -0.7885      1.00000
      6       3.0960     -0.00143
      7       5.4402     -0.00000
      8       7.3941     -0.00000
      9       7.5455     -0.00000
     10       9.2928      0.00000
     11       9.2958      0.00000
     12      10.2854      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2701      1.00000
      2      -8.8848      1.00000
      3      -6.9318      1.00000
      4      -4.0608      1.00000
      5      -0.7885      1.00000
      6       3.0960     -0.00143
      7       5.4402     -0.00000
      8       7.3941     -0.00000
      9       7.5455     -0.00000
     10       9.2928      0.00000
     11       9.2958      0.00000
     12      10.2849      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4326      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4326      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4326      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4326      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4326      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4326      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1545      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00551
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1545      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00551
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1545      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00551
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1545      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00551
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1545      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00551
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1545      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00551
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6038      1.00000
      2      -3.5612      1.00000
      3      -2.2266      1.00000
      4      -2.1865      1.00000
      5      -0.5708      1.00000
      6       0.3010      1.00000
      7       2.6446      0.33790
      8       2.9887     -0.01041
      9       5.3626     -0.00000
     10       5.9371     -0.00000
     11       6.3441     -0.00000
     12       7.5908     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6038      1.00000
      2      -3.5612      1.00000
      3      -2.2266      1.00000
      4      -2.1865      1.00000
      5      -0.5708      1.00000
      6       0.3010      1.00000
      7       2.6446      0.33791
      8       2.9887     -0.01041
      9       5.3626     -0.00000
     10       5.9371     -0.00000
     11       6.3441     -0.00000
     12       7.5908     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6038      1.00000
      2      -3.5612      1.00000
      3      -2.2266      1.00000
      4      -2.1865      1.00000
      5      -0.5708      1.00000
      6       0.3010      1.00000
      7       2.6446      0.33791
      8       2.9887     -0.01041
      9       5.3626     -0.00000
     10       5.9371     -0.00000
     11       6.3441     -0.00000
     12       7.5908     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9319      1.00000
      2      -5.5282      1.00000
      3      -3.5665      1.00000
      4      -0.7164      1.00000
      5       2.1279      1.00189
      6       3.0344     -0.00487
      7       3.3640     -0.00000
      8       4.4457     -0.00000
      9       4.4733     -0.00000
     10       5.8916     -0.00000
     11       6.5693     -0.00000
     12       6.7255     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9319      1.00000
      2      -5.5282      1.00000
      3      -3.5665      1.00000
      4      -0.7164      1.00000
      5       2.1279      1.00189
      6       3.0344     -0.00487
      7       3.3640     -0.00000
      8       4.4457     -0.00000
      9       4.4733     -0.00000
     10       5.8916     -0.00000
     11       6.5693     -0.00000
     12       6.7255     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9319      1.00000
      2      -5.5282      1.00000
      3      -3.5665      1.00000
      4      -0.7164      1.00000
      5       2.1279      1.00189
      6       3.0344     -0.00487
      7       3.3640     -0.00000
      8       4.4457     -0.00000
      9       4.4733     -0.00000
     10       5.8916     -0.00000
     11       6.5693     -0.00000
     12       6.7255     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47539
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47539
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47539
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47539
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47539
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47539
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4387      1.00000
      2      -1.3367      1.00000
      3      -1.3359      1.00000
      4      -0.0750      1.00000
      5      -0.0681      1.00000
      6       0.0061      1.00000
      7       1.6321      1.00000
      8       1.6338      1.00000
      9       3.1168     -0.00089
     10       4.8952     -0.00000
     11       5.2800     -0.00000
     12       5.2823     -0.00000
 Fermi energy:         2.6054770296

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3804      1.00000
      2     -10.0011      1.00000
      3      -8.0566      1.00000
      4      -5.2110      1.00000
      5      -1.9189      1.00000
      6       2.0081      1.00010
      7       4.5083     -0.00000
      8       6.5148     -0.00000
      9       6.7158     -0.00000
     10      10.8338      0.00000
     11      10.8785      0.00000
     12      15.5453      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0104      1.00000
      2      -9.6291      1.00000
      3      -7.6816      1.00000
      4      -4.8265      1.00000
      5      -1.5401      1.00000
      6       2.3845      1.03289
      7       4.8257     -0.00000
      8       6.8227     -0.00000
      9       7.0157     -0.00000
     10      10.9136      0.00000
     11      11.1369      0.00000
     12      11.5733      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0104      1.00000
      2      -9.6291      1.00000
      3      -7.6816      1.00000
      4      -4.8265      1.00000
      5      -1.5401      1.00000
      6       2.3845      1.03289
      7       4.8257     -0.00000
      8       6.8227     -0.00000
      9       7.0157     -0.00000
     10      10.9136      0.00000
     11      11.1369      0.00000
     12      11.5733      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0104      1.00000
      2      -9.6291      1.00000
      3      -7.6816      1.00000
      4      -4.8265      1.00000
      5      -1.5401      1.00000
      6       2.3845      1.03289
      7       4.8257     -0.00000
      8       6.8227     -0.00000
      9       7.0157     -0.00000
     10      10.9136      0.00000
     11      11.1369      0.00000
     12      11.5733      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8998      1.00000
      2      -8.5125      1.00000
      3      -6.5568      1.00000
      4      -3.6792      1.00000
      5      -0.4168      1.00000
      6       3.4191     -0.00000
      7       5.6750     -0.00000
      8       6.6248     -0.00000
      9       7.7347     -0.00000
     10       7.8913     -0.00000
     11       8.1127      0.00000
     12       9.5522      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8998      1.00000
      2      -8.5125      1.00000
      3      -6.5568      1.00000
      4      -3.6792      1.00000
      5      -0.4168      1.00000
      6       3.4191     -0.00000
      7       5.6750     -0.00000
      8       6.6248     -0.00000
      9       7.7347     -0.00000
     10       7.8913     -0.00000
     11       8.1127      0.00000
     12       9.5522      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8998      1.00000
      2      -8.5125      1.00000
      3      -6.5568      1.00000
      4      -3.6792      1.00000
      5      -0.4168      1.00000
      6       3.4191     -0.00000
      7       5.6750     -0.00000
      8       6.6248     -0.00000
      9       7.7347     -0.00000
     10       7.8913     -0.00000
     11       8.1127      0.00000
     12       9.5522      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0461      1.00000
      2      -6.6479      1.00000
      3      -4.6832      1.00000
      4      -1.8038      1.00000
      5       1.2135      1.00000
      6       2.1706      1.00436
      7       3.4818     -0.00000
      8       5.2129     -0.00000
      9       5.3875     -0.00000
     10       7.3866     -0.00000
     11       7.8780     -0.00000
     12      10.3572      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0461      1.00000
      2      -6.6479      1.00000
      3      -4.6832      1.00000
      4      -1.8038      1.00000
      5       1.2135      1.00000
      6       2.1706      1.00436
      7       3.4818     -0.00000
      8       5.2129     -0.00000
      9       5.3875     -0.00000
     10       7.3866     -0.00000
     11       7.8780     -0.00000
     12      10.3545      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0461      1.00000
      2      -6.6479      1.00000
      3      -4.6832      1.00000
      4      -1.8038      1.00000
      5       1.2135      1.00000
      6       2.1706      1.00436
      7       3.4818     -0.00000
      8       5.2129     -0.00000
      9       5.3875     -0.00000
     10       7.3866     -0.00000
     11       7.8780     -0.00000
     12      10.3676      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4425      1.00000
      2      -4.0372      1.00000
      3      -2.1337      1.00000
      4      -2.1095      1.00000
      5      -0.7122      1.00000
      6       0.8854      1.00000
      7       1.6280      1.00000
      8       4.0318     -0.00000
      9       4.2587     -0.00000
     10       7.0462     -0.00000
     11       7.5149     -0.00000
     12       9.7723      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4425      1.00000
      2      -4.0371      1.00000
      3      -2.1337      1.00000
      4      -2.1095      1.00000
      5      -0.7122      1.00000
      6       0.8854      1.00000
      7       1.6280      1.00000
      8       4.0318     -0.00000
      9       4.2587     -0.00000
     10       7.0462     -0.00000
     11       7.5149     -0.00000
     12       9.7723      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4425      1.00000
      2      -4.0371      1.00000
      3      -2.1337      1.00000
      4      -2.1095      1.00000
      5      -0.7122      1.00000
      6       0.8854      1.00000
      7       1.6280      1.00000
      8       4.0318     -0.00000
      9       4.2587     -0.00000
     10       7.0462     -0.00000
     11       7.5149     -0.00000
     12       9.7723      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2701      1.00000
      2      -8.8848      1.00000
      3      -6.9318      1.00000
      4      -4.0608      1.00000
      5      -0.7885      1.00000
      6       3.0960     -0.00143
      7       5.4402     -0.00000
      8       7.3941     -0.00000
      9       7.5455     -0.00000
     10       9.2928      0.00000
     11       9.2958      0.00000
     12      10.2856      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2701      1.00000
      2      -8.8848      1.00000
      3      -6.9318      1.00000
      4      -4.0608      1.00000
      5      -0.7885      1.00000
      6       3.0960     -0.00143
      7       5.4402     -0.00000
      8       7.3941     -0.00000
      9       7.5455     -0.00000
     10       9.2928      0.00000
     11       9.2958      0.00000
     12      10.2860      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2701      1.00000
      2      -8.8848      1.00000
      3      -6.9318      1.00000
      4      -4.0608      1.00000
      5      -0.7885      1.00000
      6       3.0960     -0.00143
      7       5.4402     -0.00000
      8       7.3941     -0.00000
      9       7.5455     -0.00000
     10       9.2928      0.00000
     11       9.2958      0.00000
     12      10.2844      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4327      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4327      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4327      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4327      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4327      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7882      1.00000
      2      -7.3945      1.00000
      3      -5.4327      1.00000
      4      -2.5448      1.00000
      5       0.6726      1.00000
      6       4.0148     -0.00000
      7       4.9069     -0.00000
      8       5.9107     -0.00000
      9       6.6939     -0.00000
     10       7.4892     -0.00000
     11       7.6255     -0.00000
     12       8.7852      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1546      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00552
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1546      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00552
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1546      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00552
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1546      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00552
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1546      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00552
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5595      1.00000
      2      -5.1546      1.00000
      3      -3.1961      1.00000
      4      -0.5006      1.00000
      5       0.2252      1.00000
      6       1.6589      1.00000
      7       3.0273     -0.00552
      8       3.5893     -0.00000
      9       5.8356     -0.00000
     10       6.4351     -0.00000
     11       6.9459     -0.00000
     12       8.0666      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6038      1.00000
      2      -3.5612      1.00000
      3      -2.2266      1.00000
      4      -2.1865      1.00000
      5      -0.5708      1.00000
      6       0.3009      1.00000
      7       2.6445      0.33801
      8       2.9887     -0.01041
      9       5.3626     -0.00000
     10       5.9370     -0.00000
     11       6.3441     -0.00000
     12       7.5908     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6038      1.00000
      2      -3.5612      1.00000
      3      -2.2266      1.00000
      4      -2.1865      1.00000
      5      -0.5708      1.00000
      6       0.3009      1.00000
      7       2.6445      0.33802
      8       2.9887     -0.01041
      9       5.3626     -0.00000
     10       5.9370     -0.00000
     11       6.3441     -0.00000
     12       7.5908     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6038      1.00000
      2      -3.5612      1.00000
      3      -2.2266      1.00000
      4      -2.1865      1.00000
      5      -0.5708      1.00000
      6       0.3009      1.00000
      7       2.6445      0.33801
      8       2.9887     -0.01041
      9       5.3626     -0.00000
     10       5.9370     -0.00000
     11       6.3441     -0.00000
     12       7.5908     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9319      1.00000
      2      -5.5282      1.00000
      3      -3.5665      1.00000
      4      -0.7164      1.00000
      5       2.1279      1.00189
      6       3.0344     -0.00488
      7       3.3640     -0.00000
      8       4.4457     -0.00000
      9       4.4733     -0.00000
     10       5.8916     -0.00000
     11       6.5693     -0.00000
     12       6.7255     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9319      1.00000
      2      -5.5282      1.00000
      3      -3.5665      1.00000
      4      -0.7164      1.00000
      5       2.1279      1.00189
      6       3.0344     -0.00488
      7       3.3640     -0.00000
      8       4.4457     -0.00000
      9       4.4733     -0.00000
     10       5.8916     -0.00000
     11       6.5693     -0.00000
     12       6.7255     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9319      1.00000
      2      -5.5282      1.00000
      3      -3.5665      1.00000
      4      -0.7164      1.00000
      5       2.1279      1.00189
      6       3.0344     -0.00488
      7       3.3640     -0.00000
      8       4.4457     -0.00000
      9       4.4733     -0.00000
     10       5.8916     -0.00000
     11       6.5693     -0.00000
     12       6.7255     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47547
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47547
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47547
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47547
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47547
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3265      1.00000
      2      -2.9220      1.00000
      3      -1.0481      1.00000
      4      -1.0118      1.00000
      5       0.3715      1.00000
      6       1.7486      1.00000
      7       2.2566      1.01670
      8       2.6111      0.47547
      9       3.9104     -0.00000
     10       5.1512     -0.00000
     11       5.3959     -0.00000
     12       5.9573     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4387      1.00000
      2      -1.3367      1.00000
      3      -1.3359      1.00000
      4      -0.0750      1.00000
      5      -0.0681      1.00000
      6       0.0061      1.00000
      7       1.6321      1.00000
      8       1.6338      1.00000
      9       3.1168     -0.00089
     10       4.8952     -0.00000
     11       5.2800     -0.00000
     12       5.2823     -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
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.639 -61.765   0.000  -0.045   0.000   0.000  -0.028   0.000
-61.765  32.991  -0.000   0.016  -0.000  -0.000   0.016  -0.000
  0.000  -0.000   2.121   0.000  -0.000  -0.329  -0.000   0.000
 -0.045   0.016   0.000   1.648  -0.000  -0.000  -0.253   0.000
  0.000  -0.000  -0.000  -0.000   2.121   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.028   0.016  -0.000  -0.253   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 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      0.0014: real time      0.0015
    FORHF :  cpu time     79.4690: real time     80.0385
    FORNL :  cpu time      0.3286: real time      0.3335
    FORCOR:  cpu time      1.8739: real time      1.8849
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.381E-06 0.460E-06 0.156E+03   0.445E-13 0.273E-13 -.155E+03   -.581E-06 -.525E-06 -.125E+01
   0.127E-05 0.786E-06 0.534E+02   -.147E-12 -.852E-13 -.532E+02   -.123E-05 -.526E-06 -.235E+00
   -.340E-07 -.279E-05 -.533E+02   0.149E-12 0.922E-13 0.531E+02   0.200E-06 0.295E-05 0.213E+00
   -.536E-06 -.284E-06 -.156E+03   -.455E-13 -.295E-13 0.155E+03   0.655E-06 0.396E-06 0.128E+01
 -----------------------------------------------------------------------------------------------
   0.918E-06 -.207E-05 -.129E-01   0.721E-15 0.484E-14 0.000E+00   -.959E-06 0.230E-05 0.844E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.040895
      1.42873      0.82488      2.35864        -0.000001     -0.000000      0.014758
      2.85746      1.64976      4.64063         0.000000     -0.000000     -0.035416
      0.00000      0.00000      6.99489         0.000000      0.000000     -0.020236
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.003609


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88397421 eV

  energy  without entropy=      -10.87811882  energy(sigma->0) =      -10.88202241
 
 d Force = 0.1140629E-03[ 0.783E-04, 0.150E-03]  d Energy = 0.1580452E-03-0.440E-04
 d Force =-0.6632118E+00[-0.664E+00,-0.663E+00]  d Ewald  =-0.6632118E+00 0.438E-07


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


    POTLOK:  cpu time      1.8765: real time      1.8875


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.908E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.7250
 eigenvalue spectrum of G is  2.6122  5.7814  5.7814


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


    WAVPRE:  cpu time      0.0053: real time      0.0608
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8761: real time      1.8878
    EDDIAG:  cpu time     96.7594: real time     97.5421
    CHARGE:  cpu time      0.1319: real time      0.1332
 writing wavefunctions
     LOOP+:  cpu time   1172.3288: real time   1182.3554


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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2363: real time      1.2419
    TRIAL :  cpu time     97.3897: real time     98.1867
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1321: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.4068: real time    100.2170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1846556E-02  (-0.1219503E-02)
 number of electron      12.0000000 magnetization      -0.0000222
 augmentation part       -0.0006004 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -511.25964420
  -exchange      EXHF   =        26.49517255
  -V(xc)+E(xc)   XCENC  =       -66.88598531
  PAW double counting   =     80355.44955356   -80274.68188644
  entropy T*S    EENTRO =        -0.00573239
  eigenvalues    EBANDS =       -34.52151260
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88211853 eV

  energy without entropy =      -10.87638614  energy(sigma->0) =      -10.88020773
  exchange ACFDT corr.  =        -0.00846881  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6486
    SETDIJ:  cpu time      1.2352: real time      1.2406
    TRIAL :  cpu time     97.1913: real time     97.9785
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.2042: real time    100.0034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5685585E-03  (-0.5870782E-03)
 number of electron      12.0000000 magnetization      -0.0000225
 augmentation part       -0.0006061 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -511.02183056
  -exchange      EXHF   =        26.49356741
  -V(xc)+E(xc)   XCENC  =       -66.88649750
  PAW double counting   =     80347.56628856   -80266.79854062
  entropy T*S    EENTRO =        -0.00572461
  eigenvalues    EBANDS =       -34.75786783
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88268708 eV

  energy without entropy =      -10.87696248  energy(sigma->0) =      -10.88077888
  exchange ACFDT corr.  =        -0.00849819  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2356: real time      1.2411
    TRIAL :  cpu time     97.1792: real time     97.9662
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1326: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time     99.1926: real time     99.9918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4273768E-03  (-0.3544727E-03)
 number of electron      12.0000000 magnetization      -0.0000229
 augmentation part       -0.0006136 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -510.87893290
  -exchange      EXHF   =        26.49226407
  -V(xc)+E(xc)   XCENC  =       -66.88690079
  PAW double counting   =     80341.53527796   -80260.76755707
  entropy T*S    EENTRO =        -0.00572227
  eigenvalues    EBANDS =       -34.89946696
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88311446 eV

  energy without entropy =      -10.87739219  energy(sigma->0) =      -10.88120704
  exchange ACFDT corr.  =        -0.00851879  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2366: real time      1.2420
    TRIAL :  cpu time     97.2388: real time     98.0317
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.2521: real time    100.0572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1757466E-03  (-0.2006513E-03)
 number of electron      12.0000000 magnetization      -0.0000234
 augmentation part       -0.0006190 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -510.91918204
  -exchange      EXHF   =        26.49192144
  -V(xc)+E(xc)   XCENC  =       -66.88699194
  PAW double counting   =     80340.88564760   -80260.11802056
  entropy T*S    EENTRO =        -0.00572197
  eigenvalues    EBANDS =       -34.85886826
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88329021 eV

  energy without entropy =      -10.87756824  energy(sigma->0) =      -10.88138288
  exchange ACFDT corr.  =        -0.00851911  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2365: real time      1.2417
    TRIAL :  cpu time     97.1193: real time     97.9029
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.1322: real time     99.9279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263367E-03  (-0.5451826E-04)
 number of electron      12.0000000 magnetization      -0.0000238
 augmentation part       -0.0006214 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -511.01600271
  -exchange      EXHF   =        26.49208230
  -V(xc)+E(xc)   XCENC  =       -66.88692619
  PAW double counting   =     80345.34557788   -80264.57800409
  entropy T*S    EENTRO =        -0.00572102
  eigenvalues    EBANDS =       -34.76234760
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88341654 eV

  energy without entropy =      -10.87769552  energy(sigma->0) =      -10.88150954
  exchange ACFDT corr.  =        -0.00851224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2335: real time      1.2389
    TRIAL :  cpu time     97.2401: real time     98.0346
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.2500: real time    100.0567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2261721E-04  (-0.5442216E-04)
 number of electron      12.0000000 magnetization      -0.0000243
 augmentation part       -0.0006208 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -511.05384718
  -exchange      EXHF   =        26.49220747
  -V(xc)+E(xc)   XCENC  =       -66.88688016
  PAW double counting   =     80352.24752973   -80271.47997122
  entropy T*S    EENTRO =        -0.00571904
  eigenvalues    EBANDS =       -34.72468262
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88343916 eV

  energy without entropy =      -10.87772012  energy(sigma->0) =      -10.88153281
  exchange ACFDT corr.  =        -0.00851271  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2344: real time      1.2398
    TRIAL :  cpu time     97.2564: real time     98.0564
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.2674: real time    100.0795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3174394E-04  (-0.1457603E-04)
 number of electron      12.0000000 magnetization      -0.0000248
 augmentation part       -0.0006188 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -511.02631740
  -exchange      EXHF   =        26.49213847
  -V(xc)+E(xc)   XCENC  =       -66.88690440
  PAW double counting   =     80359.86105162   -80279.09351874
  entropy T*S    EENTRO =        -0.00571721
  eigenvalues    EBANDS =       -34.75212725
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88347091 eV

  energy without entropy =      -10.87775370  energy(sigma->0) =      -10.88156517
  exchange ACFDT corr.  =        -0.00852086  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2345: real time      1.2402
    TRIAL :  cpu time     97.0779: real time     97.8685
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.0890: real time     99.8920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8892181E-05  (-0.1625188E-04)
 number of electron      12.0000000 magnetization      -0.0000254
 augmentation part       -0.0006161 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -510.99191201
  -exchange      EXHF   =        26.49204899
  -V(xc)+E(xc)   XCENC  =       -66.88693660
  PAW double counting   =     80367.35741448   -80286.58986795
  entropy T*S    EENTRO =        -0.00571630
  eigenvalues    EBANDS =       -34.78643534
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88347980 eV

  energy without entropy =      -10.87776350  energy(sigma->0) =      -10.88157436
  exchange ACFDT corr.  =        -0.00852959  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2329: real time      1.2383
    TRIAL :  cpu time     97.1545: real time     97.9502
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.6463: real time     97.4271
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time    195.8107: real time    197.3995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9351512E-05  (-0.6621817E-05)
 number of electron      12.0000000 magnetization      -0.0000259
 augmentation part       -0.0006134 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.61849268
  -Hartree energ DENC   =      -510.98751874
  -exchange      EXHF   =        26.49215184
  -V(xc)+E(xc)   XCENC  =       -66.88692967
  PAW double counting   =     80374.58656477   -80293.81902667
  entropy T*S    EENTRO =        -0.00571607
  eigenvalues    EBANDS =       -34.79086099
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88348915 eV

  energy without entropy =      -10.87777308  energy(sigma->0) =      -10.88158379
  exchange ACFDT corr.  =        -0.00853460  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0121


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4676       2 -70.3864       3 -70.3893       4 -70.4768
 
 
 
 E-fermi :   2.6069     XC(G=0):  -4.7770     alpha+bet : -8.1680

 Fermi energy:         2.6069387115

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3714      1.00000
      2     -10.0056      1.00000
      3      -8.0499      1.00000
      4      -5.2168      1.00000
      5      -1.9201      1.00000
      6       1.9985      1.00008
      7       4.5067     -0.00000
      8       6.5135     -0.00000
      9       6.7128     -0.00000
     10      10.8305      0.00000
     11      10.8770      0.00000
     12      15.5193      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0013      1.00000
      2      -9.6336      1.00000
      3      -7.6749      1.00000
      4      -4.8324      1.00000
      5      -1.5413      1.00000
      6       2.3751      1.03460
      7       4.8242     -0.00000
      8       6.8215     -0.00000
      9       7.0128     -0.00000
     10      10.9160      0.00000
     11      11.1351      0.00000
     12      11.5759      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0013      1.00000
      2      -9.6336      1.00000
      3      -7.6749      1.00000
      4      -4.8324      1.00000
      5      -1.5413      1.00000
      6       2.3751      1.03460
      7       4.8242     -0.00000
      8       6.8215     -0.00000
      9       7.0128     -0.00000
     10      10.9160      0.00000
     11      11.1350      0.00000
     12      11.5758      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0013      1.00000
      2      -9.6336      1.00000
      3      -7.6749      1.00000
      4      -4.8324      1.00000
      5      -1.5413      1.00000
      6       2.3751      1.03460
      7       4.8242     -0.00000
      8       6.8215     -0.00000
      9       7.0128     -0.00000
     10      10.9160      0.00000
     11      11.1350      0.00000
     12      11.5758      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8906      1.00000
      2      -8.5170      1.00000
      3      -6.5500      1.00000
      4      -3.6853      1.00000
      5      -0.4179      1.00000
      6       3.4107     -0.00000
      7       5.6740     -0.00000
      8       6.6324     -0.00000
      9       7.7313     -0.00000
     10       7.8871     -0.00000
     11       8.1125      0.00000
     12       9.5578      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8906      1.00000
      2      -8.5170      1.00000
      3      -6.5500      1.00000
      4      -3.6853      1.00000
      5      -0.4179      1.00000
      6       3.4107     -0.00000
      7       5.6740     -0.00000
      8       6.6324     -0.00000
      9       7.7313     -0.00000
     10       7.8871     -0.00000
     11       8.1125      0.00000
     12       9.5578      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8906      1.00000
      2      -8.5170      1.00000
      3      -6.5500      1.00000
      4      -3.6853      1.00000
      5      -0.4179      1.00000
      6       3.4107     -0.00000
      7       5.6740     -0.00000
      8       6.6324     -0.00000
      9       7.7313     -0.00000
     10       7.8871     -0.00000
     11       8.1125      0.00000
     12       9.5578      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0366      1.00000
      2      -6.6526      1.00000
      3      -4.6763      1.00000
      4      -1.8100      1.00000
      5       1.2147      1.00000
      6       2.1781      1.00510
      7       3.4768     -0.00000
      8       5.2145     -0.00000
      9       5.3838     -0.00000
     10       7.3848     -0.00000
     11       7.8725     -0.00000
     12      10.3789      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0366      1.00000
      2      -6.6526      1.00000
      3      -4.6763      1.00000
      4      -1.8100      1.00000
      5       1.2147      1.00000
      6       2.1781      1.00510
      7       3.4768     -0.00000
      8       5.2145     -0.00000
      9       5.3838     -0.00000
     10       7.3848     -0.00000
     11       7.8725     -0.00000
     12      10.3770      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0366      1.00000
      2      -6.6526      1.00000
      3      -4.6763      1.00000
      4      -1.8100      1.00000
      5       1.2147      1.00000
      6       2.1781      1.00510
      7       3.4768     -0.00000
      8       5.2145     -0.00000
      9       5.3838     -0.00000
     10       7.3848     -0.00000
     11       7.8725     -0.00000
     12      10.3791      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4327      1.00000
      2      -4.0419      1.00000
      3      -2.1249      1.00000
      4      -2.1013      1.00000
      5      -0.7169      1.00000
      6       0.8838      1.00000
      7       1.6300      1.00000
      8       4.0316     -0.00000
      9       4.2512     -0.00000
     10       7.0431     -0.00000
     11       7.5080     -0.00000
     12       9.7823      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4327      1.00000
      2      -4.0419      1.00000
      3      -2.1249      1.00000
      4      -2.1013      1.00000
      5      -0.7169      1.00000
      6       0.8838      1.00000
      7       1.6300      1.00000
      8       4.0316     -0.00000
      9       4.2512     -0.00000
     10       7.0431     -0.00000
     11       7.5080     -0.00000
     12       9.7823      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4327      1.00000
      2      -4.0419      1.00000
      3      -2.1249      1.00000
      4      -2.1013      1.00000
      5      -0.7169      1.00000
      6       0.8838      1.00000
      7       1.6300      1.00000
      8       4.0316     -0.00000
      9       4.2512     -0.00000
     10       7.0431     -0.00000
     11       7.5080     -0.00000
     12       9.7823      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2609      1.00000
      2      -8.8894      1.00000
      3      -6.9251      1.00000
      4      -4.0668      1.00000
      5      -0.7897      1.00000
      6       3.0871     -0.00174
      7       5.4387     -0.00000
      8       7.3940     -0.00000
      9       7.5431     -0.00000
     10       9.3021      0.00000
     11       9.3036      0.00000
     12      10.2808      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2609      1.00000
      2      -8.8894      1.00000
      3      -6.9251      1.00000
      4      -4.0668      1.00000
      5      -0.7897      1.00000
      6       3.0871     -0.00174
      7       5.4387     -0.00000
      8       7.3940     -0.00000
      9       7.5431     -0.00000
     10       9.3021      0.00000
     11       9.3036      0.00000
     12      10.2811      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2609      1.00000
      2      -8.8894      1.00000
      3      -6.9251      1.00000
      4      -4.0668      1.00000
      5      -0.7897      1.00000
      6       3.0871     -0.00174
      7       5.4387     -0.00000
      8       7.3940     -0.00000
      9       7.5431     -0.00000
     10       9.3021      0.00000
     11       9.3036      0.00000
     12      10.2808      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0167     -0.00000
      7       4.9062     -0.00000
      8       5.9062     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0167     -0.00000
      7       4.9062     -0.00000
      8       5.9062     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0167     -0.00000
      7       4.9062     -0.00000
      8       5.9062     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0167     -0.00000
      7       4.9062     -0.00000
      8       5.9062     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0167     -0.00000
      7       4.9062     -0.00000
      8       5.9062     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0167     -0.00000
      7       4.9062     -0.00000
      8       5.9062     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5497      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2313      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5966     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5497      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2313      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5966     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5497      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2313      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5966     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5497      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2313      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5966     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5497      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2313      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5966     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5497      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2313      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5966     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5953      1.00000
      2      -3.5493      1.00000
      3      -2.2323      1.00000
      4      -2.1898      1.00000
      5      -0.5635      1.00000
      6       0.3076      1.00000
      7       2.6373      0.36713
      8       2.9835     -0.01114
      9       5.3634     -0.00000
     10       5.9353     -0.00000
     11       6.3516     -0.00000
     12       7.5863     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5953      1.00000
      2      -3.5493      1.00000
      3      -2.2323      1.00000
      4      -2.1898      1.00000
      5      -0.5635      1.00000
      6       0.3076      1.00000
      7       2.6373      0.36714
      8       2.9835     -0.01114
      9       5.3634     -0.00000
     10       5.9353     -0.00000
     11       6.3516     -0.00000
     12       7.5863     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5953      1.00000
      2      -3.5493      1.00000
      3      -2.2323      1.00000
      4      -2.1898      1.00000
      5      -0.5635      1.00000
      6       0.3076      1.00000
      7       2.6373      0.36714
      8       2.9835     -0.01114
      9       5.3634     -0.00000
     10       5.9353     -0.00000
     11       6.3516     -0.00000
     12       7.5863     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9221      1.00000
      2      -5.5328      1.00000
      3      -3.5593      1.00000
      4      -0.7224      1.00000
      5       2.1301      1.00199
      6       3.0457     -0.00386
      7       3.3698     -0.00000
      8       4.4415     -0.00000
      9       4.4693     -0.00000
     10       5.8973     -0.00000
     11       6.5600     -0.00000
     12       6.7323     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9221      1.00000
      2      -5.5328      1.00000
      3      -3.5593      1.00000
      4      -0.7224      1.00000
      5       2.1301      1.00199
      6       3.0457     -0.00386
      7       3.3698     -0.00000
      8       4.4415     -0.00000
      9       4.4693     -0.00000
     10       5.8973     -0.00000
     11       6.5600     -0.00000
     12       6.7323     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9221      1.00000
      2      -5.5328      1.00000
      3      -3.5593      1.00000
      4      -0.7224      1.00000
      5       2.1301      1.00199
      6       3.0457     -0.00386
      7       3.3698     -0.00000
      8       4.4415     -0.00000
      9       4.4693     -0.00000
     10       5.8973     -0.00000
     11       6.5600     -0.00000
     12       6.7323     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0414      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7510      1.00000
      7       2.2621      1.01783
      8       2.6150      0.45860
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0414      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7510      1.00000
      7       2.2621      1.01783
      8       2.6150      0.45861
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0414      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7510      1.00000
      7       2.2621      1.01783
      8       2.6150      0.45861
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0414      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7510      1.00000
      7       2.2621      1.01783
      8       2.6150      0.45860
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0414      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7510      1.00000
      7       2.2621      1.01783
      8       2.6150      0.45861
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0414      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7510      1.00000
      7       2.2621      1.01783
      8       2.6150      0.45861
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4313      1.00000
      2      -1.3235      1.00000
      3      -1.3232      1.00000
      4      -0.0759      1.00000
      5      -0.0720      1.00000
      6      -0.0010      1.00000
      7       1.6379      1.00000
      8       1.6424      1.00000
      9       3.1234     -0.00078
     10       4.8911     -0.00000
     11       5.2733     -0.00000
     12       5.2747     -0.00000
 Fermi energy:         2.6069387115

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3714      1.00000
      2     -10.0056      1.00000
      3      -8.0499      1.00000
      4      -5.2169      1.00000
      5      -1.9201      1.00000
      6       1.9985      1.00008
      7       4.5067     -0.00000
      8       6.5135     -0.00000
      9       6.7128     -0.00000
     10      10.8305      0.00000
     11      10.8770      0.00000
     12      15.5515      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0013      1.00000
      2      -9.6336      1.00000
      3      -7.6749      1.00000
      4      -4.8324      1.00000
      5      -1.5413      1.00000
      6       2.3751      1.03460
      7       4.8242     -0.00000
      8       6.8215     -0.00000
      9       7.0128     -0.00000
     10      10.9160      0.00000
     11      11.1350      0.00000
     12      11.5758      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0013      1.00000
      2      -9.6336      1.00000
      3      -7.6749      1.00000
      4      -4.8324      1.00000
      5      -1.5413      1.00000
      6       2.3751      1.03460
      7       4.8242     -0.00000
      8       6.8215     -0.00000
      9       7.0128     -0.00000
     10      10.9160      0.00000
     11      11.1350      0.00000
     12      11.5758      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0013      1.00000
      2      -9.6336      1.00000
      3      -7.6749      1.00000
      4      -4.8324      1.00000
      5      -1.5413      1.00000
      6       2.3751      1.03460
      7       4.8242     -0.00000
      8       6.8215     -0.00000
      9       7.0128     -0.00000
     10      10.9160      0.00000
     11      11.1350      0.00000
     12      11.5758      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8906      1.00000
      2      -8.5170      1.00000
      3      -6.5500      1.00000
      4      -3.6853      1.00000
      5      -0.4179      1.00000
      6       3.4107     -0.00000
      7       5.6740     -0.00000
      8       6.6324     -0.00000
      9       7.7313     -0.00000
     10       7.8871     -0.00000
     11       8.1125      0.00000
     12       9.5578      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8906      1.00000
      2      -8.5170      1.00000
      3      -6.5500      1.00000
      4      -3.6853      1.00000
      5      -0.4179      1.00000
      6       3.4107     -0.00000
      7       5.6740     -0.00000
      8       6.6324     -0.00000
      9       7.7313     -0.00000
     10       7.8871     -0.00000
     11       8.1125      0.00000
     12       9.5578      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8906      1.00000
      2      -8.5170      1.00000
      3      -6.5500      1.00000
      4      -3.6853      1.00000
      5      -0.4179      1.00000
      6       3.4107     -0.00000
      7       5.6740     -0.00000
      8       6.6324     -0.00000
      9       7.7313     -0.00000
     10       7.8871     -0.00000
     11       8.1125      0.00000
     12       9.5578      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0366      1.00000
      2      -6.6526      1.00000
      3      -4.6763      1.00000
      4      -1.8100      1.00000
      5       1.2147      1.00000
      6       2.1781      1.00510
      7       3.4768     -0.00000
      8       5.2145     -0.00000
      9       5.3838     -0.00000
     10       7.3848     -0.00000
     11       7.8725     -0.00000
     12      10.3547      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0366      1.00000
      2      -6.6526      1.00000
      3      -4.6763      1.00000
      4      -1.8100      1.00000
      5       1.2147      1.00000
      6       2.1781      1.00510
      7       3.4768     -0.00000
      8       5.2145     -0.00000
      9       5.3838     -0.00000
     10       7.3848     -0.00000
     11       7.8725     -0.00000
     12      10.3490      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0366      1.00000
      2      -6.6526      1.00000
      3      -4.6763      1.00000
      4      -1.8100      1.00000
      5       1.2147      1.00000
      6       2.1781      1.00510
      7       3.4768     -0.00000
      8       5.2145     -0.00000
      9       5.3838     -0.00000
     10       7.3848     -0.00000
     11       7.8725     -0.00000
     12      10.3749      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4327      1.00000
      2      -4.0419      1.00000
      3      -2.1249      1.00000
      4      -2.1013      1.00000
      5      -0.7169      1.00000
      6       0.8838      1.00000
      7       1.6300      1.00000
      8       4.0316     -0.00000
      9       4.2512     -0.00000
     10       7.0431     -0.00000
     11       7.5080     -0.00000
     12       9.7823      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4327      1.00000
      2      -4.0419      1.00000
      3      -2.1249      1.00000
      4      -2.1013      1.00000
      5      -0.7169      1.00000
      6       0.8838      1.00000
      7       1.6300      1.00000
      8       4.0316     -0.00000
      9       4.2512     -0.00000
     10       7.0431     -0.00000
     11       7.5080     -0.00000
     12       9.7823      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4327      1.00000
      2      -4.0419      1.00000
      3      -2.1249      1.00000
      4      -2.1013      1.00000
      5      -0.7169      1.00000
      6       0.8838      1.00000
      7       1.6300      1.00000
      8       4.0316     -0.00000
      9       4.2512     -0.00000
     10       7.0431     -0.00000
     11       7.5080     -0.00000
     12       9.7823      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2609      1.00000
      2      -8.8894      1.00000
      3      -6.9251      1.00000
      4      -4.0668      1.00000
      5      -0.7897      1.00000
      6       3.0871     -0.00174
      7       5.4387     -0.00000
      8       7.3939     -0.00000
      9       7.5431     -0.00000
     10       9.3021      0.00000
     11       9.3036      0.00000
     12      10.2812      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2609      1.00000
      2      -8.8894      1.00000
      3      -6.9251      1.00000
      4      -4.0668      1.00000
      5      -0.7897      1.00000
      6       3.0871     -0.00174
      7       5.4387     -0.00000
      8       7.3939     -0.00000
      9       7.5431     -0.00000
     10       9.3021      0.00000
     11       9.3036      0.00000
     12      10.2815      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2609      1.00000
      2      -8.8894      1.00000
      3      -6.9251      1.00000
      4      -4.0668      1.00000
      5      -0.7897      1.00000
      6       3.0871     -0.00174
      7       5.4387     -0.00000
      8       7.3939     -0.00000
      9       7.5431     -0.00000
     10       9.3021      0.00000
     11       9.3036      0.00000
     12      10.2807      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0166     -0.00000
      7       4.9062     -0.00000
      8       5.9061     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0166     -0.00000
      7       4.9062     -0.00000
      8       5.9061     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0166     -0.00000
      7       4.9062     -0.00000
      8       5.9061     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0166     -0.00000
      7       4.9062     -0.00000
      8       5.9061     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0166     -0.00000
      7       4.9062     -0.00000
      8       5.9061     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7788      1.00000
      2      -7.3990      1.00000
      3      -5.4258      1.00000
      4      -2.5510      1.00000
      5       0.6716      1.00000
      6       4.0166     -0.00000
      7       4.9062     -0.00000
      8       5.9061     -0.00000
      9       6.6937     -0.00000
     10       7.4954     -0.00000
     11       7.6327     -0.00000
     12       8.7789      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5498      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2312      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5965     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5498      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2312      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5965     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5498      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2312      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5965     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5498      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2312      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5965     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5498      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2312      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5965     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5498      1.00000
      2      -5.1592      1.00000
      3      -3.1890      1.00000
      4      -0.5031      1.00000
      5       0.2312      1.00000
      6       1.6553      1.00000
      7       3.0252     -0.00578
      8       3.5965     -0.00000
      9       5.8365     -0.00000
     10       6.4299     -0.00000
     11       6.9447     -0.00000
     12       8.0612     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5953      1.00000
      2      -3.5493      1.00000
      3      -2.2323      1.00000
      4      -2.1898      1.00000
      5      -0.5635      1.00000
      6       0.3076      1.00000
      7       2.6373      0.36728
      8       2.9835     -0.01114
      9       5.3634     -0.00000
     10       5.9353     -0.00000
     11       6.3516     -0.00000
     12       7.5863     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5953      1.00000
      2      -3.5493      1.00000
      3      -2.2323      1.00000
      4      -2.1898      1.00000
      5      -0.5635      1.00000
      6       0.3076      1.00000
      7       2.6373      0.36728
      8       2.9835     -0.01114
      9       5.3634     -0.00000
     10       5.9353     -0.00000
     11       6.3516     -0.00000
     12       7.5863     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5953      1.00000
      2      -3.5493      1.00000
      3      -2.2323      1.00000
      4      -2.1898      1.00000
      5      -0.5635      1.00000
      6       0.3076      1.00000
      7       2.6373      0.36728
      8       2.9835     -0.01114
      9       5.3634     -0.00000
     10       5.9353     -0.00000
     11       6.3516     -0.00000
     12       7.5863     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9221      1.00000
      2      -5.5328      1.00000
      3      -3.5593      1.00000
      4      -0.7224      1.00000
      5       2.1301      1.00199
      6       3.0457     -0.00386
      7       3.3698     -0.00000
      8       4.4415     -0.00000
      9       4.4693     -0.00000
     10       5.8973     -0.00000
     11       6.5600     -0.00000
     12       6.7323     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9221      1.00000
      2      -5.5328      1.00000
      3      -3.5593      1.00000
      4      -0.7224      1.00000
      5       2.1301      1.00199
      6       3.0457     -0.00386
      7       3.3698     -0.00000
      8       4.4415     -0.00000
      9       4.4693     -0.00000
     10       5.8973     -0.00000
     11       6.5600     -0.00000
     12       6.7323     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9221      1.00000
      2      -5.5328      1.00000
      3      -3.5593      1.00000
      4      -0.7224      1.00000
      5       2.1301      1.00199
      6       3.0457     -0.00386
      7       3.3698     -0.00000
      8       4.4415     -0.00000
      9       4.4693     -0.00000
     10       5.8973     -0.00000
     11       6.5600     -0.00000
     12       6.7323     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0415      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7509      1.00000
      7       2.2621      1.01782
      8       2.6149      0.45872
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0415      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7509      1.00000
      7       2.2621      1.01782
      8       2.6149      0.45872
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0415      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7509      1.00000
      7       2.2621      1.01782
      8       2.6149      0.45871
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0415      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7509      1.00000
      7       2.2621      1.01782
      8       2.6149      0.45871
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0415      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7509      1.00000
      7       2.2621      1.01782
      8       2.6149      0.45871
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3163      1.00000
      2      -2.9265      1.00000
      3      -1.0415      1.00000
      4      -1.0006      1.00000
      5       0.3669      1.00000
      6       1.7509      1.00000
      7       2.2621      1.01782
      8       2.6149      0.45872
      9       3.9069     -0.00000
     10       5.1509     -0.00000
     11       5.3928     -0.00000
     12       5.9604     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4313      1.00000
      2      -1.3236      1.00000
      3      -1.3232      1.00000
      4      -0.0760      1.00000
      5      -0.0720      1.00000
      6      -0.0011      1.00000
      7       1.6379      1.00000
      8       1.6424      1.00000
      9       3.1234     -0.00078
     10       4.8911     -0.00000
     11       5.2733     -0.00000
     12       5.2747     -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
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.674 -61.785   0.000  -0.050  -0.000  -0.000  -0.028   0.000
-61.785  33.001  -0.000   0.018   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.121   0.000  -0.000  -0.329  -0.000   0.000
 -0.050   0.018   0.000   1.651   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.028   0.016  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 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      0.0014: real time      0.0015
    FORHF :  cpu time     79.8243: real time     80.3962
    FORNL :  cpu time      0.3294: real time      0.3343
    FORCOR:  cpu time      1.8790: real time      1.8897
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.324E-06 -.336E-07 0.156E+03   0.418E-13 0.289E-13 -.155E+03   0.395E-06 -.151E-07 -.125E+01
   -.133E-06 0.319E-05 0.532E+02   -.141E-12 -.876E-13 -.530E+02   -.188E-06 -.350E-05 -.168E+00
   -.182E-06 -.404E-05 -.532E+02   0.146E-12 0.891E-13 0.529E+02   0.317E-06 0.406E-05 0.165E+00
   -.521E-06 0.802E-06 -.156E+03   -.459E-13 -.255E-13 0.155E+03   0.440E-06 -.499E-06 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.108E-06 0.671E-06 -.160E-01   0.721E-15 0.484E-14 0.000E+00   0.964E-06 0.474E-07 0.447E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.030665
      1.42873      0.82488      2.35569         0.000000     -0.000000      0.048021
      2.85746      1.64976      4.64575         0.000000      0.000000     -0.052252
      0.00000      0.00000      7.00087        -0.000001     -0.000000     -0.026434
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.011709


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88348915 eV

  energy  without entropy=      -10.87777308  energy(sigma->0) =      -10.88158379
 
 d Force =-0.4568507E-03[-0.568E-03,-0.346E-03]  d Energy =-0.4850639E-03 0.282E-04
 d Force = 0.1356295E+01[ 0.135E+01, 0.136E+01]  d Ewald  = 0.1356296E+01-0.263E-06


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


    POTLOK:  cpu time      1.8744: real time      1.8851


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.277E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3611
 eigenvalue spectrum of G is  0.8309  7.8913


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


    WAVPRE:  cpu time      0.0054: real time      0.1089
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0340
    POTLOK:  cpu time      1.8754: real time      1.8867
    EDDIAG:  cpu time     96.6587: real time     97.4464
    CHARGE:  cpu time      0.1320: real time      0.1332
 writing wavefunctions
     LOOP+:  cpu time   1172.6302: real time   1182.5997


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


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2227: real time      1.2281
    TRIAL :  cpu time     96.9087: real time     97.7131
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     98.9124: real time     99.7297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2936537E-02  (-0.2789418E-02)
 number of electron      12.0000000 magnetization      -0.0000296
 augmentation part       -0.0006321 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -512.69941409
  -exchange      EXHF   =        26.50029696
  -V(xc)+E(xc)   XCENC  =       -66.88436033
  PAW double counting   =     80375.07383354   -80294.30727747
  entropy T*S    EENTRO =        -0.00590283
  eigenvalues    EBANDS =       -35.18951664
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88054326 eV

  energy without entropy =      -10.87464043  energy(sigma->0) =      -10.87857565
  exchange ACFDT corr.  =        -0.00829290  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2245: real time      1.2302
    TRIAL :  cpu time     97.0037: real time     97.8053
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1314: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     99.0049: real time     99.8190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409805E-02  (-0.1336402E-02)
 number of electron      12.0000000 magnetization      -0.0000300
 augmentation part       -0.0006183 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.03349261
  -exchange      EXHF   =        26.50241621
  -V(xc)+E(xc)   XCENC  =       -66.88371891
  PAW double counting   =     80381.24293523   -80300.47641745
  entropy T*S    EENTRO =        -0.00590839
  eigenvalues    EBANDS =       -34.85956696
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88195307 eV

  energy without entropy =      -10.87604467  energy(sigma->0) =      -10.87998360
  exchange ACFDT corr.  =        -0.00824631  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2333: real time      1.2391
    TRIAL :  cpu time     96.9293: real time     97.7337
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1312: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time     98.9384: real time     99.7552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015669E-02  (-0.8573021E-03)
 number of electron      12.0000000 magnetization      -0.0000305
 augmentation part       -0.0006031 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.23523170
  -exchange      EXHF   =        26.50412635
  -V(xc)+E(xc)   XCENC  =       -66.88322506
  PAW double counting   =     80387.86456446   -80307.09799612
  entropy T*S    EENTRO =        -0.00591488
  eigenvalues    EBANDS =       -34.66109252
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88296873 eV

  energy without entropy =      -10.87705385  energy(sigma->0) =      -10.88099711
  exchange ACFDT corr.  =        -0.00821535  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2342: real time      1.2396
    TRIAL :  cpu time     97.2416: real time     98.0524
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1323: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.2534: real time    100.0767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4823339E-03  (-0.4891165E-03)
 number of electron      12.0000000 magnetization      -0.0000311
 augmentation part       -0.0005881 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.18967249
  -exchange      EXHF   =        26.50462181
  -V(xc)+E(xc)   XCENC  =       -66.88312019
  PAW double counting   =     80391.48093220   -80310.71435058
  entropy T*S    EENTRO =        -0.00591923
  eigenvalues    EBANDS =       -34.70774120
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88345107 eV

  energy without entropy =      -10.87753184  energy(sigma->0) =      -10.88147799
  exchange ACFDT corr.  =        -0.00821111  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6481
    SETDIJ:  cpu time      1.2333: real time      1.2387
    TRIAL :  cpu time     97.0918: real time     97.8926
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1321: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.1015: real time     99.9149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3522233E-03  (-0.2016301E-03)
 number of electron      12.0000000 magnetization      -0.0000317
 augmentation part       -0.0005748 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.05429257
  -exchange      EXHF   =        26.50448631
  -V(xc)+E(xc)   XCENC  =       -66.88319913
  PAW double counting   =     80393.67493191   -80312.90826913
  entropy T*S    EENTRO =        -0.00592216
  eigenvalues    EBANDS =       -34.84333571
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88380329 eV

  energy without entropy =      -10.87788113  energy(sigma->0) =      -10.88182924
  exchange ACFDT corr.  =        -0.00821987  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2341: real time      1.2398
    TRIAL :  cpu time     97.1723: real time     97.9759
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1835: real time     99.9996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189305E-03  (-0.1532663E-03)
 number of electron      12.0000000 magnetization      -0.0000323
 augmentation part       -0.0005637 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -512.99233576
  -exchange      EXHF   =        26.50448280
  -V(xc)+E(xc)   XCENC  =       -66.88320703
  PAW double counting   =     80397.14676397   -80316.38000905
  entropy T*S    EENTRO =        -0.00592407
  eigenvalues    EBANDS =       -34.90548925
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88392222 eV

  energy without entropy =      -10.87799815  energy(sigma->0) =      -10.88194753
  exchange ACFDT corr.  =        -0.00822164  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2350: real time      1.2404
    TRIAL :  cpu time     97.0298: real time     97.8296
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0419: real time     99.8540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1084009E-03  (-0.6357952E-04)
 number of electron      12.0000000 magnetization      -0.0000329
 augmentation part       -0.0005554 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.02331046
  -exchange      EXHF   =        26.50474534
  -V(xc)+E(xc)   XCENC  =       -66.88310997
  PAW double counting   =     80402.29659493   -80321.52985221
  entropy T*S    EENTRO =        -0.00592463
  eigenvalues    EBANDS =       -34.87496844
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88403062 eV

  energy without entropy =      -10.87810599  energy(sigma->0) =      -10.88205575
  exchange ACFDT corr.  =        -0.00821115  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time     97.0091: real time     97.8088
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1314: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.0223: real time     99.8344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4436180E-04  (-0.5162197E-04)
 number of electron      12.0000000 magnetization      -0.0000336
 augmentation part       -0.0005495 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.07752059
  -exchange      EXHF   =        26.50500727
  -V(xc)+E(xc)   XCENC  =       -66.88300932
  PAW double counting   =     80406.96107599   -80326.19434156
  entropy T*S    EENTRO =        -0.00592407
  eigenvalues    EBANDS =       -34.82115641
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88407498 eV

  energy without entropy =      -10.87815092  energy(sigma->0) =      -10.88210029
  exchange ACFDT corr.  =        -0.00819796  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2370: real time      1.2424
    TRIAL :  cpu time     97.0627: real time     97.8534
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.0774: real time     99.8802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3620714E-04  (-0.2491427E-04)
 number of electron      12.0000000 magnetization      -0.0000343
 augmentation part       -0.0005448 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.09905907
  -exchange      EXHF   =        26.50507403
  -V(xc)+E(xc)   XCENC  =       -66.88297906
  PAW double counting   =     80409.88548401   -80329.11871563
  entropy T*S    EENTRO =        -0.00592319
  eigenvalues    EBANDS =       -34.79978566
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88411119 eV

  energy without entropy =      -10.87818800  energy(sigma->0) =      -10.88213679
  exchange ACFDT corr.  =        -0.00818868  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2376: real time      1.2430
    TRIAL :  cpu time     97.0900: real time     97.8900
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.1055: real time     99.9177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2087413E-04  (-0.2074689E-04)
 number of electron      12.0000000 magnetization      -0.0000350
 augmentation part       -0.0005403 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.08483181
  -exchange      EXHF   =        26.50497117
  -V(xc)+E(xc)   XCENC  =       -66.88301196
  PAW double counting   =     80412.02717852   -80331.26038703
  entropy T*S    EENTRO =        -0.00592228
  eigenvalues    EBANDS =       -34.81392202
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88413207 eV

  energy without entropy =      -10.87820979  energy(sigma->0) =      -10.88215797
  exchange ACFDT corr.  =        -0.00818285  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2332: real time      1.2386
    TRIAL :  cpu time     97.0734: real time     97.8762
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0836: real time     99.8985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504301E-04  (-0.1008087E-04)
 number of electron      12.0000000 magnetization      -0.0000357
 augmentation part       -0.0005358 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.06375661
  -exchange      EXHF   =        26.50484617
  -V(xc)+E(xc)   XCENC  =       -66.88305500
  PAW double counting   =     80414.74237065   -80333.97557115
  entropy T*S    EENTRO =        -0.00592131
  eigenvalues    EBANDS =       -34.83485314
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88414711 eV

  energy without entropy =      -10.87822580  energy(sigma->0) =      -10.88217334
  exchange ACFDT corr.  =        -0.00818153  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6478
    SETDIJ:  cpu time      1.2352: real time      1.2409
    TRIAL :  cpu time     96.8772: real time     97.6802
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.7884: real time     97.5735
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time    195.6773: real time    197.2777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8572053E-05  (-0.7075640E-05)
 number of electron      12.0000000 magnetization      -0.0000364
 augmentation part       -0.0005317 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.72236111
  -Hartree energ DENC   =      -513.05733506
  -exchange      EXHF   =        26.50482937
  -V(xc)+E(xc)   XCENC  =       -66.88307042
  PAW double counting   =     80418.39190860   -80337.62512898
  entropy T*S    EENTRO =        -0.00592037
  eigenvalues    EBANDS =       -34.84120500
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88415568 eV

  energy without entropy =      -10.87823531  energy(sigma->0) =      -10.88218222
  exchange ACFDT corr.  =        -0.00817745  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9205


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4794       2 -70.3856       3 -70.3796       4 -70.4712
 
 
 
 E-fermi :   2.6049     XC(G=0):  -4.7748     alpha+bet : -8.1680

 Fermi energy:         2.6048558189

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3888      1.00000
      2      -9.9971      1.00000
      3      -8.0616      1.00000
      4      -5.2082      1.00000
      5      -1.9187      1.00000
      6       2.0133      1.00012
      7       4.5092     -0.00000
      8       6.5163     -0.00000
      9       6.7170     -0.00000
     10      10.8359      0.00000
     11      10.8790      0.00000
     12      15.4978      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0187      1.00000
      2      -9.6251      1.00000
      3      -7.6866      1.00000
      4      -4.8237      1.00000
      5      -1.5399      1.00000
      6       2.3896      1.03142
      7       4.8267     -0.00000
      8       6.8240     -0.00000
      9       7.0169     -0.00000
     10      10.9113      0.00000
     11      11.1379      0.00000
     12      11.5696      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0187      1.00000
      2      -9.6251      1.00000
      3      -7.6866      1.00000
      4      -4.8237      1.00000
      5      -1.5399      1.00000
      6       2.3896      1.03142
      7       4.8267     -0.00000
      8       6.8240     -0.00000
      9       7.0169     -0.00000
     10      10.9113      0.00000
     11      11.1378      0.00000
     12      11.5696      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0187      1.00000
      2      -9.6251      1.00000
      3      -7.6866      1.00000
      4      -4.8237      1.00000
      5      -1.5399      1.00000
      6       2.3896      1.03142
      7       4.8267     -0.00000
      8       6.8240     -0.00000
      9       7.0169     -0.00000
     10      10.9113      0.00000
     11      11.1378      0.00000
     12      11.5696      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.5084      1.00000
      3      -6.5619      1.00000
      4      -3.6764      1.00000
      5      -0.4166      1.00000
      6       3.4235     -0.00000
      7       5.6754     -0.00000
      8       6.6181     -0.00000
      9       7.7373     -0.00000
     10       7.8944     -0.00000
     11       8.1123      0.00000
     12       9.5480      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.5084      1.00000
      3      -6.5619      1.00000
      4      -3.6764      1.00000
      5      -0.4166      1.00000
      6       3.4235     -0.00000
      7       5.6754     -0.00000
      8       6.6181     -0.00000
      9       7.7373     -0.00000
     10       7.8944     -0.00000
     11       8.1122      0.00000
     12       9.5480      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9082      1.00000
      2      -8.5084      1.00000
      3      -6.5619      1.00000
      4      -3.6764      1.00000
      5      -0.4166      1.00000
      6       3.4235     -0.00000
      7       5.6754     -0.00000
      8       6.6181     -0.00000
      9       7.7373     -0.00000
     10       7.8944     -0.00000
     11       8.1123      0.00000
     12       9.5480      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0546      1.00000
      2      -6.6438      1.00000
      3      -4.6885      1.00000
      4      -1.8009      1.00000
      5       1.2116      1.00000
      6       2.1639      1.00398
      7       3.4862     -0.00000
      8       5.2112     -0.00000
      9       5.3887     -0.00000
     10       7.3878     -0.00000
     11       7.8805     -0.00000
     12      10.3585      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0546      1.00000
      2      -6.6438      1.00000
      3      -4.6885      1.00000
      4      -1.8009      1.00000
      5       1.2116      1.00000
      6       2.1639      1.00398
      7       3.4862     -0.00000
      8       5.2112     -0.00000
      9       5.3887     -0.00000
     10       7.3878     -0.00000
     11       7.8805     -0.00000
     12      10.3544      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0546      1.00000
      2      -6.6438      1.00000
      3      -4.6885      1.00000
      4      -1.8009      1.00000
      5       1.2116      1.00000
      6       2.1639      1.00398
      7       3.4862     -0.00000
      8       5.2112     -0.00000
      9       5.3887     -0.00000
     10       7.3878     -0.00000
     11       7.8805     -0.00000
     12      10.3592      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4514      1.00000
      2      -4.0329      1.00000
      3      -2.1413      1.00000
      4      -2.1161      1.00000
      5      -0.7081      1.00000
      6       0.8858      1.00000
      7       1.6258      1.00000
      8       4.0313     -0.00000
      9       4.2624     -0.00000
     10       7.0475     -0.00000
     11       7.5185     -0.00000
     12       9.7633      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4514      1.00000
      2      -4.0329      1.00000
      3      -2.1413      1.00000
      4      -2.1161      1.00000
      5      -0.7081      1.00000
      6       0.8858      1.00000
      7       1.6258      1.00000
      8       4.0313     -0.00000
      9       4.2624     -0.00000
     10       7.0475     -0.00000
     11       7.5185     -0.00000
     12       9.7633      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4514      1.00000
      2      -4.0329      1.00000
      3      -2.1413      1.00000
      4      -2.1161      1.00000
      5      -0.7081      1.00000
      6       0.8858      1.00000
      7       1.6258      1.00000
      8       4.0313     -0.00000
      9       4.2624     -0.00000
     10       7.0475     -0.00000
     11       7.5185     -0.00000
     12       9.7633      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2785      1.00000
      2      -8.8808      1.00000
      3      -6.9369      1.00000
      4      -4.0580      1.00000
      5      -0.7884      1.00000
      6       3.1008     -0.00127
      7       5.4412     -0.00000
      8       7.3947     -0.00000
      9       7.5464     -0.00000
     10       9.2852      0.00000
     11       9.2872      0.00000
     12      10.2888      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2785      1.00000
      2      -8.8808      1.00000
      3      -6.9369      1.00000
      4      -4.0580      1.00000
      5      -0.7884      1.00000
      6       3.1008     -0.00127
      7       5.4412     -0.00000
      8       7.3947     -0.00000
      9       7.5464     -0.00000
     10       9.2852      0.00000
     11       9.2872      0.00000
     12      10.2891      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2785      1.00000
      2      -8.8808      1.00000
      3      -6.9369      1.00000
      4      -4.0580      1.00000
      5      -0.7884      1.00000
      6       3.1008     -0.00127
      7       5.4412     -0.00000
      8       7.3947     -0.00000
      9       7.5464     -0.00000
     10       9.2852      0.00000
     11       9.2872      0.00000
     12      10.2888      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7967      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5419      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6936     -0.00000
     10       7.4844     -0.00000
     11       7.6194     -0.00000
     12       8.7852      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7967      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5419      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6936     -0.00000
     10       7.4844     -0.00000
     11       7.6194     -0.00000
     12       8.7852      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7967      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5419      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6936     -0.00000
     10       7.4844     -0.00000
     11       7.6194     -0.00000
     12       8.7852      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7967      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5419      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6936     -0.00000
     10       7.4844     -0.00000
     11       7.6194     -0.00000
     12       8.7852      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7967      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5419      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6936     -0.00000
     10       7.4844     -0.00000
     11       7.6194     -0.00000
     12       8.7852      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7967      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5419      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6936     -0.00000
     10       7.4844     -0.00000
     11       7.6194     -0.00000
     12       8.7852      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5682      1.00000
      2      -5.1503      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5682      1.00000
      2      -5.1503      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5682      1.00000
      2      -5.1503      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5682      1.00000
      2      -5.1503      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5682      1.00000
      2      -5.1503      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5682      1.00000
      2      -5.1503      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6116      1.00000
      2      -3.5717      1.00000
      3      -2.2220      1.00000
      4      -2.1830      1.00000
      5      -0.5761      1.00000
      6       0.2959      1.00000
      7       2.6486      0.32156
      8       2.9904     -0.00997
      9       5.3611     -0.00000
     10       5.9375     -0.00000
     11       6.3377     -0.00000
     12       7.5948     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6116      1.00000
      2      -3.5717      1.00000
      3      -2.2220      1.00000
      4      -2.1830      1.00000
      5      -0.5761      1.00000
      6       0.2959      1.00000
      7       2.6486      0.32156
      8       2.9904     -0.00997
      9       5.3611     -0.00000
     10       5.9375     -0.00000
     11       6.3377     -0.00000
     12       7.5948     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6116      1.00000
      2      -3.5717      1.00000
      3      -2.2220      1.00000
      4      -2.1830      1.00000
      5      -0.5761      1.00000
      6       0.2959      1.00000
      7       2.6486      0.32156
      8       2.9904     -0.00997
      9       5.3611     -0.00000
     10       5.9375     -0.00000
     11       6.3377     -0.00000
     12       7.5948     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9406      1.00000
      2      -5.5240      1.00000
      3      -3.5718      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00184
      6       3.0248     -0.00558
      7       3.3588     -0.00000
      8       4.4495     -0.00000
      9       4.4771     -0.00000
     10       5.8879     -0.00000
     11       6.5736     -0.00000
     12       6.7203     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9406      1.00000
      2      -5.5240      1.00000
      3      -3.5718      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00184
      6       3.0248     -0.00558
      7       3.3588     -0.00000
      8       4.4495     -0.00000
      9       4.4771     -0.00000
     10       5.8879     -0.00000
     11       6.5736     -0.00000
     12       6.7203     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9406      1.00000
      2      -5.5240      1.00000
      3      -3.5718      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00184
      6       3.0248     -0.00558
      7       3.3588     -0.00000
      8       4.4495     -0.00000
      9       4.4771     -0.00000
     10       5.8879     -0.00000
     11       6.5736     -0.00000
     12       6.7203     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3356      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7453      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48500
      9       3.9132     -0.00000
     10       5.1513     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3356      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7453      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48500
      9       3.9132     -0.00000
     10       5.1513     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3356      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7453      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48499
      9       3.9132     -0.00000
     10       5.1513     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3356      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7453      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48499
      9       3.9132     -0.00000
     10       5.1513     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3356      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7453      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48499
      9       3.9132     -0.00000
     10       5.1513     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3356      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7453      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48500
      9       3.9132     -0.00000
     10       5.1513     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4457      1.00000
      2      -1.3475      1.00000
      3      -1.3471      1.00000
      4      -0.0701      1.00000
      5      -0.0669      1.00000
      6       0.0113      1.00000
      7       1.6261      1.00000
      8       1.6300      1.00000
      9       3.1116     -0.00098
     10       4.8978     -0.00000
     11       5.2814     -0.00000
     12       5.2869     -0.00000
 Fermi energy:         2.6048558189

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3888      1.00000
      2      -9.9971      1.00000
      3      -8.0616      1.00000
      4      -5.2082      1.00000
      5      -1.9187      1.00000
      6       2.0133      1.00012
      7       4.5092     -0.00000
      8       6.5163     -0.00000
      9       6.7169     -0.00000
     10      10.8359      0.00000
     11      10.8790      0.00000
     12      15.5373      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0187      1.00000
      2      -9.6251      1.00000
      3      -7.6867      1.00000
      4      -4.8237      1.00000
      5      -1.5399      1.00000
      6       2.3896      1.03142
      7       4.8267     -0.00000
      8       6.8240     -0.00000
      9       7.0169     -0.00000
     10      10.9113      0.00000
     11      11.1378      0.00000
     12      11.5695      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0187      1.00000
      2      -9.6251      1.00000
      3      -7.6867      1.00000
      4      -4.8237      1.00000
      5      -1.5399      1.00000
      6       2.3896      1.03142
      7       4.8267     -0.00000
      8       6.8240     -0.00000
      9       7.0169     -0.00000
     10      10.9113      0.00000
     11      11.1378      0.00000
     12      11.5695      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0187      1.00000
      2      -9.6251      1.00000
      3      -7.6867      1.00000
      4      -4.8237      1.00000
      5      -1.5399      1.00000
      6       2.3896      1.03142
      7       4.8267     -0.00000
      8       6.8240     -0.00000
      9       7.0169     -0.00000
     10      10.9113      0.00000
     11      11.1378      0.00000
     12      11.5695      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5084      1.00000
      3      -6.5619      1.00000
      4      -3.6764      1.00000
      5      -0.4166      1.00000
      6       3.4235     -0.00000
      7       5.6754     -0.00000
      8       6.6181     -0.00000
      9       7.7373     -0.00000
     10       7.8944     -0.00000
     11       8.1122      0.00000
     12       9.5479      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5084      1.00000
      3      -6.5619      1.00000
      4      -3.6764      1.00000
      5      -0.4166      1.00000
      6       3.4235     -0.00000
      7       5.6754     -0.00000
      8       6.6181     -0.00000
      9       7.7373     -0.00000
     10       7.8944     -0.00000
     11       8.1122      0.00000
     12       9.5479      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5084      1.00000
      3      -6.5619      1.00000
      4      -3.6764      1.00000
      5      -0.4166      1.00000
      6       3.4235     -0.00000
      7       5.6754     -0.00000
      8       6.6181     -0.00000
      9       7.7373     -0.00000
     10       7.8944     -0.00000
     11       8.1122      0.00000
     12       9.5479      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0547      1.00000
      2      -6.6438      1.00000
      3      -4.6885      1.00000
      4      -1.8009      1.00000
      5       1.2116      1.00000
      6       2.1639      1.00398
      7       3.4862     -0.00000
      8       5.2112     -0.00000
      9       5.3887     -0.00000
     10       7.3878     -0.00000
     11       7.8805     -0.00000
     12      10.3091      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0547      1.00000
      2      -6.6438      1.00000
      3      -4.6885      1.00000
      4      -1.8009      1.00000
      5       1.2116      1.00000
      6       2.1639      1.00398
      7       3.4862     -0.00000
      8       5.2112     -0.00000
      9       5.3887     -0.00000
     10       7.3878     -0.00000
     11       7.8805     -0.00000
     12      10.2964      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0547      1.00000
      2      -6.6438      1.00000
      3      -4.6885      1.00000
      4      -1.8009      1.00000
      5       1.2116      1.00000
      6       2.1639      1.00398
      7       3.4862     -0.00000
      8       5.2112     -0.00000
      9       5.3887     -0.00000
     10       7.3878     -0.00000
     11       7.8805     -0.00000
     12      10.3510      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4514      1.00000
      2      -4.0329      1.00000
      3      -2.1413      1.00000
      4      -2.1162      1.00000
      5      -0.7081      1.00000
      6       0.8858      1.00000
      7       1.6258      1.00000
      8       4.0313     -0.00000
      9       4.2623     -0.00000
     10       7.0474     -0.00000
     11       7.5185     -0.00000
     12       9.7632      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4514      1.00000
      2      -4.0329      1.00000
      3      -2.1413      1.00000
      4      -2.1162      1.00000
      5      -0.7081      1.00000
      6       0.8858      1.00000
      7       1.6258      1.00000
      8       4.0313     -0.00000
      9       4.2623     -0.00000
     10       7.0474     -0.00000
     11       7.5185     -0.00000
     12       9.7632      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4514      1.00000
      2      -4.0329      1.00000
      3      -2.1413      1.00000
      4      -2.1162      1.00000
      5      -0.7081      1.00000
      6       0.8858      1.00000
      7       1.6258      1.00000
      8       4.0313     -0.00000
      9       4.2623     -0.00000
     10       7.0474     -0.00000
     11       7.5185     -0.00000
     12       9.7632      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2785      1.00000
      2      -8.8808      1.00000
      3      -6.9369      1.00000
      4      -4.0580      1.00000
      5      -0.7884      1.00000
      6       3.1008     -0.00127
      7       5.4412     -0.00000
      8       7.3947     -0.00000
      9       7.5464     -0.00000
     10       9.2852      0.00000
     11       9.2871      0.00000
     12      10.2892      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2785      1.00000
      2      -8.8808      1.00000
      3      -6.9369      1.00000
      4      -4.0580      1.00000
      5      -0.7884      1.00000
      6       3.1008     -0.00127
      7       5.4412     -0.00000
      8       7.3947     -0.00000
      9       7.5464     -0.00000
     10       9.2852      0.00000
     11       9.2871      0.00000
     12      10.2895      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2785      1.00000
      2      -8.8808      1.00000
      3      -6.9369      1.00000
      4      -4.0580      1.00000
      5      -0.7884      1.00000
      6       3.1008     -0.00127
      7       5.4412     -0.00000
      8       7.3947     -0.00000
      9       7.5464     -0.00000
     10       9.2852      0.00000
     11       9.2871      0.00000
     12      10.2887      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5420      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6935     -0.00000
     10       7.4844     -0.00000
     11       7.6193     -0.00000
     12       8.7852      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5420      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6935     -0.00000
     10       7.4844     -0.00000
     11       7.6193     -0.00000
     12       8.7852      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5420      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6935     -0.00000
     10       7.4844     -0.00000
     11       7.6193     -0.00000
     12       8.7852      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5420      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6935     -0.00000
     10       7.4844     -0.00000
     11       7.6193     -0.00000
     12       8.7852      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5420      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6935     -0.00000
     10       7.4844     -0.00000
     11       7.6193     -0.00000
     12       8.7852      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3903      1.00000
      3      -5.4379      1.00000
      4      -2.5420      1.00000
      5       0.6727      1.00000
      6       4.0119     -0.00000
      7       4.9062     -0.00000
      8       5.9144     -0.00000
      9       6.6935     -0.00000
     10       7.4844     -0.00000
     11       7.6193     -0.00000
     12       8.7852      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5683      1.00000
      2      -5.1504      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5683      1.00000
      2      -5.1504      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5683      1.00000
      2      -5.1504      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5683      1.00000
      2      -5.1504      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5683      1.00000
      2      -5.1504      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5683      1.00000
      2      -5.1504      1.00000
      3      -3.2015      1.00000
      4      -0.5006      1.00000
      5       0.2196      1.00000
      6       1.6622      1.00000
      7       3.0284     -0.00535
      8       3.5836     -0.00000
      9       5.8332     -0.00000
     10       6.4376     -0.00000
     11       6.9456     -0.00000
     12       8.0705      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6116      1.00000
      2      -3.5717      1.00000
      3      -2.2220      1.00000
      4      -2.1830      1.00000
      5      -0.5761      1.00000
      6       0.2958      1.00000
      7       2.6485      0.32175
      8       2.9904     -0.00998
      9       5.3611     -0.00000
     10       5.9375     -0.00000
     11       6.3377     -0.00000
     12       7.5948     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6116      1.00000
      2      -3.5717      1.00000
      3      -2.2220      1.00000
      4      -2.1830      1.00000
      5      -0.5761      1.00000
      6       0.2958      1.00000
      7       2.6485      0.32176
      8       2.9904     -0.00998
      9       5.3611     -0.00000
     10       5.9375     -0.00000
     11       6.3377     -0.00000
     12       7.5948     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6116      1.00000
      2      -3.5717      1.00000
      3      -2.2220      1.00000
      4      -2.1830      1.00000
      5      -0.5761      1.00000
      6       0.2958      1.00000
      7       2.6485      0.32175
      8       2.9904     -0.00998
      9       5.3611     -0.00000
     10       5.9375     -0.00000
     11       6.3377     -0.00000
     12       7.5948     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9406      1.00000
      2      -5.5240      1.00000
      3      -3.5719      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00183
      6       3.0248     -0.00558
      7       3.3588     -0.00000
      8       4.4494     -0.00000
      9       4.4771     -0.00000
     10       5.8879     -0.00000
     11       6.5736     -0.00000
     12       6.7203     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9406      1.00000
      2      -5.5240      1.00000
      3      -3.5719      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00183
      6       3.0248     -0.00558
      7       3.3588     -0.00000
      8       4.4494     -0.00000
      9       4.4771     -0.00000
     10       5.8879     -0.00000
     11       6.5736     -0.00000
     12       6.7203     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9406      1.00000
      2      -5.5240      1.00000
      3      -3.5719      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00183
      6       3.0248     -0.00558
      7       3.3588     -0.00000
      8       4.4494     -0.00000
      9       4.4771     -0.00000
     10       5.8879     -0.00000
     11       6.5736     -0.00000
     12       6.7203     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3357      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7452      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48515
      9       3.9132     -0.00000
     10       5.1512     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3357      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7452      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48515
      9       3.9132     -0.00000
     10       5.1512     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3357      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7452      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48515
      9       3.9132     -0.00000
     10       5.1512     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3357      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7452      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48515
      9       3.9132     -0.00000
     10       5.1512     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3357      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7452      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48515
      9       3.9132     -0.00000
     10       5.1512     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3357      1.00000
      2      -2.9179      1.00000
      3      -1.0530      1.00000
      4      -1.0216      1.00000
      5       0.3754      1.00000
      6       1.7452      1.00000
      7       2.2525      1.01607
      8       2.6076      0.48515
      9       3.9132     -0.00000
     10       5.1512     -0.00000
     11       5.3970     -0.00000
     12       5.9542     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4457      1.00000
      2      -1.3475      1.00000
      3      -1.3471      1.00000
      4      -0.0701      1.00000
      5      -0.0669      1.00000
      6       0.0112      1.00000
      7       1.6260      1.00000
      8       1.6300      1.00000
      9       3.1116     -0.00098
     10       4.8977     -0.00000
     11       5.2813     -0.00000
     12       5.2868     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.631 -61.762  -0.000  -0.043   0.000   0.000  -0.029  -0.000
-61.762  32.989   0.000   0.015  -0.000  -0.000   0.017   0.000
 -0.000   0.000   2.121   0.000  -0.000  -0.329  -0.000   0.000
 -0.043   0.015   0.000   1.647  -0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000  -0.000   2.121   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.029   0.017  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.6333: real time     80.2044
    FORNL :  cpu time      0.3291: real time      0.3339
    FORCOR:  cpu time      1.8772: real time      1.8882
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.489E-06 -.118E-05 0.156E+03   0.413E-13 0.283E-13 -.155E+03   -.613E-06 0.117E-05 -.125E+01
   0.105E-05 0.513E-07 0.536E+02   -.145E-12 -.876E-13 -.533E+02   -.110E-05 0.719E-07 -.280E+00
   -.165E-05 0.732E-06 -.535E+02   0.148E-12 0.879E-13 0.532E+02   0.175E-05 -.862E-06 0.256E+00
   0.168E-06 -.351E-06 -.156E+03   -.433E-13 -.238E-13 0.155E+03   -.101E-06 0.221E-06 0.128E+01
 -----------------------------------------------------------------------------------------------
   0.450E-06 -.556E-06 -.106E-01   0.721E-15 0.484E-14 -.284E-13   -.688E-07 0.602E-06 0.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.042608
      1.42873      0.82488      2.36019        -0.000000     -0.000000     -0.007334
      2.85746      1.64976      4.63682         0.000000      0.000000     -0.005828
      0.00000      0.00000      6.99191         0.000000     -0.000000     -0.029446
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.001363


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88415568 eV

  energy  without entropy=      -10.87823531  energy(sigma->0) =      -10.88218222
 
 d Force = 0.6014491E-03[ 0.283E-03, 0.920E-03]  d Energy = 0.6665316E-03-0.651E-04
 d Force =-0.2103867E+01[-0.211E+01,-0.210E+01]  d Ewald  =-0.2103868E+01 0.123E-05


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


    POTLOK:  cpu time      1.8750: real time      1.8864


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.461E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5245
 eigenvalue spectrum of G is  2.5245


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


    WAVPRE:  cpu time      0.0054: real time      0.0512
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0337: real time      0.0339
    POTLOK:  cpu time      1.8787: real time      1.8901
    EDDIAG:  cpu time     96.7250: real time     97.5086
    CHARGE:  cpu time      0.1319: real time      0.1332
 writing wavefunctions
     LOOP+:  cpu time   1468.3094: real time   1480.5734


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


    POTLOK:  cpu time      0.6432: real time      0.6486
    SETDIJ:  cpu time      1.2351: real time      1.2418
    TRIAL :  cpu time     97.0987: real time     97.8937
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1323: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.1152: real time     99.9241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6006703E-04  (-0.2771851E-03)
 number of electron      12.0000000 magnetization      -0.0000413
 augmentation part       -0.0005265 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.85890711
  -Hartree energ DENC   =      -513.17809625
  -exchange      EXHF   =        26.50570788
  -V(xc)+E(xc)   XCENC  =       -66.88276764
  PAW double counting   =     80422.40518986   -80341.63852830
  entropy T*S    EENTRO =        -0.00592740
  eigenvalues    EBANDS =       -34.85800555
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88408704 eV

  energy without entropy =      -10.87815965  energy(sigma->0) =      -10.88211124
  exchange ACFDT corr.  =        -0.00813994  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2374: real time      1.2433
    TRIAL :  cpu time     97.1133: real time     97.9026
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1277: real time     99.9298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4994951E-04  (-0.5290509E-04)
 number of electron      12.0000000 magnetization      -0.0000419
 augmentation part       -0.0005243 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.85890711
  -Hartree energ DENC   =      -513.18744450
  -exchange      EXHF   =        26.50587648
  -V(xc)+E(xc)   XCENC  =       -66.88269972
  PAW double counting   =     80423.46565124   -80342.69898092
  entropy T*S    EENTRO =        -0.00592829
  eigenvalues    EBANDS =       -34.84895244
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88413699 eV

  energy without entropy =      -10.87820870  energy(sigma->0) =      -10.88216089
  exchange ACFDT corr.  =        -0.00813754  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2363: real time      1.2417
    TRIAL :  cpu time     96.8244: real time     97.6140
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     98.8369: real time     99.6386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3994565E-04  (-0.5275594E-04)
 number of electron      12.0000000 magnetization      -0.0000426
 augmentation part       -0.0005221 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.85890711
  -Hartree energ DENC   =      -513.19806834
  -exchange      EXHF   =        26.50605481
  -V(xc)+E(xc)   XCENC  =       -66.88262748
  PAW double counting   =     80425.49008092   -80344.72340517
  entropy T*S    EENTRO =        -0.00592869
  eigenvalues    EBANDS =       -34.83862365
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88417694 eV

  energy without entropy =      -10.87824825  energy(sigma->0) =      -10.88220071
  exchange ACFDT corr.  =        -0.00813655  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6474
    SETDIJ:  cpu time      1.2371: real time      1.2425
    TRIAL :  cpu time     96.9831: real time     97.7812
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     98.9965: real time     99.8067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1865264E-06  (-0.2734915E-04)
 number of electron      12.0000000 magnetization      -0.0000434
 augmentation part       -0.0005203 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.85890711
  -Hartree energ DENC   =      -513.20578941
  -exchange      EXHF   =        26.50616568
  -V(xc)+E(xc)   XCENC  =       -66.88258288
  PAW double counting   =     80427.59133703   -80346.82464742
  entropy T*S    EENTRO =        -0.00592773
  eigenvalues    EBANDS =       -34.83107171
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88417712 eV

  energy without entropy =      -10.87824940  energy(sigma->0) =      -10.88220122
  exchange ACFDT corr.  =        -0.00813587  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2152: real time      1.2205
    TRIAL :  cpu time     97.0473: real time     97.8338
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.0393: real time     99.8380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760726E-04  (-0.8454845E-05)
 number of electron      12.0000000 magnetization      -0.0000443
 augmentation part       -0.0005189 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.85890711
  -Hartree energ DENC   =      -513.20878827
  -exchange      EXHF   =        26.50618865
  -V(xc)+E(xc)   XCENC  =       -66.88257264
  PAW double counting   =     80429.21588722   -80348.44921153
  entropy T*S    EENTRO =        -0.00592639
  eigenvalues    EBANDS =       -34.82811071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88419473 eV

  energy without entropy =      -10.87826834  energy(sigma->0) =      -10.88221927
  exchange ACFDT corr.  =        -0.00813415  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2374: real time      1.2429
    TRIAL :  cpu time     96.8772: real time     97.6616
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     98.8910: real time     99.6877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1649198E-05  (-0.1195545E-04)
 number of electron      12.0000000 magnetization      -0.0000451
 augmentation part       -0.0005182 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.85890711
  -Hartree energ DENC   =      -513.20711891
  -exchange      EXHF   =        26.50614636
  -V(xc)+E(xc)   XCENC  =       -66.88258710
  PAW double counting   =     80430.17035405   -80349.40365579
  entropy T*S    EENTRO =        -0.00592535
  eigenvalues    EBANDS =       -34.82974557
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88419308 eV

  energy without entropy =      -10.87826773  energy(sigma->0) =      -10.88221796
  exchange ACFDT corr.  =        -0.00813282  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6474
    SETDIJ:  cpu time      1.2378: real time      1.2432
    TRIAL :  cpu time     97.0793: real time     97.8680
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.6608: real time     97.4496
    CHARGE:  cpu time      0.1311: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time    195.7534: real time    197.3430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6600181E-05  (-0.1218621E-05)
 number of electron      12.0000000 magnetization      -0.0000460
 augmentation part       -0.0005180 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.85890711
  -Hartree energ DENC   =      -513.20310840
  -exchange      EXHF   =        26.50604231
  -V(xc)+E(xc)   XCENC  =       -66.88260914
  PAW double counting   =     80430.64579832   -80349.87909661
  entropy T*S    EENTRO =        -0.00592452
  eigenvalues    EBANDS =       -34.83368389
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88419968 eV

  energy without entropy =      -10.87827516  energy(sigma->0) =      -10.88222484
  exchange ACFDT corr.  =        -0.00813235  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9941


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4770       2 -70.3815       3 -70.3792       4 -70.4736
 
 
 
 E-fermi :   2.6051     XC(G=0):  -4.7746     alpha+bet : -8.1680

 Fermi energy:         2.6051247342

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3874      1.00000
      2      -9.9982      1.00000
      3      -8.0603      1.00000
      4      -5.2069      1.00000
      5      -1.9179      1.00000
      6       2.0145      1.00012
      7       4.5093     -0.00000
      8       6.5156     -0.00000
      9       6.7176     -0.00000
     10      10.8361      0.00000
     11      10.8791      0.00000
     12      15.4995      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0173      1.00000
      2      -9.6262      1.00000
      3      -7.6854      1.00000
      4      -4.8224      1.00000
      5      -1.5391      1.00000
      6       2.3908      1.03112
      7       4.8268     -0.00000
      8       6.8234     -0.00000
      9       7.0175     -0.00000
     10      10.9118      0.00000
     11      11.1379      0.00000
     12      11.5707      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0173      1.00000
      2      -9.6262      1.00000
      3      -7.6854      1.00000
      4      -4.8224      1.00000
      5      -1.5391      1.00000
      6       2.3908      1.03112
      7       4.8268     -0.00000
      8       6.8234     -0.00000
      9       7.0175     -0.00000
     10      10.9118      0.00000
     11      11.1379      0.00000
     12      11.5707      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0173      1.00000
      2      -9.6262      1.00000
      3      -7.6854      1.00000
      4      -4.8224      1.00000
      5      -1.5391      1.00000
      6       2.3908      1.03112
      7       4.8268     -0.00000
      8       6.8234     -0.00000
      9       7.0175     -0.00000
     10      10.9118      0.00000
     11      11.1379      0.00000
     12      11.5707      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9069      1.00000
      2      -8.5095      1.00000
      3      -6.5606      1.00000
      4      -3.6751      1.00000
      5      -0.4158      1.00000
      6       3.4246     -0.00000
      7       5.6755     -0.00000
      8       6.6190     -0.00000
      9       7.7368     -0.00000
     10       7.8938     -0.00000
     11       8.1127      0.00000
     12       9.5492      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9069      1.00000
      2      -8.5095      1.00000
      3      -6.5606      1.00000
      4      -3.6751      1.00000
      5      -0.4158      1.00000
      6       3.4246     -0.00000
      7       5.6755     -0.00000
      8       6.6190     -0.00000
      9       7.7368     -0.00000
     10       7.8938     -0.00000
     11       8.1127      0.00000
     12       9.5492      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9069      1.00000
      2      -8.5095      1.00000
      3      -6.5606      1.00000
      4      -3.6751      1.00000
      5      -0.4158      1.00000
      6       3.4246     -0.00000
      7       5.6755     -0.00000
      8       6.6190     -0.00000
      9       7.7368     -0.00000
     10       7.8938     -0.00000
     11       8.1127      0.00000
     12       9.5492      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0533      1.00000
      2      -6.6449      1.00000
      3      -4.6872      1.00000
      4      -1.7996      1.00000
      5       1.2125      1.00000
      6       2.1651      1.00395
      7       3.4851     -0.00000
      8       5.2122     -0.00000
      9       5.3902     -0.00000
     10       7.3879     -0.00000
     11       7.8818     -0.00000
     12      10.3583      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0533      1.00000
      2      -6.6449      1.00000
      3      -4.6872      1.00000
      4      -1.7996      1.00000
      5       1.2125      1.00000
      6       2.1651      1.00395
      7       3.4851     -0.00000
      8       5.2122     -0.00000
      9       5.3902     -0.00000
     10       7.3879     -0.00000
     11       7.8818     -0.00000
     12      10.3516      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0533      1.00000
      2      -6.6449      1.00000
      3      -4.6872      1.00000
      4      -1.7996      1.00000
      5       1.2125      1.00000
      6       2.1651      1.00395
      7       3.4851     -0.00000
      8       5.2122     -0.00000
      9       5.3902     -0.00000
     10       7.3879     -0.00000
     11       7.8818     -0.00000
     12      10.3594      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4500      1.00000
      2      -4.0341      1.00000
      3      -2.1397      1.00000
      4      -2.1151      1.00000
      5      -0.7091      1.00000
      6       0.8870      1.00000
      7       1.6272      1.00000
      8       4.0322     -0.00000
      9       4.2636     -0.00000
     10       7.0483     -0.00000
     11       7.5196     -0.00000
     12       9.7647      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4500      1.00000
      2      -4.0341      1.00000
      3      -2.1397      1.00000
      4      -2.1151      1.00000
      5      -0.7091      1.00000
      6       0.8870      1.00000
      7       1.6272      1.00000
      8       4.0322     -0.00000
      9       4.2636     -0.00000
     10       7.0483     -0.00000
     11       7.5196     -0.00000
     12       9.7647      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4500      1.00000
      2      -4.0341      1.00000
      3      -2.1397      1.00000
      4      -2.1151      1.00000
      5      -0.7091      1.00000
      6       0.8870      1.00000
      7       1.6272      1.00000
      8       4.0322     -0.00000
      9       4.2636     -0.00000
     10       7.0483     -0.00000
     11       7.5196     -0.00000
     12       9.7647      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2771      1.00000
      2      -8.8819      1.00000
      3      -6.9356      1.00000
      4      -4.0567      1.00000
      5      -0.7876      1.00000
      6       3.1020     -0.00125
      7       5.4413     -0.00000
      8       7.3942     -0.00000
      9       7.5468     -0.00000
     10       9.2862      0.00000
     11       9.2891      0.00000
     12      10.2877      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2771      1.00000
      2      -8.8819      1.00000
      3      -6.9356      1.00000
      4      -4.0567      1.00000
      5      -0.7876      1.00000
      6       3.1020     -0.00125
      7       5.4413     -0.00000
      8       7.3942     -0.00000
      9       7.5468     -0.00000
     10       9.2862      0.00000
     11       9.2891      0.00000
     12      10.2881      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2771      1.00000
      2      -8.8819      1.00000
      3      -6.9356      1.00000
      4      -4.0567      1.00000
      5      -0.7876      1.00000
      6       3.1020     -0.00125
      7       5.4413     -0.00000
      8       7.3942     -0.00000
      9       7.5468     -0.00000
     10       9.2862      0.00000
     11       9.2891      0.00000
     12      10.2877      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0132     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6939     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7837      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0132     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6939     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7837      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0132     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6939     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7837      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0132     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6939     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7837      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0132     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6939     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7837      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0132     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6939     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7837      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1515      1.00000
      3      -3.2002      1.00000
      4      -0.4992      1.00000
      5       0.2207      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5851     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1515      1.00000
      3      -3.2002      1.00000
      4      -0.4992      1.00000
      5       0.2207      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5851     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1515      1.00000
      3      -3.2002      1.00000
      4      -0.4992      1.00000
      5       0.2207      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5851     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1515      1.00000
      3      -3.2002      1.00000
      4      -0.4992      1.00000
      5       0.2207      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5851     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1515      1.00000
      3      -3.2002      1.00000
      4      -0.4992      1.00000
      5       0.2207      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5851     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1515      1.00000
      3      -3.2002      1.00000
      4      -0.4992      1.00000
      5       0.2207      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5851     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5701      1.00000
      3      -2.2232      1.00000
      4      -2.1842      1.00000
      5      -0.5750      1.00000
      6       0.2973      1.00000
      7       2.6497      0.31762
      8       2.9920     -0.00988
      9       5.3618     -0.00000
     10       5.9384     -0.00000
     11       6.3388     -0.00000
     12       7.5937     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5701      1.00000
      3      -2.2232      1.00000
      4      -2.1842      1.00000
      5      -0.5750      1.00000
      6       0.2973      1.00000
      7       2.6497      0.31762
      8       2.9920     -0.00988
      9       5.3618     -0.00000
     10       5.9384     -0.00000
     11       6.3388     -0.00000
     12       7.5937     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5701      1.00000
      3      -2.2232      1.00000
      4      -2.1842      1.00000
      5      -0.5750      1.00000
      6       0.2973      1.00000
      7       2.6497      0.31762
      8       2.9920     -0.00988
      9       5.3618     -0.00000
     10       5.9384     -0.00000
     11       6.3388     -0.00000
     12       7.5937     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9393      1.00000
      2      -5.5252      1.00000
      3      -3.5706      1.00000
      4      -0.7124      1.00000
      5       2.1261      1.00182
      6       3.0262     -0.00564
      7       3.3597     -0.00000
      8       4.4483     -0.00000
      9       4.4761     -0.00000
     10       5.8887     -0.00000
     11       6.5750     -0.00000
     12       6.7217     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9393      1.00000
      2      -5.5252      1.00000
      3      -3.5706      1.00000
      4      -0.7124      1.00000
      5       2.1261      1.00182
      6       3.0262     -0.00564
      7       3.3597     -0.00000
      8       4.4483     -0.00000
      9       4.4761     -0.00000
     10       5.8887     -0.00000
     11       6.5750     -0.00000
     12       6.7217     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9393      1.00000
      2      -5.5252      1.00000
      3      -3.5706      1.00000
      4      -0.7124      1.00000
      5       2.1261      1.00182
      6       3.0262     -0.00564
      7       3.3597     -0.00000
      8       4.4483     -0.00000
      9       4.4761     -0.00000
     10       5.8887     -0.00000
     11       6.5750     -0.00000
     12       6.7217     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7468      1.00000
      7       2.2532      1.01595
      8       2.6084      0.48722
      9       3.9128     -0.00000
     10       5.1519     -0.00000
     11       5.3981     -0.00000
     12       5.9557     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7468      1.00000
      7       2.2532      1.01595
      8       2.6084      0.48722
      9       3.9128     -0.00000
     10       5.1519     -0.00000
     11       5.3981     -0.00000
     12       5.9557     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7468      1.00000
      7       2.2532      1.01595
      8       2.6084      0.48722
      9       3.9128     -0.00000
     10       5.1519     -0.00000
     11       5.3981     -0.00000
     12       5.9557     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7468      1.00000
      7       2.2532      1.01595
      8       2.6084      0.48722
      9       3.9128     -0.00000
     10       5.1519     -0.00000
     11       5.3981     -0.00000
     12       5.9557     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7468      1.00000
      7       2.2532      1.01595
      8       2.6084      0.48722
      9       3.9128     -0.00000
     10       5.1519     -0.00000
     11       5.3981     -0.00000
     12       5.9557     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7468      1.00000
      7       2.2532      1.01595
      8       2.6084      0.48722
      9       3.9128     -0.00000
     10       5.1519     -0.00000
     11       5.3981     -0.00000
     12       5.9557     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4448      1.00000
      2      -1.3459      1.00000
      3      -1.3456      1.00000
      4      -0.0728      1.00000
      5      -0.0667      1.00000
      6       0.0100      1.00000
      7       1.6284      1.00000
      8       1.6296      1.00000
      9       3.1131     -0.00097
     10       4.8985     -0.00000
     11       5.2833     -0.00000
     12       5.2879     -0.00000
 Fermi energy:         2.6051247342

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3874      1.00000
      2      -9.9982      1.00000
      3      -8.0603      1.00000
      4      -5.2069      1.00000
      5      -1.9179      1.00000
      6       2.0145      1.00012
      7       4.5093     -0.00000
      8       6.5156     -0.00000
      9       6.7176     -0.00000
     10      10.8361      0.00000
     11      10.8791      0.00000
     12      15.5384      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0174      1.00000
      2      -9.6262      1.00000
      3      -7.6854      1.00000
      4      -4.8224      1.00000
      5      -1.5391      1.00000
      6       2.3908      1.03112
      7       4.8267     -0.00000
      8       6.8234     -0.00000
      9       7.0175     -0.00000
     10      10.9118      0.00000
     11      11.1379      0.00000
     12      11.5707      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0174      1.00000
      2      -9.6262      1.00000
      3      -7.6854      1.00000
      4      -4.8224      1.00000
      5      -1.5391      1.00000
      6       2.3908      1.03112
      7       4.8267     -0.00000
      8       6.8234     -0.00000
      9       7.0175     -0.00000
     10      10.9118      0.00000
     11      11.1379      0.00000
     12      11.5707      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0174      1.00000
      2      -9.6262      1.00000
      3      -7.6854      1.00000
      4      -4.8224      1.00000
      5      -1.5391      1.00000
      6       2.3908      1.03112
      7       4.8267     -0.00000
      8       6.8234     -0.00000
      9       7.0175     -0.00000
     10      10.9118      0.00000
     11      11.1379      0.00000
     12      11.5707      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9069      1.00000
      2      -8.5095      1.00000
      3      -6.5606      1.00000
      4      -3.6751      1.00000
      5      -0.4159      1.00000
      6       3.4246     -0.00000
      7       5.6755     -0.00000
      8       6.6190     -0.00000
      9       7.7368     -0.00000
     10       7.8938     -0.00000
     11       8.1127      0.00000
     12       9.5492      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9069      1.00000
      2      -8.5095      1.00000
      3      -6.5606      1.00000
      4      -3.6751      1.00000
      5      -0.4159      1.00000
      6       3.4246     -0.00000
      7       5.6755     -0.00000
      8       6.6190     -0.00000
      9       7.7368     -0.00000
     10       7.8938     -0.00000
     11       8.1127      0.00000
     12       9.5492      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9069      1.00000
      2      -8.5095      1.00000
      3      -6.5606      1.00000
      4      -3.6751      1.00000
      5      -0.4159      1.00000
      6       3.4246     -0.00000
      7       5.6755     -0.00000
      8       6.6190     -0.00000
      9       7.7368     -0.00000
     10       7.8938     -0.00000
     11       8.1127      0.00000
     12       9.5492      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0533      1.00000
      2      -6.6449      1.00000
      3      -4.6872      1.00000
      4      -1.7996      1.00000
      5       1.2125      1.00000
      6       2.1651      1.00395
      7       3.4850     -0.00000
      8       5.2122     -0.00000
      9       5.3902     -0.00000
     10       7.3879     -0.00000
     11       7.8818     -0.00000
     12      10.2774      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0533      1.00000
      2      -6.6449      1.00000
      3      -4.6872      1.00000
      4      -1.7996      1.00000
      5       1.2125      1.00000
      6       2.1651      1.00395
      7       3.4850     -0.00000
      8       5.2122     -0.00000
      9       5.3902     -0.00000
     10       7.3879     -0.00000
     11       7.8818     -0.00000
     12      10.2567      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0533      1.00000
      2      -6.6449      1.00000
      3      -4.6872      1.00000
      4      -1.7996      1.00000
      5       1.2125      1.00000
      6       2.1651      1.00395
      7       3.4850     -0.00000
      8       5.2122     -0.00000
      9       5.3902     -0.00000
     10       7.3879     -0.00000
     11       7.8818     -0.00000
     12      10.3456      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4500      1.00000
      2      -4.0341      1.00000
      3      -2.1398      1.00000
      4      -2.1151      1.00000
      5      -0.7091      1.00000
      6       0.8870      1.00000
      7       1.6271      1.00000
      8       4.0322     -0.00000
      9       4.2636     -0.00000
     10       7.0483     -0.00000
     11       7.5196     -0.00000
     12       9.7646      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4500      1.00000
      2      -4.0341      1.00000
      3      -2.1398      1.00000
      4      -2.1151      1.00000
      5      -0.7091      1.00000
      6       0.8870      1.00000
      7       1.6271      1.00000
      8       4.0322     -0.00000
      9       4.2636     -0.00000
     10       7.0483     -0.00000
     11       7.5196     -0.00000
     12       9.7646      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4500      1.00000
      2      -4.0341      1.00000
      3      -2.1398      1.00000
      4      -2.1151      1.00000
      5      -0.7091      1.00000
      6       0.8870      1.00000
      7       1.6271      1.00000
      8       4.0322     -0.00000
      9       4.2636     -0.00000
     10       7.0483     -0.00000
     11       7.5196     -0.00000
     12       9.7646      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2772      1.00000
      2      -8.8819      1.00000
      3      -6.9356      1.00000
      4      -4.0567      1.00000
      5      -0.7876      1.00000
      6       3.1020     -0.00125
      7       5.4413     -0.00000
      8       7.3942     -0.00000
      9       7.5468     -0.00000
     10       9.2862      0.00000
     11       9.2891      0.00000
     12      10.2884      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2772      1.00000
      2      -8.8819      1.00000
      3      -6.9356      1.00000
      4      -4.0567      1.00000
      5      -0.7876      1.00000
      6       3.1020     -0.00125
      7       5.4413     -0.00000
      8       7.3942     -0.00000
      9       7.5468     -0.00000
     10       9.2862      0.00000
     11       9.2891      0.00000
     12      10.2888      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2772      1.00000
      2      -8.8819      1.00000
      3      -6.9356      1.00000
      4      -4.0567      1.00000
      5      -0.7876      1.00000
      6       3.1020     -0.00125
      7       5.4413     -0.00000
      8       7.3942     -0.00000
      9       7.5468     -0.00000
     10       9.2862      0.00000
     11       9.2891      0.00000
     12      10.2873      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0131     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6938     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7836      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0131     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6938     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7836      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0131     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6938     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7836      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0131     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6938     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7836      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0131     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6938     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7836      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7954      1.00000
      2      -7.3915      1.00000
      3      -5.4366      1.00000
      4      -2.5406      1.00000
      5       0.6735      1.00000
      6       4.0131     -0.00000
      7       4.9070     -0.00000
      8       5.9136     -0.00000
      9       6.6938     -0.00000
     10       7.4853     -0.00000
     11       7.6203     -0.00000
     12       8.7836      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1516      1.00000
      3      -3.2003      1.00000
      4      -0.4992      1.00000
      5       0.2206      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5850     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1516      1.00000
      3      -3.2003      1.00000
      4      -0.4992      1.00000
      5       0.2206      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5850     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1516      1.00000
      3      -3.2003      1.00000
      4      -0.4992      1.00000
      5       0.2206      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5850     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1516      1.00000
      3      -3.2003      1.00000
      4      -0.4992      1.00000
      5       0.2206      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5850     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1516      1.00000
      3      -3.2003      1.00000
      4      -0.4992      1.00000
      5       0.2206      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5850     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5669      1.00000
      2      -5.1516      1.00000
      3      -3.2003      1.00000
      4      -0.4992      1.00000
      5       0.2206      1.00000
      6       1.6613      1.00000
      7       3.0289     -0.00537
      8       3.5850     -0.00000
      9       5.8345     -0.00000
     10       6.4386     -0.00000
     11       6.9464     -0.00000
     12       8.0700      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5701      1.00000
      3      -2.2232      1.00000
      4      -2.1842      1.00000
      5      -0.5751      1.00000
      6       0.2973      1.00000
      7       2.6496      0.31786
      8       2.9920     -0.00989
      9       5.3618     -0.00000
     10       5.9384     -0.00000
     11       6.3387     -0.00000
     12       7.5937     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5701      1.00000
      3      -2.2232      1.00000
      4      -2.1842      1.00000
      5      -0.5751      1.00000
      6       0.2973      1.00000
      7       2.6496      0.31787
      8       2.9920     -0.00989
      9       5.3618     -0.00000
     10       5.9384     -0.00000
     11       6.3387     -0.00000
     12       7.5937     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5701      1.00000
      3      -2.2232      1.00000
      4      -2.1842      1.00000
      5      -0.5751      1.00000
      6       0.2973      1.00000
      7       2.6496      0.31786
      8       2.9920     -0.00989
      9       5.3618     -0.00000
     10       5.9384     -0.00000
     11       6.3387     -0.00000
     12       7.5937     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9393      1.00000
      2      -5.5252      1.00000
      3      -3.5706      1.00000
      4      -0.7124      1.00000
      5       2.1261      1.00181
      6       3.0262     -0.00564
      7       3.3597     -0.00000
      8       4.4483     -0.00000
      9       4.4761     -0.00000
     10       5.8887     -0.00000
     11       6.5750     -0.00000
     12       6.7217     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9393      1.00000
      2      -5.5252      1.00000
      3      -3.5706      1.00000
      4      -0.7124      1.00000
      5       2.1261      1.00181
      6       3.0262     -0.00564
      7       3.3597     -0.00000
      8       4.4483     -0.00000
      9       4.4761     -0.00000
     10       5.8887     -0.00000
     11       6.5750     -0.00000
     12       6.7217     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9393      1.00000
      2      -5.5252      1.00000
      3      -3.5706      1.00000
      4      -0.7124      1.00000
      5       2.1261      1.00181
      6       3.0262     -0.00564
      7       3.3597     -0.00000
      8       4.4483     -0.00000
      9       4.4761     -0.00000
     10       5.8887     -0.00000
     11       6.5750     -0.00000
     12       6.7217     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7467      1.00000
      7       2.2531      1.01594
      8       2.6084      0.48741
      9       3.9128     -0.00000
     10       5.1518     -0.00000
     11       5.3980     -0.00000
     12       5.9556     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7467      1.00000
      7       2.2531      1.01594
      8       2.6084      0.48742
      9       3.9128     -0.00000
     10       5.1518     -0.00000
     11       5.3980     -0.00000
     12       5.9556     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7467      1.00000
      7       2.2531      1.01594
      8       2.6084      0.48741
      9       3.9128     -0.00000
     10       5.1518     -0.00000
     11       5.3980     -0.00000
     12       5.9556     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7467      1.00000
      7       2.2531      1.01594
      8       2.6084      0.48741
      9       3.9128     -0.00000
     10       5.1518     -0.00000
     11       5.3980     -0.00000
     12       5.9556     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7467      1.00000
      7       2.2531      1.01594
      8       2.6084      0.48742
      9       3.9128     -0.00000
     10       5.1518     -0.00000
     11       5.3980     -0.00000
     12       5.9556     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3343      1.00000
      2      -2.9191      1.00000
      3      -1.0520      1.00000
      4      -1.0202      1.00000
      5       0.3744      1.00000
      6       1.7467      1.00000
      7       2.2531      1.01594
      8       2.6084      0.48742
      9       3.9128     -0.00000
     10       5.1518     -0.00000
     11       5.3980     -0.00000
     12       5.9556     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4448      1.00000
      2      -1.3459      1.00000
      3      -1.3457      1.00000
      4      -0.0729      1.00000
      5      -0.0667      1.00000
      6       0.0099      1.00000
      7       1.6284      1.00000
      8       1.6295      1.00000
      9       3.1131     -0.00097
     10       4.8985     -0.00000
     11       5.2833     -0.00000
     12       5.2879     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.629 -61.761  -0.000  -0.039  -0.000   0.000  -0.029   0.000
-61.761  32.989   0.000   0.012   0.000  -0.000   0.017  -0.000
 -0.000   0.000   2.121  -0.000  -0.000  -0.329   0.000   0.000
 -0.039   0.012  -0.000   1.647   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.029   0.017   0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time     79.6742: real time     80.2518
    FORNL :  cpu time      0.3283: real time      0.3332
    FORCOR:  cpu time      1.8785: real time      1.8896
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.322E-06 0.106E-06 0.156E+03   0.428E-13 0.266E-13 -.155E+03   0.316E-06 -.354E-06 -.125E+01
   0.105E-05 0.276E-05 0.536E+02   -.146E-12 -.879E-13 -.533E+02   -.117E-05 -.274E-05 -.276E+00
   -.453E-06 -.292E-05 -.534E+02   0.145E-12 0.908E-13 0.532E+02   0.565E-06 0.278E-05 0.246E+00
   -.142E-05 0.151E-05 -.156E+03   -.408E-13 -.247E-13 0.155E+03   0.145E-05 -.158E-05 0.129E+01
 -----------------------------------------------------------------------------------------------
   -.105E-05 0.166E-05 0.158E-01   0.721E-15 0.484E-14 -.284E-13   0.116E-05 -.188E-05 0.708E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.037519
      1.42873      0.82488      2.35976        -0.000000     -0.000000      0.005203
      2.85746      1.64976      4.63682         0.000000      0.000000     -0.008864
      0.00000      0.00000      6.99088         0.000000      0.000000     -0.033858
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.023508


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88419968 eV

  energy  without entropy=      -10.87827516  energy(sigma->0) =      -10.88222484
 
 d Force = 0.3302214E-04[ 0.326E-04, 0.335E-04]  d Energy = 0.4400084E-04-0.110E-04
 d Force =-0.1365460E+00[-0.137E+00,-0.137E+00]  d Ewald  =-0.1365460E+00 0.484E-09


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


    POTLOK:  cpu time      1.8787: real time      1.8900


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.604E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9967
 eigenvalue spectrum of G is  2.2675  3.7259


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


    WAVPRE:  cpu time      0.0053: real time      0.0639
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0338: real time      0.0339
    POTLOK:  cpu time      1.8813: real time      1.8930
    EDDIAG:  cpu time     96.7202: real time     97.5057
    CHARGE:  cpu time      0.1314: real time      0.1326
 writing wavefunctions
     LOOP+:  cpu time    972.7047: real time    980.8553


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


    POTLOK:  cpu time      0.6487: real time      0.6542
    SETDIJ:  cpu time      1.2374: real time      1.2430
    TRIAL :  cpu time     96.9768: real time     97.7698
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.0005: real time     99.8065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1249393E-02  (-0.2543552E-02)
 number of electron      12.0000000 magnetization      -0.0000523
 augmentation part       -0.0005400 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.62575364
  -exchange      EXHF   =        26.50272954
  -V(xc)+E(xc)   XCENC  =       -66.88366358
  PAW double counting   =     80406.77721590   -80326.01007406
  entropy T*S    EENTRO =        -0.00586235
  eigenvalues    EBANDS =       -34.60008701
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88294369 eV

  energy without entropy =      -10.87708134  energy(sigma->0) =      -10.88098957
  exchange ACFDT corr.  =        -0.00821140  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2364: real time      1.2420
    TRIAL :  cpu time     97.0095: real time     97.8023
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.0223: real time     99.8274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4860712E-03  (-0.5882560E-03)
 number of electron      12.0000000 magnetization      -0.0000531
 augmentation part       -0.0005442 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.45140707
  -exchange      EXHF   =        26.50144661
  -V(xc)+E(xc)   XCENC  =       -66.88409885
  PAW double counting   =     80402.30313950   -80321.53602014
  entropy T*S    EENTRO =        -0.00585746
  eigenvalues    EBANDS =       -34.77318241
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88342976 eV

  energy without entropy =      -10.87757230  energy(sigma->0) =      -10.88147727
  exchange ACFDT corr.  =        -0.00823293  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2341: real time      1.2395
    TRIAL :  cpu time     97.0201: real time     97.8157
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.0318: real time     99.8394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4113059E-03  (-0.4243031E-03)
 number of electron      12.0000000 magnetization      -0.0000540
 augmentation part       -0.0005506 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.33436232
  -exchange      EXHF   =        26.50035580
  -V(xc)+E(xc)   XCENC  =       -66.88447021
  PAW double counting   =     80397.70309311   -80316.93596920
  entropy T*S    EENTRO =        -0.00585503
  eigenvalues    EBANDS =       -34.88918572
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88384107 eV

  energy without entropy =      -10.87798603  energy(sigma->0) =      -10.88188939
  exchange ACFDT corr.  =        -0.00824534  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2367: real time      1.2422
    TRIAL :  cpu time     96.9444: real time     97.7330
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     98.9576: real time     99.7585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2254841E-04  (-0.2970973E-03)
 number of electron      12.0000000 magnetization      -0.0000550
 augmentation part       -0.0005565 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.34576224
  -exchange      EXHF   =        26.50005604
  -V(xc)+E(xc)   XCENC  =       -66.88457460
  PAW double counting   =     80395.58258929   -80314.81551872
  entropy T*S    EENTRO =        -0.00585503
  eigenvalues    EBANDS =       -34.87730820
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88381852 eV

  energy without entropy =      -10.87796349  energy(sigma->0) =      -10.88186684
  exchange ACFDT corr.  =        -0.00824178  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2371: real time      1.2427
    TRIAL :  cpu time     97.0507: real time     97.8461
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.0644: real time     99.8721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1719297E-03  (-0.4465239E-04)
 number of electron      12.0000000 magnetization      -0.0000561
 augmentation part       -0.0005599 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.40699106
  -exchange      EXHF   =        26.50025254
  -V(xc)+E(xc)   XCENC  =       -66.88450842
  PAW double counting   =     80396.26603448   -80315.49898904
  entropy T*S    EENTRO =        -0.00585601
  eigenvalues    EBANDS =       -34.81648886
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88399045 eV

  energy without entropy =      -10.87813443  energy(sigma->0) =      -10.88203844
  exchange ACFDT corr.  =        -0.00823789  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time     97.1616: real time     97.9576
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1751: real time     99.9834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2789336E-04  (-0.1061428E-03)
 number of electron      12.0000000 magnetization      -0.0000573
 augmentation part       -0.0005610 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.43935232
  -exchange      EXHF   =        26.50047694
  -V(xc)+E(xc)   XCENC  =       -66.88443116
  PAW double counting   =     80398.93203837   -80318.16504672
  entropy T*S    EENTRO =        -0.00585633
  eigenvalues    EBANDS =       -34.78434660
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88396255 eV

  energy without entropy =      -10.87810622  energy(sigma->0) =      -10.88201044
  exchange ACFDT corr.  =        -0.00824031  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2374: real time      1.2428
    TRIAL :  cpu time     97.0198: real time     97.8167
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.0336: real time     99.8427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4960490E-04  (-0.1461620E-05)
 number of electron      12.0000000 magnetization      -0.0000584
 augmentation part       -0.0005607 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.43116958
  -exchange      EXHF   =        26.50054244
  -V(xc)+E(xc)   XCENC  =       -66.88440774
  PAW double counting   =     80401.94169639   -80321.17473714
  entropy T*S    EENTRO =        -0.00585652
  eigenvalues    EBANDS =       -34.79263515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88401216 eV

  energy without entropy =      -10.87815564  energy(sigma->0) =      -10.88205998
  exchange ACFDT corr.  =        -0.00824381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6485
    SETDIJ:  cpu time      1.2356: real time      1.2411
    TRIAL :  cpu time     97.1098: real time     97.9144
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1223: real time     99.9396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6797156E-05  (-0.3161412E-04)
 number of electron      12.0000000 magnetization      -0.0000597
 augmentation part       -0.0005596 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.41263991
  -exchange      EXHF   =        26.50051908
  -V(xc)+E(xc)   XCENC  =       -66.88441495
  PAW double counting   =     80404.94933118   -80324.18236891
  entropy T*S    EENTRO =        -0.00585662
  eigenvalues    EBANDS =       -34.81113026
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88400536 eV

  energy without entropy =      -10.87814874  energy(sigma->0) =      -10.88205316
  exchange ACFDT corr.  =        -0.00824846  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2350: real time      1.2416
    TRIAL :  cpu time     97.1161: real time     97.9177
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.1277: real time     99.9427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190227E-04  (-0.1694849E-05)
 number of electron      12.0000000 magnetization      -0.0000609
 augmentation part       -0.0005584 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.40761845
  -exchange      EXHF   =        26.50050869
  -V(xc)+E(xc)   XCENC  =       -66.88441837
  PAW double counting   =     80408.00180525   -80327.23484782
  entropy T*S    EENTRO =        -0.00585650
  eigenvalues    EBANDS =       -34.81614490
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88401726 eV

  energy without entropy =      -10.87816076  energy(sigma->0) =      -10.88206510
  exchange ACFDT corr.  =        -0.00825138  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2346: real time      1.2406
    TRIAL :  cpu time     97.1920: real time     97.9851
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.6956: real time     97.4751
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time    195.8990: real time    197.4843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9539508E-06  (-0.7996109E-05)
 number of electron      12.0000000 magnetization      -0.0000622
 augmentation part       -0.0005573 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.05312179
  -Hartree energ DENC   =      -512.41420417
  -exchange      EXHF   =        26.50052229
  -V(xc)+E(xc)   XCENC  =       -66.88441461
  PAW double counting   =     80410.66989660   -80329.90293561
  entropy T*S    EENTRO =        -0.00585631
  eigenvalues    EBANDS =       -34.80957806
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88401822 eV

  energy without entropy =      -10.87816190  energy(sigma->0) =      -10.88206611
  exchange ACFDT corr.  =        -0.00825239  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9954


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4844       2 -70.3870       3 -70.3769       4 -70.4639
 
 
 
 E-fermi :   2.6059     XC(G=0):  -4.7756     alpha+bet : -8.1680

 Fermi energy:         2.6059432264

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3819      1.00000
      2      -9.9965      1.00000
      3      -8.0581      1.00000
      4      -5.2102      1.00000
      5      -1.9186      1.00000
      6       2.0091      1.00010
      7       4.5071     -0.00000
      8       6.5148     -0.00000
      9       6.7144     -0.00000
     10      10.8338      0.00000
     11      10.8779      0.00000
     12      15.5050      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0119      1.00000
      2      -9.6245      1.00000
      3      -7.6831      1.00000
      4      -4.8257      1.00000
      5      -1.5398      1.00000
      6       2.3855      1.03266
      7       4.8245     -0.00000
      8       6.8226     -0.00000
      9       7.0144     -0.00000
     10      10.9126      0.00000
     11      11.1366      0.00000
     12      11.5727      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0119      1.00000
      2      -9.6245      1.00000
      3      -7.6831      1.00000
      4      -4.8257      1.00000
      5      -1.5398      1.00000
      6       2.3855      1.03266
      7       4.8245     -0.00000
      8       6.8226     -0.00000
      9       7.0144     -0.00000
     10      10.9126      0.00000
     11      11.1366      0.00000
     12      11.5727      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0119      1.00000
      2      -9.6245      1.00000
      3      -7.6831      1.00000
      4      -4.8257      1.00000
      5      -1.5398      1.00000
      6       2.3855      1.03266
      7       4.8245     -0.00000
      8       6.8226     -0.00000
      9       7.0144     -0.00000
     10      10.9126      0.00000
     11      11.1366      0.00000
     12      11.5727      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9014      1.00000
      2      -8.5078      1.00000
      3      -6.5583      1.00000
      4      -3.6785      1.00000
      5      -0.4165      1.00000
      6       3.4199     -0.00000
      7       5.6741     -0.00000
      8       6.6231     -0.00000
      9       7.7362     -0.00000
     10       7.8937     -0.00000
     11       8.1116      0.00000
     12       9.5511      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9014      1.00000
      2      -8.5078      1.00000
      3      -6.5583      1.00000
      4      -3.6785      1.00000
      5      -0.4165      1.00000
      6       3.4199     -0.00000
      7       5.6741     -0.00000
      8       6.6231     -0.00000
      9       7.7362     -0.00000
     10       7.8937     -0.00000
     11       8.1116      0.00000
     12       9.5511      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9014      1.00000
      2      -8.5078      1.00000
      3      -6.5583      1.00000
      4      -3.6785      1.00000
      5      -0.4165      1.00000
      6       3.4199     -0.00000
      7       5.6741     -0.00000
      8       6.6231     -0.00000
      9       7.7362     -0.00000
     10       7.8937     -0.00000
     11       8.1116      0.00000
     12       9.5511      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0477      1.00000
      2      -6.6432      1.00000
      3      -4.6848      1.00000
      4      -1.8029      1.00000
      5       1.2134      1.00000
      6       2.1692      1.00427
      7       3.4865     -0.00000
      8       5.2123     -0.00000
      9       5.3875     -0.00000
     10       7.3857     -0.00000
     11       7.8787     -0.00000
     12      10.3600      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0477      1.00000
      2      -6.6432      1.00000
      3      -4.6848      1.00000
      4      -1.8029      1.00000
      5       1.2134      1.00000
      6       2.1692      1.00427
      7       3.4865     -0.00000
      8       5.2123     -0.00000
      9       5.3875     -0.00000
     10       7.3857     -0.00000
     11       7.8787     -0.00000
     12      10.3471      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0477      1.00000
      2      -6.6432      1.00000
      3      -4.6848      1.00000
      4      -1.8029      1.00000
      5       1.2134      1.00000
      6       2.1692      1.00427
      7       3.4865     -0.00000
      8       5.2123     -0.00000
      9       5.3875     -0.00000
     10       7.3857     -0.00000
     11       7.8787     -0.00000
     12      10.3625      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4442      1.00000
      2      -4.0323      1.00000
      3      -2.1359      1.00000
      4      -2.1105      1.00000
      5      -0.7077      1.00000
      6       0.8855      1.00000
      7       1.6274      1.00000
      8       4.0316     -0.00000
      9       4.2600     -0.00000
     10       7.0468     -0.00000
     11       7.5155     -0.00000
     12       9.7705      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4442      1.00000
      2      -4.0323      1.00000
      3      -2.1359      1.00000
      4      -2.1105      1.00000
      5      -0.7077      1.00000
      6       0.8855      1.00000
      7       1.6274      1.00000
      8       4.0316     -0.00000
      9       4.2600     -0.00000
     10       7.0468     -0.00000
     11       7.5155     -0.00000
     12       9.7705      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4442      1.00000
      2      -4.0323      1.00000
      3      -2.1359      1.00000
      4      -2.1105      1.00000
      5      -0.7077      1.00000
      6       0.8855      1.00000
      7       1.6274      1.00000
      8       4.0316     -0.00000
      9       4.2600     -0.00000
     10       7.0468     -0.00000
     11       7.5155     -0.00000
     12       9.7705      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2716      1.00000
      2      -8.8802      1.00000
      3      -6.9334      1.00000
      4      -4.0600      1.00000
      5      -0.7882      1.00000
      6       3.0969     -0.00140
      7       5.4392     -0.00000
      8       7.3938     -0.00000
      9       7.5445     -0.00000
     10       9.2921      0.00000
     11       9.2926      0.00000
     12      10.2892      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2716      1.00000
      2      -8.8802      1.00000
      3      -6.9334      1.00000
      4      -4.0600      1.00000
      5      -0.7882      1.00000
      6       3.0969     -0.00140
      7       5.4392     -0.00000
      8       7.3938     -0.00000
      9       7.5445     -0.00000
     10       9.2921      0.00000
     11       9.2926      0.00000
     12      10.2891      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2716      1.00000
      2      -8.8802      1.00000
      3      -6.9334      1.00000
      4      -4.0600      1.00000
      5      -0.7882      1.00000
      6       3.0969     -0.00140
      7       5.4392     -0.00000
      8       7.3938     -0.00000
      9       7.5445     -0.00000
     10       9.2921      0.00000
     11       9.2926      0.00000
     12      10.2893      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4342      1.00000
      4      -2.5440      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9073     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6237     -0.00000
     12       8.7824      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4342      1.00000
      4      -2.5440      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9073     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6237     -0.00000
     12       8.7824      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4342      1.00000
      4      -2.5440      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9073     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6237     -0.00000
     12       8.7824      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4342      1.00000
      4      -2.5440      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9073     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6237     -0.00000
     12       8.7824      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4342      1.00000
      4      -2.5440      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9073     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6237     -0.00000
     12       8.7824      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4342      1.00000
      4      -2.5440      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9073     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6237     -0.00000
     12       8.7824      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5611      1.00000
      2      -5.1498      1.00000
      3      -3.1977      1.00000
      4      -0.5003      1.00000
      5       0.2246      1.00000
      6       1.6628      1.00000
      7       3.0283     -0.00546
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4362     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5611      1.00000
      2      -5.1498      1.00000
      3      -3.1977      1.00000
      4      -0.5003      1.00000
      5       0.2246      1.00000
      6       1.6628      1.00000
      7       3.0283     -0.00546
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4362     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5611      1.00000
      2      -5.1498      1.00000
      3      -3.1977      1.00000
      4      -0.5003      1.00000
      5       0.2246      1.00000
      6       1.6628      1.00000
      7       3.0283     -0.00546
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4362     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5611      1.00000
      2      -5.1498      1.00000
      3      -3.1977      1.00000
      4      -0.5003      1.00000
      5       0.2246      1.00000
      6       1.6628      1.00000
      7       3.0283     -0.00546
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4362     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5611      1.00000
      2      -5.1498      1.00000
      3      -3.1977      1.00000
      4      -0.5003      1.00000
      5       0.2246      1.00000
      6       1.6628      1.00000
      7       3.0283     -0.00546
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4362     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5611      1.00000
      2      -5.1498      1.00000
      3      -3.1977      1.00000
      4      -0.5003      1.00000
      5       0.2246      1.00000
      6       1.6628      1.00000
      7       3.0283     -0.00546
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4362     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6049      1.00000
      2      -3.5637      1.00000
      3      -2.2215      1.00000
      4      -2.1821      1.00000
      5      -0.5722      1.00000
      6       0.2992      1.00000
      7       2.6460      0.33262
      8       2.9889     -0.01035
      9       5.3628     -0.00000
     10       5.9373     -0.00000
     11       6.3428     -0.00000
     12       7.5950     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6049      1.00000
      2      -3.5637      1.00000
      3      -2.2215      1.00000
      4      -2.1821      1.00000
      5      -0.5722      1.00000
      6       0.2991      1.00000
      7       2.6460      0.33262
      8       2.9889     -0.01035
      9       5.3628     -0.00000
     10       5.9373     -0.00000
     11       6.3428     -0.00000
     12       7.5950     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6049      1.00000
      2      -3.5637      1.00000
      3      -2.2215      1.00000
      4      -2.1821      1.00000
      5      -0.5722      1.00000
      6       0.2992      1.00000
      7       2.6460      0.33262
      8       2.9889     -0.01035
      9       5.3628     -0.00000
     10       5.9373     -0.00000
     11       6.3428     -0.00000
     12       7.5950     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9335      1.00000
      2      -5.5234      1.00000
      3      -3.5681      1.00000
      4      -0.7156      1.00000
      5       2.1278      1.00187
      6       3.0322     -0.00507
      7       3.3633     -0.00000
      8       4.4503     -0.00000
      9       4.4775     -0.00000
     10       5.8907     -0.00000
     11       6.5702     -0.00000
     12       6.7236     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9335      1.00000
      2      -5.5234      1.00000
      3      -3.5681      1.00000
      4      -0.7156      1.00000
      5       2.1278      1.00187
      6       3.0322     -0.00507
      7       3.3633     -0.00000
      8       4.4503     -0.00000
      9       4.4775     -0.00000
     10       5.8907     -0.00000
     11       6.5702     -0.00000
     12       6.7236     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9335      1.00000
      2      -5.5234      1.00000
      3      -3.5681      1.00000
      4      -0.7156      1.00000
      5       2.1278      1.00187
      6       3.0322     -0.00507
      7       3.3633     -0.00000
      8       4.4503     -0.00000
      9       4.4775     -0.00000
     10       5.8907     -0.00000
     11       6.5702     -0.00000
     12       6.7236     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01657
      8       2.6108      0.47820
      9       3.9135     -0.00000
     10       5.1514     -0.00000
     11       5.3965     -0.00000
     12       5.9562     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01657
      8       2.6108      0.47820
      9       3.9135     -0.00000
     10       5.1514     -0.00000
     11       5.3965     -0.00000
     12       5.9562     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01657
      8       2.6108      0.47820
      9       3.9135     -0.00000
     10       5.1514     -0.00000
     11       5.3965     -0.00000
     12       5.9562     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01657
      8       2.6108      0.47820
      9       3.9135     -0.00000
     10       5.1514     -0.00000
     11       5.3965     -0.00000
     12       5.9562     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01657
      8       2.6108      0.47820
      9       3.9135     -0.00000
     10       5.1514     -0.00000
     11       5.3965     -0.00000
     12       5.9562     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01657
      8       2.6108      0.47820
      9       3.9135     -0.00000
     10       5.1514     -0.00000
     11       5.3965     -0.00000
     12       5.9562     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4393      1.00000
      2      -1.3396      1.00000
      3      -1.3384      1.00000
      4      -0.0695      1.00000
      5      -0.0650      1.00000
      6       0.0116      1.00000
      7       1.6267      1.00000
      8       1.6366      1.00000
      9       3.1147     -0.00095
     10       4.8960     -0.00000
     11       5.2789     -0.00000
     12       5.2848     -0.00000
 Fermi energy:         2.6059432264

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3820      1.00000
      2      -9.9965      1.00000
      3      -8.0581      1.00000
      4      -5.2103      1.00000
      5      -1.9186      1.00000
      6       2.0091      1.00010
      7       4.5071     -0.00000
      8       6.5148     -0.00000
      9       6.7144     -0.00000
     10      10.8338      0.00000
     11      10.8779      0.00000
     12      15.5420      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0119      1.00000
      2      -9.6245      1.00000
      3      -7.6832      1.00000
      4      -4.8258      1.00000
      5      -1.5398      1.00000
      6       2.3855      1.03267
      7       4.8245     -0.00000
      8       6.8226     -0.00000
      9       7.0144     -0.00000
     10      10.9125      0.00000
     11      11.1366      0.00000
     12      11.5727      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0119      1.00000
      2      -9.6245      1.00000
      3      -7.6832      1.00000
      4      -4.8258      1.00000
      5      -1.5398      1.00000
      6       2.3855      1.03267
      7       4.8245     -0.00000
      8       6.8226     -0.00000
      9       7.0144     -0.00000
     10      10.9125      0.00000
     11      11.1366      0.00000
     12      11.5727      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0119      1.00000
      2      -9.6245      1.00000
      3      -7.6832      1.00000
      4      -4.8258      1.00000
      5      -1.5398      1.00000
      6       2.3855      1.03267
      7       4.8245     -0.00000
      8       6.8226     -0.00000
      9       7.0144     -0.00000
     10      10.9125      0.00000
     11      11.1366      0.00000
     12      11.5727      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9014      1.00000
      2      -8.5078      1.00000
      3      -6.5584      1.00000
      4      -3.6785      1.00000
      5      -0.4165      1.00000
      6       3.4199     -0.00000
      7       5.6741     -0.00000
      8       6.6231     -0.00000
      9       7.7362     -0.00000
     10       7.8937     -0.00000
     11       8.1116      0.00000
     12       9.5510      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9014      1.00000
      2      -8.5078      1.00000
      3      -6.5584      1.00000
      4      -3.6785      1.00000
      5      -0.4165      1.00000
      6       3.4199     -0.00000
      7       5.6741     -0.00000
      8       6.6231     -0.00000
      9       7.7362     -0.00000
     10       7.8937     -0.00000
     11       8.1116      0.00000
     12       9.5510      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9014      1.00000
      2      -8.5078      1.00000
      3      -6.5584      1.00000
      4      -3.6785      1.00000
      5      -0.4165      1.00000
      6       3.4199     -0.00000
      7       5.6741     -0.00000
      8       6.6231     -0.00000
      9       7.7362     -0.00000
     10       7.8937     -0.00000
     11       8.1116      0.00000
     12       9.5510      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0477      1.00000
      2      -6.6432      1.00000
      3      -4.6849      1.00000
      4      -1.8030      1.00000
      5       1.2134      1.00000
      6       2.1692      1.00426
      7       3.4865     -0.00000
      8       5.2122     -0.00000
      9       5.3875     -0.00000
     10       7.3857     -0.00000
     11       7.8786     -0.00000
     12      10.2106      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0477      1.00000
      2      -6.6432      1.00000
      3      -4.6849      1.00000
      4      -1.8030      1.00000
      5       1.2134      1.00000
      6       2.1692      1.00426
      7       3.4865     -0.00000
      8       5.2122     -0.00000
      9       5.3875     -0.00000
     10       7.3857     -0.00000
     11       7.8786     -0.00000
     12      10.1748      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0477      1.00000
      2      -6.6432      1.00000
      3      -4.6849      1.00000
      4      -1.8030      1.00000
      5       1.2134      1.00000
      6       2.1692      1.00426
      7       3.4865     -0.00000
      8       5.2122     -0.00000
      9       5.3875     -0.00000
     10       7.3857     -0.00000
     11       7.8786     -0.00000
     12      10.3348      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4442      1.00000
      2      -4.0324      1.00000
      3      -2.1359      1.00000
      4      -2.1105      1.00000
      5      -0.7078      1.00000
      6       0.8855      1.00000
      7       1.6274      1.00000
      8       4.0316     -0.00000
      9       4.2599     -0.00000
     10       7.0467     -0.00000
     11       7.5154     -0.00000
     12       9.7704      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4442      1.00000
      2      -4.0324      1.00000
      3      -2.1359      1.00000
      4      -2.1105      1.00000
      5      -0.7078      1.00000
      6       0.8855      1.00000
      7       1.6274      1.00000
      8       4.0316     -0.00000
      9       4.2599     -0.00000
     10       7.0467     -0.00000
     11       7.5154     -0.00000
     12       9.7704      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4442      1.00000
      2      -4.0324      1.00000
      3      -2.1359      1.00000
      4      -2.1105      1.00000
      5      -0.7078      1.00000
      6       0.8855      1.00000
      7       1.6274      1.00000
      8       4.0316     -0.00000
      9       4.2599     -0.00000
     10       7.0467     -0.00000
     11       7.5154     -0.00000
     12       9.7704      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2717      1.00000
      2      -8.8802      1.00000
      3      -6.9334      1.00000
      4      -4.0601      1.00000
      5      -0.7883      1.00000
      6       3.0969     -0.00140
      7       5.4392     -0.00000
      8       7.3938     -0.00000
      9       7.5445     -0.00000
     10       9.2921      0.00000
     11       9.2926      0.00000
     12      10.2891      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2717      1.00000
      2      -8.8802      1.00000
      3      -6.9334      1.00000
      4      -4.0601      1.00000
      5      -0.7883      1.00000
      6       3.0969     -0.00140
      7       5.4392     -0.00000
      8       7.3938     -0.00000
      9       7.5445     -0.00000
     10       9.2921      0.00000
     11       9.2926      0.00000
     12      10.2891      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2717      1.00000
      2      -8.8802      1.00000
      3      -6.9334      1.00000
      4      -4.0601      1.00000
      5      -0.7883      1.00000
      6       3.0969     -0.00140
      7       5.4392     -0.00000
      8       7.3938     -0.00000
      9       7.5445     -0.00000
     10       9.2921      0.00000
     11       9.2926      0.00000
     12      10.2901      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4343      1.00000
      4      -2.5441      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9072     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6236     -0.00000
     12       8.7824      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4343      1.00000
      4      -2.5441      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9072     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6236     -0.00000
     12       8.7824      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4343      1.00000
      4      -2.5441      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9072     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6236     -0.00000
     12       8.7824      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4343      1.00000
      4      -2.5441      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9072     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6236     -0.00000
     12       8.7824      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4343      1.00000
      4      -2.5441      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9072     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6236     -0.00000
     12       8.7824      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7898      1.00000
      2      -7.3898      1.00000
      3      -5.4343      1.00000
      4      -2.5441      1.00000
      5       0.6729      1.00000
      6       4.0141     -0.00000
      7       4.9072     -0.00000
      8       5.9148     -0.00000
      9       6.6926     -0.00000
     10       7.4885     -0.00000
     11       7.6236     -0.00000
     12       8.7824      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5612      1.00000
      2      -5.1498      1.00000
      3      -3.1978      1.00000
      4      -0.5004      1.00000
      5       0.2245      1.00000
      6       1.6627      1.00000
      7       3.0282     -0.00547
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4361     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5612      1.00000
      2      -5.1498      1.00000
      3      -3.1978      1.00000
      4      -0.5004      1.00000
      5       0.2245      1.00000
      6       1.6627      1.00000
      7       3.0282     -0.00547
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4361     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5612      1.00000
      2      -5.1498      1.00000
      3      -3.1978      1.00000
      4      -0.5004      1.00000
      5       0.2245      1.00000
      6       1.6627      1.00000
      7       3.0282     -0.00547
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4361     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5612      1.00000
      2      -5.1498      1.00000
      3      -3.1978      1.00000
      4      -0.5004      1.00000
      5       0.2245      1.00000
      6       1.6627      1.00000
      7       3.0282     -0.00547
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4361     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5612      1.00000
      2      -5.1498      1.00000
      3      -3.1978      1.00000
      4      -0.5004      1.00000
      5       0.2245      1.00000
      6       1.6627      1.00000
      7       3.0282     -0.00547
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4361     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5612      1.00000
      2      -5.1498      1.00000
      3      -3.1978      1.00000
      4      -0.5004      1.00000
      5       0.2245      1.00000
      6       1.6627      1.00000
      7       3.0282     -0.00547
      8       3.5874     -0.00000
      9       5.8351     -0.00000
     10       6.4361     -0.00000
     11       6.9463     -0.00000
     12       8.0702      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6049      1.00000
      2      -3.5638      1.00000
      3      -2.2216      1.00000
      4      -2.1821      1.00000
      5      -0.5722      1.00000
      6       0.2991      1.00000
      7       2.6459      0.33296
      8       2.9889     -0.01035
      9       5.3628     -0.00000
     10       5.9372     -0.00000
     11       6.3428     -0.00000
     12       7.5950     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6049      1.00000
      2      -3.5638      1.00000
      3      -2.2216      1.00000
      4      -2.1821      1.00000
      5      -0.5722      1.00000
      6       0.2991      1.00000
      7       2.6459      0.33296
      8       2.9889     -0.01035
      9       5.3628     -0.00000
     10       5.9372     -0.00000
     11       6.3428     -0.00000
     12       7.5950     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6049      1.00000
      2      -3.5638      1.00000
      3      -2.2216      1.00000
      4      -2.1821      1.00000
      5      -0.5722      1.00000
      6       0.2991      1.00000
      7       2.6459      0.33296
      8       2.9889     -0.01035
      9       5.3628     -0.00000
     10       5.9372     -0.00000
     11       6.3428     -0.00000
     12       7.5950     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9335      1.00000
      2      -5.5235      1.00000
      3      -3.5681      1.00000
      4      -0.7156      1.00000
      5       2.1278      1.00187
      6       3.0322     -0.00507
      7       3.3632     -0.00000
      8       4.4502     -0.00000
      9       4.4775     -0.00000
     10       5.8907     -0.00000
     11       6.5702     -0.00000
     12       6.7235     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9335      1.00000
      2      -5.5235      1.00000
      3      -3.5681      1.00000
      4      -0.7156      1.00000
      5       2.1278      1.00187
      6       3.0322     -0.00507
      7       3.3632     -0.00000
      8       4.4502     -0.00000
      9       4.4775     -0.00000
     10       5.8907     -0.00000
     11       6.5702     -0.00000
     12       6.7235     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9335      1.00000
      2      -5.5235      1.00000
      3      -3.5681      1.00000
      4      -0.7156      1.00000
      5       2.1278      1.00187
      6       3.0322     -0.00507
      7       3.3632     -0.00000
      8       4.4502     -0.00000
      9       4.4775     -0.00000
     10       5.8907     -0.00000
     11       6.5702     -0.00000
     12       6.7235     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01656
      8       2.6108      0.47847
      9       3.9135     -0.00000
     10       5.1513     -0.00000
     11       5.3964     -0.00000
     12       5.9561     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01656
      8       2.6108      0.47847
      9       3.9135     -0.00000
     10       5.1513     -0.00000
     11       5.3964     -0.00000
     12       5.9561     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01656
      8       2.6108      0.47846
      9       3.9135     -0.00000
     10       5.1513     -0.00000
     11       5.3964     -0.00000
     12       5.9561     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01656
      8       2.6108      0.47846
      9       3.9135     -0.00000
     10       5.1513     -0.00000
     11       5.3964     -0.00000
     12       5.9561     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01656
      8       2.6108      0.47846
      9       3.9135     -0.00000
     10       5.1513     -0.00000
     11       5.3964     -0.00000
     12       5.9561     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3283      1.00000
      2      -2.9172      1.00000
      3      -1.0493      1.00000
      4      -1.0139      1.00000
      5       0.3759      1.00000
      6       1.7476      1.00000
      7       2.2564      1.01656
      8       2.6108      0.47847
      9       3.9135     -0.00000
     10       5.1513     -0.00000
     11       5.3964     -0.00000
     12       5.9561     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4393      1.00000
      2      -1.3396      1.00000
      3      -1.3385      1.00000
      4      -0.0696      1.00000
      5      -0.0650      1.00000
      6       0.0116      1.00000
      7       1.6267      1.00000
      8       1.6365      1.00000
      9       3.1147     -0.00095
     10       4.8959     -0.00000
     11       5.2789     -0.00000
     12       5.2848     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.646 -61.770   0.000  -0.042  -0.000  -0.000  -0.029   0.000
-61.770  32.993  -0.000   0.014   0.000   0.000   0.017  -0.000
  0.000  -0.000   2.121  -0.000  -0.000  -0.329   0.000   0.000
 -0.042   0.014  -0.000   1.648   0.000   0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
 -0.000   0.000  -0.329   0.000   0.000   0.051  -0.000  -0.000
 -0.029   0.017   0.000  -0.253  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.5955: real time     80.1664
    FORNL :  cpu time      0.3278: real time      0.3326
    FORCOR:  cpu time      1.8769: real time      1.8878
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.135E-05 0.248E-05 0.156E+03   0.474E-13 0.299E-13 -.155E+03   0.144E-05 -.287E-05 -.125E+01
   0.201E-05 0.197E-05 0.535E+02   -.154E-12 -.932E-13 -.532E+02   -.212E-05 -.201E-05 -.252E+00
   -.372E-06 -.350E-05 -.534E+02   0.150E-12 0.918E-13 0.532E+02   0.470E-06 0.394E-05 0.236E+00
   -.177E-05 0.276E-05 -.156E+03   -.428E-13 -.237E-13 0.155E+03   0.178E-05 -.269E-05 0.126E+01
 -----------------------------------------------------------------------------------------------
   -.665E-06 0.443E-05 -.137E-01   0.721E-15 0.484E-14 -.284E-13   0.157E-05 -.363E-05 -.812E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.046646
      1.42873      0.82488      2.35902        -0.000001     -0.000001      0.008032
      2.85746      1.64976      4.63873         0.000000      0.000000     -0.020440
      0.00000      0.00000      6.99516         0.000000      0.000000     -0.034238
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.013845


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88401822 eV

  energy  without entropy=      -10.87816190  energy(sigma->0) =      -10.88206611
 
 d Force =-0.1787520E-03[-0.192E-03,-0.166E-03]  d Energy =-0.1814645E-03 0.271E-05
 d Force = 0.8057853E+00[ 0.805E+00, 0.806E+00]  d Ewald  = 0.8057853E+00-0.157E-07


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


    POTLOK:  cpu time      1.8780: real time      1.8890


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.798E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3306
 eigenvalue spectrum of G is  0.1468  6.5143


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


    WAVPRE:  cpu time      0.0053: real time      0.0549
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0333: real time      0.0335
    POTLOK:  cpu time      1.8752: real time      1.8867
    EDDIAG:  cpu time     96.8094: real time     97.6059
    CHARGE:  cpu time      0.1314: real time      0.1327
 writing wavefunctions
     LOOP+:  cpu time   1270.3841: real time   1280.9496


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


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2330: real time      1.2384
    TRIAL :  cpu time     97.0697: real time     97.8647
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0836: real time     99.8913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1017894E-02  (-0.2053499E-02)
 number of electron      12.0000000 magnetization      -0.0000706
 augmentation part       -0.0005488 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.15962369
  -exchange      EXHF   =        26.50476520
  -V(xc)+E(xc)   XCENC  =       -66.88308539
  PAW double counting   =     80419.97263436   -80339.20613711
  entropy T*S    EENTRO =        -0.00593950
  eigenvalues    EBANDS =       -35.16081416
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88299937 eV

  energy without entropy =      -10.87705987  energy(sigma->0) =      -10.88101954
  exchange ACFDT corr.  =        -0.00815902  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time     97.1939: real time     97.9933
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.2078: real time    100.0197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5551718E-03  (-0.5113490E-03)
 number of electron      12.0000000 magnetization      -0.0000716
 augmentation part       -0.0005439 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.41060260
  -exchange      EXHF   =        26.50652295
  -V(xc)+E(xc)   XCENC  =       -66.88249031
  PAW double counting   =     80424.64965760   -80343.88319804
  entropy T*S    EENTRO =        -0.00594460
  eigenvalues    EBANDS =       -34.91270406
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88355454 eV

  energy without entropy =      -10.87760994  energy(sigma->0) =      -10.88157301
  exchange ACFDT corr.  =        -0.00812514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6485
    SETDIJ:  cpu time      1.2361: real time      1.2415
    TRIAL :  cpu time     97.0129: real time     97.8036
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.0257: real time     99.8291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3742847E-03  (-0.4283359E-03)
 number of electron      12.0000000 magnetization      -0.0000728
 augmentation part       -0.0005375 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.58102788
  -exchange      EXHF   =        26.50798244
  -V(xc)+E(xc)   XCENC  =       -66.88199863
  PAW double counting   =     80429.61986014   -80348.85343082
  entropy T*S    EENTRO =        -0.00594969
  eigenvalues    EBANDS =       -34.74456889
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88392883 eV

  energy without entropy =      -10.87797914  energy(sigma->0) =      -10.88194560
  exchange ACFDT corr.  =        -0.00810469  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2358: real time      1.2415
    TRIAL :  cpu time     97.2034: real time     97.9939
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.2164: real time    100.0193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7820963E-04  (-0.2327099E-03)
 number of electron      12.0000000 magnetization      -0.0000741
 augmentation part       -0.0005307 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.57836982
  -exchange      EXHF   =        26.50842404
  -V(xc)+E(xc)   XCENC  =       -66.88185428
  PAW double counting   =     80431.76691533   -80351.00043710
  entropy T*S    EENTRO =        -0.00595069
  eigenvalues    EBANDS =       -34.74793492
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88400704 eV

  energy without entropy =      -10.87805635  energy(sigma->0) =      -10.88202347
  exchange ACFDT corr.  =        -0.00810085  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6482
    SETDIJ:  cpu time      1.2318: real time      1.2372
    TRIAL :  cpu time     97.0911: real time     97.8848
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.0997: real time     99.9054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544516E-03  (-0.7986118E-04)
 number of electron      12.0000000 magnetization      -0.0000755
 augmentation part       -0.0005250 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.49726132
  -exchange      EXHF   =        26.50823251
  -V(xc)+E(xc)   XCENC  =       -66.88192298
  PAW double counting   =     80431.98682573   -80351.22032310
  entropy T*S    EENTRO =        -0.00594988
  eigenvalues    EBANDS =       -34.82896104
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88416149 eV

  energy without entropy =      -10.87821161  energy(sigma->0) =      -10.88217819
  exchange ACFDT corr.  =        -0.00810609  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2359: real time      1.2414
    TRIAL :  cpu time     97.1032: real time     97.8884
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1157: real time     99.9133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8789822E-05  (-0.8986369E-04)
 number of electron      12.0000000 magnetization      -0.0000769
 augmentation part       -0.0005207 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.44935142
  -exchange      EXHF   =        26.50802035
  -V(xc)+E(xc)   XCENC  =       -66.88199589
  PAW double counting   =     80432.18622943   -80351.41969039
  entropy T*S    EENTRO =        -0.00594886
  eigenvalues    EBANDS =       -34.87663189
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88417028 eV

  energy without entropy =      -10.87822141  energy(sigma->0) =      -10.88218732
  exchange ACFDT corr.  =        -0.00811016  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2368: real time      1.2423
    TRIAL :  cpu time     97.1424: real time     97.9307
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.1559: real time     99.9564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5380018E-04  (-0.1734400E-04)
 number of electron      12.0000000 magnetization      -0.0000783
 augmentation part       -0.0005176 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.45835714
  -exchange      EXHF   =        26.50799735
  -V(xc)+E(xc)   XCENC  =       -66.88200165
  PAW double counting   =     80432.89874674   -80352.13218964
  entropy T*S    EENTRO =        -0.00594771
  eigenvalues    EBANDS =       -34.86767029
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88422408 eV

  energy without entropy =      -10.87827637  energy(sigma->0) =      -10.88224151
  exchange ACFDT corr.  =        -0.00810594  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2365: real time      1.2420
    TRIAL :  cpu time     97.1587: real time     97.9512
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1321: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.1716: real time     99.9764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4750589E-05  (-0.2873191E-04)
 number of electron      12.0000000 magnetization      -0.0000798
 augmentation part       -0.0005154 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.48473834
  -exchange      EXHF   =        26.50804842
  -V(xc)+E(xc)   XCENC  =       -66.88198018
  PAW double counting   =     80433.26254744   -80352.49594791
  entropy T*S    EENTRO =        -0.00594663
  eigenvalues    EBANDS =       -34.84140997
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88422883 eV

  energy without entropy =      -10.87828220  energy(sigma->0) =      -10.88224662
  exchange ACFDT corr.  =        -0.00810000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2366: real time      1.2420
    TRIAL :  cpu time     96.9027: real time     97.6878
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1311: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time     98.9150: real time     99.7121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1536994E-04  (-0.5712661E-05)
 number of electron      12.0000000 magnetization      -0.0000814
 augmentation part       -0.0005137 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.49423424
  -exchange      EXHF   =        26.50805634
  -V(xc)+E(xc)   XCENC  =       -66.88197363
  PAW double counting   =     80432.95154516   -80352.18493109
  entropy T*S    EENTRO =        -0.00594626
  eigenvalues    EBANDS =       -34.83195953
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88424420 eV

  energy without entropy =      -10.87829794  energy(sigma->0) =      -10.88226211
  exchange ACFDT corr.  =        -0.00809585  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2361: real time      1.2416
    TRIAL :  cpu time     97.1156: real time     97.8992
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.5734: real time     97.3510
    CHARGE:  cpu time      0.1315: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time    195.7032: real time    197.2767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4149508E-05  (-0.9790071E-05)
 number of electron      12.0000000 magnetization      -0.0000830
 augmentation part       -0.0005124 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.14576626
  -Hartree energ DENC   =      -513.48492338
  -exchange      EXHF   =        26.50797479
  -V(xc)+E(xc)   XCENC  =       -66.88198706
  PAW double counting   =     80432.42288886   -80351.65628974
  entropy T*S    EENTRO =        -0.00594632
  eigenvalues    EBANDS =       -34.84120149
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88424835 eV

  energy without entropy =      -10.87830202  energy(sigma->0) =      -10.88226624
  exchange ACFDT corr.  =        -0.00809474  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9280


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4696       2 -70.3751       3 -70.3828       4 -70.4833
 
 
 
 E-fermi :   2.6048     XC(G=0):  -4.7742     alpha+bet : -8.1680

 Fermi energy:         2.6047728260

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3888      1.00000
      2      -9.9991      1.00000
      3      -8.0610      1.00000
      4      -5.2057      1.00000
      5      -1.9176      1.00000
      6       2.0165      1.00013
      7       4.5100     -0.00000
      8       6.5158     -0.00000
      9       6.7185     -0.00000
     10      10.8369      0.00000
     11      10.8794      0.00000
     12      15.4976      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0188      1.00000
      2      -9.6271      1.00000
      3      -7.6861      1.00000
      4      -4.8212      1.00000
      5      -1.5388      1.00000
      6       2.3927      1.03051
      7       4.8274     -0.00000
      8       6.8236     -0.00000
      9       7.0184     -0.00000
     10      10.9115      0.00000
     11      11.1383      0.00000
     12      11.5704      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0188      1.00000
      2      -9.6271      1.00000
      3      -7.6861      1.00000
      4      -4.8212      1.00000
      5      -1.5388      1.00000
      6       2.3927      1.03051
      7       4.8274     -0.00000
      8       6.8236     -0.00000
      9       7.0184     -0.00000
     10      10.9115      0.00000
     11      11.1383      0.00000
     12      11.5704      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0188      1.00000
      2      -9.6271      1.00000
      3      -7.6861      1.00000
      4      -4.8212      1.00000
      5      -1.5388      1.00000
      6       2.3927      1.03051
      7       4.8274     -0.00000
      8       6.8236     -0.00000
      9       7.0184     -0.00000
     10      10.9115      0.00000
     11      11.1383      0.00000
     12      11.5704      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5104      1.00000
      3      -6.5613      1.00000
      4      -3.6739      1.00000
      5      -0.4156      1.00000
      6       3.4263     -0.00000
      7       5.6760     -0.00000
      8       6.6179     -0.00000
      9       7.7369     -0.00000
     10       7.8937     -0.00000
     11       8.1130      0.00000
     12       9.5485      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5104      1.00000
      3      -6.5613      1.00000
      4      -3.6739      1.00000
      5      -0.4156      1.00000
      6       3.4263     -0.00000
      7       5.6760     -0.00000
      8       6.6179     -0.00000
      9       7.7369     -0.00000
     10       7.8937     -0.00000
     11       8.1130      0.00000
     12       9.5485      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5104      1.00000
      3      -6.5613      1.00000
      4      -3.6739      1.00000
      5      -0.4156      1.00000
      6       3.4263     -0.00000
      7       5.6760     -0.00000
      8       6.6179     -0.00000
      9       7.7369     -0.00000
     10       7.8937     -0.00000
     11       8.1130      0.00000
     12       9.5485      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0547      1.00000
      2      -6.6458      1.00000
      3      -4.6879      1.00000
      4      -1.7984      1.00000
      5       1.2123      1.00000
      6       2.1640      1.00384
      7       3.4842     -0.00000
      8       5.2120     -0.00000
      9       5.3914     -0.00000
     10       7.3885     -0.00000
     11       7.8829     -0.00000
     12      10.3460      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0547      1.00000
      2      -6.6458      1.00000
      3      -4.6879      1.00000
      4      -1.7984      1.00000
      5       1.2123      1.00000
      6       2.1640      1.00384
      7       3.4842     -0.00000
      8       5.2120     -0.00000
      9       5.3914     -0.00000
     10       7.3885     -0.00000
     11       7.8829     -0.00000
     12      10.3221      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0547      1.00000
      2      -6.6458      1.00000
      3      -4.6879      1.00000
      4      -1.7984      1.00000
      5       1.2123      1.00000
      6       2.1640      1.00384
      7       3.4842     -0.00000
      8       5.2120     -0.00000
      9       5.3914     -0.00000
     10       7.3885     -0.00000
     11       7.8829     -0.00000
     12      10.3510      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4515      1.00000
      2      -4.0350      1.00000
      3      -2.1411      1.00000
      4      -2.1161      1.00000
      5      -0.7099      1.00000
      6       0.8875      1.00000
      7       1.6272      1.00000
      8       4.0324     -0.00000
      9       4.2650     -0.00000
     10       7.0489     -0.00000
     11       7.5211     -0.00000
     12       9.7632      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4515      1.00000
      2      -4.0350      1.00000
      3      -2.1411      1.00000
      4      -2.1161      1.00000
      5      -0.7099      1.00000
      6       0.8875      1.00000
      7       1.6272      1.00000
      8       4.0324     -0.00000
      9       4.2650     -0.00000
     10       7.0489     -0.00000
     11       7.5211     -0.00000
     12       9.7632      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4515      1.00000
      2      -4.0350      1.00000
      3      -2.1411      1.00000
      4      -2.1161      1.00000
      5      -0.7099      1.00000
      6       0.8875      1.00000
      7       1.6272      1.00000
      8       4.0324     -0.00000
      9       4.2650     -0.00000
     10       7.0489     -0.00000
     11       7.5211     -0.00000
     12       9.7632      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2786      1.00000
      2      -8.8828      1.00000
      3      -6.9363      1.00000
      4      -4.0555      1.00000
      5      -0.7873      1.00000
      6       3.1038     -0.00120
      7       5.4419     -0.00000
      8       7.3942     -0.00000
      9       7.5475     -0.00000
     10       9.2838      0.00000
     11       9.2892      0.00000
     12      10.2868      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2786      1.00000
      2      -8.8828      1.00000
      3      -6.9363      1.00000
      4      -4.0555      1.00000
      5      -0.7873      1.00000
      6       3.1038     -0.00120
      7       5.4419     -0.00000
      8       7.3942     -0.00000
      9       7.5475     -0.00000
     10       9.2838      0.00000
     11       9.2892      0.00000
     12      10.2877      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2786      1.00000
      2      -8.8828      1.00000
      3      -6.9363      1.00000
      4      -4.0555      1.00000
      5      -0.7873      1.00000
      6       3.1038     -0.00120
      7       5.4419     -0.00000
      8       7.3942     -0.00000
      9       7.5475     -0.00000
     10       9.2838      0.00000
     11       9.2892      0.00000
     12      10.2868      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3924      1.00000
      3      -5.4373      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0131     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4842     -0.00000
     11       7.6194     -0.00000
     12       8.7802      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3924      1.00000
      3      -5.4373      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0131     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4842     -0.00000
     11       7.6194     -0.00000
     12       8.7802      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3924      1.00000
      3      -5.4373      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0131     -0.00000
      7       4.9071     -0.00000
      8       5.9130     -0.00000
      9       6.6943     -0.00000
     10       7.4842     -0.00000
     11       7.6194     -0.00000
     12       8.7802      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3924      1.00000
      3      -5.4373      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0131     -0.00000
      7       4.9071     -0.00000
      8       5.9130     -0.00000
      9       6.6943     -0.00000
     10       7.4842     -0.00000
     11       7.6194     -0.00000
     12       8.7802      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3924      1.00000
      3      -5.4373      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0131     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4842     -0.00000
     11       7.6194     -0.00000
     12       8.7802      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7968      1.00000
      2      -7.3924      1.00000
      3      -5.4373      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0131     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4842     -0.00000
     11       7.6194     -0.00000
     12       8.7802      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2010      1.00000
      4      -0.4986      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0291     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9467     -0.00000
     12       8.0697      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2010      1.00000
      4      -0.4986      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0291     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9467     -0.00000
     12       8.0697      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2010      1.00000
      4      -0.4986      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0291     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9467     -0.00000
     12       8.0697      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2010      1.00000
      4      -0.4986      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0291     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9467     -0.00000
     12       8.0697      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2010      1.00000
      4      -0.4986      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0291     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9467     -0.00000
     12       8.0697      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2010      1.00000
      4      -0.4986      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0291     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9467     -0.00000
     12       8.0697      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6119      1.00000
      2      -3.5717      1.00000
      3      -2.2242      1.00000
      4      -2.1851      1.00000
      5      -0.5760      1.00000
      6       0.2967      1.00000
      7       2.6509      0.31265
      8       2.9932     -0.00972
      9       5.3616     -0.00000
     10       5.9387     -0.00000
     11       6.3376     -0.00000
     12       7.5930     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6119      1.00000
      2      -3.5717      1.00000
      3      -2.2242      1.00000
      4      -2.1851      1.00000
      5      -0.5760      1.00000
      6       0.2967      1.00000
      7       2.6509      0.31266
      8       2.9932     -0.00972
      9       5.3616     -0.00000
     10       5.9387     -0.00000
     11       6.3376     -0.00000
     12       7.5930     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6119      1.00000
      2      -3.5717      1.00000
      3      -2.2242      1.00000
      4      -2.1851      1.00000
      5      -0.5760      1.00000
      6       0.2967      1.00000
      7       2.6509      0.31265
      8       2.9932     -0.00972
      9       5.3616     -0.00000
     10       5.9387     -0.00000
     11       6.3376     -0.00000
     12       7.5930     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.5261      1.00000
      3      -3.5713      1.00000
      4      -0.7112      1.00000
      5       2.1257      1.00180
      6       3.0246     -0.00585
      7       3.3587     -0.00000
      8       4.4472     -0.00000
      9       4.4754     -0.00000
     10       5.8879     -0.00000
     11       6.5770     -0.00000
     12       6.7211     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.5261      1.00000
      3      -3.5713      1.00000
      4      -0.7112      1.00000
      5       2.1257      1.00180
      6       3.0246     -0.00585
      7       3.3587     -0.00000
      8       4.4472     -0.00000
      9       4.4754     -0.00000
     10       5.8879     -0.00000
     11       6.5770     -0.00000
     12       6.7211     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.5261      1.00000
      3      -3.5713      1.00000
      4      -0.7112      1.00000
      5       2.1257      1.00180
      6       3.0246     -0.00585
      7       3.3587     -0.00000
      8       4.4472     -0.00000
      9       4.4754     -0.00000
     10       5.8879     -0.00000
     11       6.5770     -0.00000
     12       6.7211     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0532      1.00000
      4      -1.0215      1.00000
      5       0.3736      1.00000
      6       1.7467      1.00000
      7       2.2520      1.01575
      8       2.6079      0.49010
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3987     -0.00000
     12       5.9556     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0532      1.00000
      4      -1.0215      1.00000
      5       0.3736      1.00000
      6       1.7467      1.00000
      7       2.2520      1.01575
      8       2.6079      0.49010
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3987     -0.00000
     12       5.9556     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0532      1.00000
      4      -1.0215      1.00000
      5       0.3736      1.00000
      6       1.7467      1.00000
      7       2.2520      1.01575
      8       2.6079      0.49010
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3987     -0.00000
     12       5.9556     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0532      1.00000
      4      -1.0215      1.00000
      5       0.3736      1.00000
      6       1.7467      1.00000
      7       2.2520      1.01575
      8       2.6079      0.49010
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3987     -0.00000
     12       5.9556     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0532      1.00000
      4      -1.0215      1.00000
      5       0.3736      1.00000
      6       1.7467      1.00000
      7       2.2520      1.01575
      8       2.6079      0.49010
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3987     -0.00000
     12       5.9556     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0532      1.00000
      4      -1.0215      1.00000
      5       0.3736      1.00000
      6       1.7467      1.00000
      7       2.2520      1.01575
      8       2.6079      0.49011
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3987     -0.00000
     12       5.9556     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4462      1.00000
      2      -1.3484      1.00000
      3      -1.3467      1.00000
      4      -0.0781      1.00000
      5      -0.0639      1.00000
      6       0.0094      1.00000
      7       1.6245      1.00000
      8       1.6316      1.00000
      9       3.1126     -0.00098
     10       4.8993     -0.00000
     11       5.2861     -0.00000
     12       5.2880     -0.00000
 Fermi energy:         2.6047728260

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3888      1.00000
      2      -9.9991      1.00000
      3      -8.0611      1.00000
      4      -5.2058      1.00000
      5      -1.9176      1.00000
      6       2.0165      1.00013
      7       4.5100     -0.00000
      8       6.5158     -0.00000
      9       6.7185     -0.00000
     10      10.8368      0.00000
     11      10.8794      0.00000
     12      15.5371      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0188      1.00000
      2      -9.6271      1.00000
      3      -7.6861      1.00000
      4      -4.8213      1.00000
      5      -1.5389      1.00000
      6       2.3927      1.03052
      7       4.8274     -0.00000
      8       6.8236     -0.00000
      9       7.0184     -0.00000
     10      10.9115      0.00000
     11      11.1382      0.00000
     12      11.5704      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0188      1.00000
      2      -9.6271      1.00000
      3      -7.6861      1.00000
      4      -4.8213      1.00000
      5      -1.5389      1.00000
      6       2.3927      1.03052
      7       4.8274     -0.00000
      8       6.8236     -0.00000
      9       7.0184     -0.00000
     10      10.9115      0.00000
     11      11.1382      0.00000
     12      11.5704      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0188      1.00000
      2      -9.6271      1.00000
      3      -7.6861      1.00000
      4      -4.8213      1.00000
      5      -1.5389      1.00000
      6       2.3927      1.03052
      7       4.8274     -0.00000
      8       6.8236     -0.00000
      9       7.0184     -0.00000
     10      10.9115      0.00000
     11      11.1382      0.00000
     12      11.5704      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5104      1.00000
      3      -6.5614      1.00000
      4      -3.6739      1.00000
      5      -0.4156      1.00000
      6       3.4263     -0.00000
      7       5.6760     -0.00000
      8       6.6179     -0.00000
      9       7.7369     -0.00000
     10       7.8936     -0.00000
     11       8.1130      0.00000
     12       9.5485      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5104      1.00000
      3      -6.5614      1.00000
      4      -3.6739      1.00000
      5      -0.4156      1.00000
      6       3.4263     -0.00000
      7       5.6760     -0.00000
      8       6.6179     -0.00000
      9       7.7369     -0.00000
     10       7.8936     -0.00000
     11       8.1130      0.00000
     12       9.5485      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9083      1.00000
      2      -8.5104      1.00000
      3      -6.5614      1.00000
      4      -3.6739      1.00000
      5      -0.4156      1.00000
      6       3.4263     -0.00000
      7       5.6760     -0.00000
      8       6.6179     -0.00000
      9       7.7369     -0.00000
     10       7.8936     -0.00000
     11       8.1130      0.00000
     12       9.5485      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0548      1.00000
      2      -6.6459      1.00000
      3      -4.6880      1.00000
      4      -1.7984      1.00000
      5       1.2123      1.00000
      6       2.1640      1.00384
      7       3.4842     -0.00000
      8       5.2120     -0.00000
      9       5.3914     -0.00000
     10       7.3885     -0.00000
     11       7.8828     -0.00000
     12      10.0965      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0548      1.00000
      2      -6.6459      1.00000
      3      -4.6880      1.00000
      4      -1.7984      1.00000
      5       1.2123      1.00000
      6       2.1640      1.00384
      7       3.4842     -0.00000
      8       5.2120     -0.00000
      9       5.3914     -0.00000
     10       7.3885     -0.00000
     11       7.8828     -0.00000
     12      10.0449      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0548      1.00000
      2      -6.6459      1.00000
      3      -4.6880      1.00000
      4      -1.7984      1.00000
      5       1.2123      1.00000
      6       2.1640      1.00384
      7       3.4842     -0.00000
      8       5.2120     -0.00000
      9       5.3914     -0.00000
     10       7.3885     -0.00000
     11       7.8828     -0.00000
     12      10.2984      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4516      1.00000
      2      -4.0351      1.00000
      3      -2.1412      1.00000
      4      -2.1162      1.00000
      5      -0.7099      1.00000
      6       0.8874      1.00000
      7       1.6271      1.00000
      8       4.0324     -0.00000
      9       4.2649     -0.00000
     10       7.0488     -0.00000
     11       7.5211     -0.00000
     12       9.7631      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4516      1.00000
      2      -4.0351      1.00000
      3      -2.1412      1.00000
      4      -2.1162      1.00000
      5      -0.7099      1.00000
      6       0.8874      1.00000
      7       1.6271      1.00000
      8       4.0324     -0.00000
      9       4.2649     -0.00000
     10       7.0488     -0.00000
     11       7.5211     -0.00000
     12       9.7631      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4516      1.00000
      2      -4.0351      1.00000
      3      -2.1412      1.00000
      4      -2.1162      1.00000
      5      -0.7099      1.00000
      6       0.8874      1.00000
      7       1.6271      1.00000
      8       4.0324     -0.00000
      9       4.2649     -0.00000
     10       7.0488     -0.00000
     11       7.5211     -0.00000
     12       9.7631      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2786      1.00000
      2      -8.8828      1.00000
      3      -6.9364      1.00000
      4      -4.0556      1.00000
      5      -0.7873      1.00000
      6       3.1037     -0.00120
      7       5.4419     -0.00000
      8       7.3942     -0.00000
      9       7.5475     -0.00000
     10       9.2838      0.00000
     11       9.2891      0.00000
     12      10.2880      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2786      1.00000
      2      -8.8828      1.00000
      3      -6.9364      1.00000
      4      -4.0556      1.00000
      5      -0.7873      1.00000
      6       3.1037     -0.00120
      7       5.4419     -0.00000
      8       7.3942     -0.00000
      9       7.5475     -0.00000
     10       9.2838      0.00000
     11       9.2891      0.00000
     12      10.2887      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2786      1.00000
      2      -8.8828      1.00000
      3      -6.9364      1.00000
      4      -4.0556      1.00000
      5      -0.7873      1.00000
      6       3.1037     -0.00120
      7       5.4419     -0.00000
      8       7.3942     -0.00000
      9       7.5475     -0.00000
     10       9.2838      0.00000
     11       9.2891      0.00000
     12      10.2855      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7969      1.00000
      2      -7.3924      1.00000
      3      -5.4374      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0130     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4841     -0.00000
     11       7.6194     -0.00000
     12       8.7801      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7969      1.00000
      2      -7.3924      1.00000
      3      -5.4374      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0130     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4841     -0.00000
     11       7.6194     -0.00000
     12       8.7801      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7969      1.00000
      2      -7.3924      1.00000
      3      -5.4374      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0130     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4841     -0.00000
     11       7.6194     -0.00000
     12       8.7801      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7969      1.00000
      2      -7.3924      1.00000
      3      -5.4374      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0130     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4841     -0.00000
     11       7.6194     -0.00000
     12       8.7801      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7969      1.00000
      2      -7.3924      1.00000
      3      -5.4374      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0130     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4841     -0.00000
     11       7.6194     -0.00000
     12       8.7801      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7969      1.00000
      2      -7.3924      1.00000
      3      -5.4374      1.00000
      4      -2.5394      1.00000
      5       0.6737      1.00000
      6       4.0130     -0.00000
      7       4.9071     -0.00000
      8       5.9129     -0.00000
      9       6.6943     -0.00000
     10       7.4841     -0.00000
     11       7.6194     -0.00000
     12       8.7801      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2011      1.00000
      4      -0.4987      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0290     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9466     -0.00000
     12       8.0697      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2011      1.00000
      4      -0.4987      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0290     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9466     -0.00000
     12       8.0697      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2011      1.00000
      4      -0.4987      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0290     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9466     -0.00000
     12       8.0697      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2011      1.00000
      4      -0.4987      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0290     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9466     -0.00000
     12       8.0697      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2011      1.00000
      4      -0.4987      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0290     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9466     -0.00000
     12       8.0697      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5684      1.00000
      2      -5.1525      1.00000
      3      -3.2011      1.00000
      4      -0.4987      1.00000
      5       0.2196      1.00000
      6       1.6605      1.00000
      7       3.0290     -0.00533
      8       3.5843     -0.00000
      9       5.8346     -0.00000
     10       6.4394     -0.00000
     11       6.9466     -0.00000
     12       8.0697      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6119      1.00000
      2      -3.5718      1.00000
      3      -2.2243      1.00000
      4      -2.1852      1.00000
      5      -0.5760      1.00000
      6       0.2966      1.00000
      7       2.6508      0.31309
      8       2.9932     -0.00973
      9       5.3616     -0.00000
     10       5.9387     -0.00000
     11       6.3376     -0.00000
     12       7.5930     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6119      1.00000
      2      -3.5718      1.00000
      3      -2.2243      1.00000
      4      -2.1852      1.00000
      5      -0.5760      1.00000
      6       0.2966      1.00000
      7       2.6508      0.31310
      8       2.9932     -0.00973
      9       5.3616     -0.00000
     10       5.9387     -0.00000
     11       6.3376     -0.00000
     12       7.5930     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6119      1.00000
      2      -3.5718      1.00000
      3      -2.2243      1.00000
      4      -2.1852      1.00000
      5      -0.5760      1.00000
      6       0.2966      1.00000
      7       2.6508      0.31310
      8       2.9932     -0.00973
      9       5.3616     -0.00000
     10       5.9387     -0.00000
     11       6.3376     -0.00000
     12       7.5930     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.5262      1.00000
      3      -3.5714      1.00000
      4      -0.7113      1.00000
      5       2.1257      1.00180
      6       3.0246     -0.00585
      7       3.3587     -0.00000
      8       4.4472     -0.00000
      9       4.4754     -0.00000
     10       5.8878     -0.00000
     11       6.5770     -0.00000
     12       6.7210     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.5262      1.00000
      3      -3.5714      1.00000
      4      -0.7113      1.00000
      5       2.1257      1.00180
      6       3.0246     -0.00585
      7       3.3587     -0.00000
      8       4.4472     -0.00000
      9       4.4754     -0.00000
     10       5.8878     -0.00000
     11       6.5770     -0.00000
     12       6.7210     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.5262      1.00000
      3      -3.5714      1.00000
      4      -0.7113      1.00000
      5       2.1257      1.00180
      6       3.0246     -0.00585
      7       3.3587     -0.00000
      8       4.4472     -0.00000
      9       4.4754     -0.00000
     10       5.8878     -0.00000
     11       6.5770     -0.00000
     12       6.7210     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0533      1.00000
      4      -1.0216      1.00000
      5       0.3736      1.00000
      6       1.7466      1.00000
      7       2.2520      1.01574
      8       2.6078      0.49045
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3986     -0.00000
     12       5.9556     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0533      1.00000
      4      -1.0216      1.00000
      5       0.3736      1.00000
      6       1.7466      1.00000
      7       2.2520      1.01574
      8       2.6078      0.49046
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3986     -0.00000
     12       5.9556     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0533      1.00000
      4      -1.0216      1.00000
      5       0.3736      1.00000
      6       1.7466      1.00000
      7       2.2520      1.01574
      8       2.6078      0.49046
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3986     -0.00000
     12       5.9556     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0533      1.00000
      4      -1.0216      1.00000
      5       0.3736      1.00000
      6       1.7466      1.00000
      7       2.2520      1.01574
      8       2.6078      0.49045
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3986     -0.00000
     12       5.9556     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0533      1.00000
      4      -1.0216      1.00000
      5       0.3736      1.00000
      6       1.7466      1.00000
      7       2.2520      1.01574
      8       2.6078      0.49046
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3986     -0.00000
     12       5.9556     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3359      1.00000
      2      -2.9201      1.00000
      3      -1.0533      1.00000
      4      -1.0216      1.00000
      5       0.3736      1.00000
      6       1.7466      1.00000
      7       2.2520      1.01574
      8       2.6078      0.49046
      9       3.9123     -0.00000
     10       5.1519     -0.00000
     11       5.3986     -0.00000
     12       5.9556     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4463      1.00000
      2      -1.3484      1.00000
      3      -1.3467      1.00000
      4      -0.0782      1.00000
      5      -0.0639      1.00000
      6       0.0093      1.00000
      7       1.6244      1.00000
      8       1.6316      1.00000
      9       3.1125     -0.00098
     10       4.8992     -0.00000
     11       5.2861     -0.00000
     12       5.2880     -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
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.803  23.558  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.773  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.803  23.558  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.773  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.624 -61.758   0.000  -0.037   0.000   0.000  -0.029  -0.000
-61.758  32.987  -0.000   0.012  -0.000  -0.000   0.017   0.000
  0.000  -0.000   2.121  -0.000  -0.000  -0.329   0.000   0.000
 -0.037   0.012  -0.000   1.647   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.029   0.017   0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 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      0.0014: real time      0.0014
    FORHF :  cpu time     79.5028: real time     80.0663
    FORNL :  cpu time      0.3297: real time      0.3345
    FORCOR:  cpu time      1.8775: real time      1.8884
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.136E-06 0.158E-05 0.156E+03   0.425E-13 0.259E-13 -.155E+03   0.620E-07 -.169E-05 -.125E+01
   0.194E-05 -.158E-05 0.536E+02   -.149E-12 -.826E-13 -.534E+02   -.221E-05 0.176E-05 -.284E+00
   -.101E-05 -.403E-06 -.534E+02   0.156E-12 0.881E-13 0.532E+02   0.125E-05 0.525E-06 0.250E+00
   -.527E-06 -.301E-06 -.157E+03   -.482E-13 -.266E-13 0.155E+03   0.690E-06 -.241E-06 0.130E+01
 -----------------------------------------------------------------------------------------------
   0.624E-06 -.494E-06 0.861E-02   0.721E-15 0.484E-14 0.000E+00   -.204E-06 0.359E-06 0.101E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.038852
      1.42873      0.82488      2.36000        -0.000000      0.000000     -0.002145
      2.85746      1.64976      4.63613         0.000000      0.000000     -0.010274
      0.00000      0.00000      6.98935         0.000000     -0.000000     -0.026432
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.019690


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88424835 eV

  energy  without entropy=      -10.87830202  energy(sigma->0) =      -10.88226624
 
 d Force = 0.2191567E-03[ 0.178E-03, 0.260E-03]  d Energy = 0.2301294E-03-0.110E-04
 d Force =-0.1092644E+01[-0.109E+01,-0.109E+01]  d Ewald  =-0.1092644E+01 0.389E-07


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


    POTLOK:  cpu time      1.8797: real time      1.8908


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.390E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.3274
 eigenvalue spectrum of G is  6.3274


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


    WAVPRE:  cpu time      0.0053: real time      0.0584
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0334: real time      0.0336
    POTLOK:  cpu time      1.8793: real time      1.8907
    EDDIAG:  cpu time     96.8628: real time     97.6577
    CHARGE:  cpu time      0.1312: real time      0.1324
 writing wavefunctions
     LOOP+:  cpu time   1270.6107: real time   1281.1339


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


    POTLOK:  cpu time      0.6430: real time      0.6483
    SETDIJ:  cpu time      1.2338: real time      1.2391
    TRIAL :  cpu time     97.1013: real time     97.9238
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.1157: real time     99.9508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8980802E-03  (-0.6614083E-03)
 number of electron      12.0000000 magnetization      -0.0000936
 augmentation part       -0.0005046 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.40273841
  -exchange      EXHF   =        26.51364402
  -V(xc)+E(xc)   XCENC  =       -66.88019077
  PAW double counting   =     80429.96235391   -80349.19638368
  entropy T*S    EENTRO =        -0.00603116
  eigenvalues    EBANDS =       -35.20900548
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88334612 eV

  energy without entropy =      -10.87731495  energy(sigma->0) =      -10.88133573
  exchange ACFDT corr.  =        -0.00796508  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2333: real time      1.2388
    TRIAL :  cpu time     97.1205: real time     97.9338
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1310: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time     99.1299: real time     99.9554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4304390E-03  (-0.3845742E-03)
 number of electron      12.0000000 magnetization      -0.0000948
 augmentation part       -0.0004971 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.64373852
  -exchange      EXHF   =        26.51552957
  -V(xc)+E(xc)   XCENC  =       -66.87954787
  PAW double counting   =     80435.13381468   -80354.36789105
  entropy T*S    EENTRO =        -0.00603557
  eigenvalues    EBANDS =       -34.97091326
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88377656 eV

  energy without entropy =      -10.87774099  energy(sigma->0) =      -10.88176470
  exchange ACFDT corr.  =        -0.00794161  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2373: real time      1.2427
    TRIAL :  cpu time     97.0948: real time     97.9116
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1096: real time     99.9386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2883226E-03  (-0.2234866E-03)
 number of electron      12.0000000 magnetization      -0.0000963
 augmentation part       -0.0004882 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.81586311
  -exchange      EXHF   =        26.51714964
  -V(xc)+E(xc)   XCENC  =       -66.87899099
  PAW double counting   =     80439.86674787   -80359.10082657
  entropy T*S    EENTRO =        -0.00603937
  eigenvalues    EBANDS =       -34.80124719
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88406488 eV

  energy without entropy =      -10.87802551  energy(sigma->0) =      -10.88205176
  exchange ACFDT corr.  =        -0.00792211  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2369: real time      1.2424
    TRIAL :  cpu time     96.9563: real time     97.7721
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     98.9692: real time     99.7972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531245E-03  (-0.1351274E-03)
 number of electron      12.0000000 magnetization      -0.0000980
 augmentation part       -0.0004794 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.82538259
  -exchange      EXHF   =        26.51772180
  -V(xc)+E(xc)   XCENC  =       -66.87879494
  PAW double counting   =     80441.91282375   -80361.14686476
  entropy T*S    EENTRO =        -0.00604164
  eigenvalues    EBANDS =       -34.79268294
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88421800 eV

  energy without entropy =      -10.87817636  energy(sigma->0) =      -10.88220412
  exchange ACFDT corr.  =        -0.00791806  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2351: real time      1.2405
    TRIAL :  cpu time     97.0140: real time     97.8265
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1316: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.0250: real time     99.8497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046260E-03  (-0.7462294E-04)
 number of electron      12.0000000 magnetization      -0.0000997
 augmentation part       -0.0004722 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.75418219
  -exchange      EXHF   =        26.51758475
  -V(xc)+E(xc)   XCENC  =       -66.87884642
  PAW double counting   =     80442.38004269   -80361.61405812
  entropy T*S    EENTRO =        -0.00604103
  eigenvalues    EBANDS =       -34.86382274
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88432263 eV

  energy without entropy =      -10.87828160  energy(sigma->0) =      -10.88230895
  exchange ACFDT corr.  =        -0.00792245  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2373: real time      1.2427
    TRIAL :  cpu time     97.0686: real time     97.8847
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0822: real time     99.9105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5560604E-04  (-0.5139691E-04)
 number of electron      12.0000000 magnetization      -0.0001015
 augmentation part       -0.0004668 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.70631576
  -exchange      EXHF   =        26.51733099
  -V(xc)+E(xc)   XCENC  =       -66.87893582
  PAW double counting   =     80442.22126384   -80361.45519813
  entropy T*S    EENTRO =        -0.00603833
  eigenvalues    EBANDS =       -34.91148336
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88437824 eV

  energy without entropy =      -10.87833991  energy(sigma->0) =      -10.88236546
  exchange ACFDT corr.  =        -0.00792350  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6473
    SETDIJ:  cpu time      1.2347: real time      1.2401
    TRIAL :  cpu time     97.0393: real time     97.8582
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.0502: real time     99.8809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4059650E-04  (-0.2832127E-04)
 number of electron      12.0000000 magnetization      -0.0001032
 augmentation part       -0.0004632 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.70858524
  -exchange      EXHF   =        26.51722048
  -V(xc)+E(xc)   XCENC  =       -66.87897134
  PAW double counting   =     80442.25961335   -80361.49353718
  entropy T*S    EENTRO =        -0.00603582
  eigenvalues    EBANDS =       -34.90912160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88441883 eV

  energy without entropy =      -10.87838301  energy(sigma->0) =      -10.88240689
  exchange ACFDT corr.  =        -0.00791840  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2366: real time      1.2421
    TRIAL :  cpu time     96.9429: real time     97.7530
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     98.9560: real time     99.7784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2218777E-04  (-0.1838826E-04)
 number of electron      12.0000000 magnetization      -0.0001051
 augmentation part       -0.0004611 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.72858215
  -exchange      EXHF   =        26.51720830
  -V(xc)+E(xc)   XCENC  =       -66.87897243
  PAW double counting   =     80441.92972323   -80361.16365940
  entropy T*S    EENTRO =        -0.00603464
  eigenvalues    EBANDS =       -34.88912379
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88444102 eV

  energy without entropy =      -10.87840638  energy(sigma->0) =      -10.88242947
  exchange ACFDT corr.  =        -0.00791222  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2367: real time      1.2421
    TRIAL :  cpu time     96.9112: real time     97.7283
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     98.9249: real time     99.7541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1498315E-04  (-0.1145452E-04)
 number of electron      12.0000000 magnetization      -0.0001070
 augmentation part       -0.0004597 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.73600150
  -exchange      EXHF   =        26.51720032
  -V(xc)+E(xc)   XCENC  =       -66.87897421
  PAW double counting   =     80440.83659297   -80360.07048794
  entropy T*S    EENTRO =        -0.00603439
  eigenvalues    EBANDS =       -34.88175206
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88445600 eV

  energy without entropy =      -10.87842162  energy(sigma->0) =      -10.88244454
  exchange ACFDT corr.  =        -0.00790876  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2362: real time      1.2415
    TRIAL :  cpu time     96.8827: real time     97.6994
    CORREC:  cpu time      0.0017: real time      0.0018
    EDDIAG:  cpu time     96.9864: real time     97.8022
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time    195.8827: real time    197.5274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9950832E-05  (-0.8048315E-05)
 number of electron      12.0000000 magnetization      -0.0001089
 augmentation part       -0.0004584 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.42556789
  -Hartree energ DENC   =      -514.72848104
  -exchange      EXHF   =        26.51715079
  -V(xc)+E(xc)   XCENC  =       -66.87898536
  PAW double counting   =     80439.62856073   -80358.86245783
  entropy T*S    EENTRO =        -0.00603445
  eigenvalues    EBANDS =       -34.88923865
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88446595 eV

  energy without entropy =      -10.87843150  energy(sigma->0) =      -10.88245447
  exchange ACFDT corr.  =        -0.00790754  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8590


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4841       2 -70.3810       3 -70.3752       4 -70.4718
 
 
 
 E-fermi :   2.6041     XC(G=0):  -4.7729     alpha+bet : -8.1680

 Fermi energy:         2.6041221346

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3980      1.00000
      2     -10.0043      1.00000
      3      -8.0640      1.00000
      4      -5.2008      1.00000
      5      -1.9166      1.00000
      6       2.0251      1.00016
      7       4.5140     -0.00000
      8       6.5173     -0.00000
      9       6.7232     -0.00000
     10      10.8406      0.00000
     11      10.8809      0.00000
     12      15.4883      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0280      1.00000
      2      -9.6323      1.00000
      3      -7.6890      1.00000
      4      -4.8162      1.00000
      5      -1.5379      1.00000
      6       2.4010      1.02693
      7       4.8314     -0.00000
      8       6.8250     -0.00000
      9       7.0230     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0280      1.00000
      2      -9.6323      1.00000
      3      -7.6890      1.00000
      4      -4.8162      1.00000
      5      -1.5379      1.00000
      6       2.4010      1.02693
      7       4.8314     -0.00000
      8       6.8250     -0.00000
      9       7.0230     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0280      1.00000
      2      -9.6323      1.00000
      3      -7.6890      1.00000
      4      -4.8162      1.00000
      5      -1.5379      1.00000
      6       2.4010      1.02693
      7       4.8314     -0.00000
      8       6.8250     -0.00000
      9       7.0230     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9177      1.00000
      2      -8.5157      1.00000
      3      -6.5643      1.00000
      4      -3.6688      1.00000
      5      -0.4147      1.00000
      6       3.4337     -0.00000
      7       5.6784     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5459      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9177      1.00000
      2      -8.5157      1.00000
      3      -6.5643      1.00000
      4      -3.6688      1.00000
      5      -0.4147      1.00000
      6       3.4337     -0.00000
      7       5.6784     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5459      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9177      1.00000
      2      -8.5157      1.00000
      3      -6.5643      1.00000
      4      -3.6688      1.00000
      5      -0.4147      1.00000
      6       3.4337     -0.00000
      7       5.6784     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5459      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6513      1.00000
      3      -4.6911      1.00000
      4      -1.7933      1.00000
      5       1.2104      1.00000
      6       2.1573      1.00343
      7       3.4793     -0.00000
      8       5.2120     -0.00000
      9       5.3957     -0.00000
     10       7.3922     -0.00000
     11       7.8875     -0.00000
     12      10.3239      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6513      1.00000
      3      -4.6911      1.00000
      4      -1.7933      1.00000
      5       1.2104      1.00000
      6       2.1573      1.00343
      7       3.4793     -0.00000
      8       5.2120     -0.00000
      9       5.3957     -0.00000
     10       7.3923     -0.00000
     11       7.8875     -0.00000
     12      10.2814      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6513      1.00000
      3      -4.6911      1.00000
      4      -1.7933      1.00000
      5       1.2104      1.00000
      6       2.1573      1.00343
      7       3.4793     -0.00000
      8       5.2120     -0.00000
      9       5.3957     -0.00000
     10       7.3922     -0.00000
     11       7.8875     -0.00000
     12      10.3341      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4613      1.00000
      2      -4.0406      1.00000
      3      -2.1474      1.00000
      4      -2.1235      1.00000
      5      -0.7146      1.00000
      6       0.8899      1.00000
      7       1.6269      1.00000
      8       4.0334     -0.00000
      9       4.2701     -0.00000
     10       7.0509     -0.00000
     11       7.5276     -0.00000
     12       9.7534      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4613      1.00000
      2      -4.0406      1.00000
      3      -2.1474      1.00000
      4      -2.1235      1.00000
      5      -0.7146      1.00000
      6       0.8899      1.00000
      7       1.6269      1.00000
      8       4.0334     -0.00000
      9       4.2701     -0.00000
     10       7.0509     -0.00000
     11       7.5276     -0.00000
     12       9.7534      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4613      1.00000
      2      -4.0406      1.00000
      3      -2.1474      1.00000
      4      -2.1235      1.00000
      5      -0.7146      1.00000
      6       0.8899      1.00000
      7       1.6269      1.00000
      8       4.0334     -0.00000
      9       4.2701     -0.00000
     10       7.0509     -0.00000
     11       7.5276     -0.00000
     12       9.7534      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8881      1.00000
      3      -6.9393      1.00000
      4      -4.0504      1.00000
      5      -0.7864      1.00000
      6       3.1116     -0.00099
      7       5.4456     -0.00000
      8       7.3950     -0.00000
      9       7.5508     -0.00000
     10       9.2755      0.00000
     11       9.2818      0.00000
     12      10.2819      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8881      1.00000
      3      -6.9393      1.00000
      4      -4.0504      1.00000
      5      -0.7864      1.00000
      6       3.1116     -0.00099
      7       5.4456     -0.00000
      8       7.3950     -0.00000
      9       7.5508     -0.00000
     10       9.2755      0.00000
     11       9.2818      0.00000
     12      10.2826      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8881      1.00000
      3      -6.9393      1.00000
      4      -4.0504      1.00000
      5      -0.7864      1.00000
      6       3.1116     -0.00099
      7       5.4456     -0.00000
      8       7.3950     -0.00000
      9       7.5508     -0.00000
     10       9.2755      0.00000
     11       9.2818      0.00000
     12      10.2819      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4404      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6966     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4404      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6966     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4404      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6966     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4404      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6966     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4404      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6966     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4404      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6966     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1580      1.00000
      3      -3.2044      1.00000
      4      -0.4973      1.00000
      5       0.2128      1.00000
      6       1.6560      1.00000
      7       3.0296     -0.00522
      8       3.5811     -0.00000
      9       5.8333     -0.00000
     10       6.4427     -0.00000
     11       6.9463     -0.00000
     12       8.0672      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1580      1.00000
      3      -3.2044      1.00000
      4      -0.4973      1.00000
      5       0.2128      1.00000
      6       1.6560      1.00000
      7       3.0296     -0.00522
      8       3.5811     -0.00000
      9       5.8333     -0.00000
     10       6.4427     -0.00000
     11       6.9463     -0.00000
     12       8.0672      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1580      1.00000
      3      -3.2044      1.00000
      4      -0.4973      1.00000
      5       0.2128      1.00000
      6       1.6560      1.00000
      7       3.0296     -0.00522
      8       3.5811     -0.00000
      9       5.8333     -0.00000
     10       6.4427     -0.00000
     11       6.9463     -0.00000
     12       8.0672      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1580      1.00000
      3      -3.2044      1.00000
      4      -0.4973      1.00000
      5       0.2128      1.00000
      6       1.6560      1.00000
      7       3.0296     -0.00522
      8       3.5811     -0.00000
      9       5.8333     -0.00000
     10       6.4427     -0.00000
     11       6.9463     -0.00000
     12       8.0672      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1580      1.00000
      3      -3.2044      1.00000
      4      -0.4973      1.00000
      5       0.2128      1.00000
      6       1.6560      1.00000
      7       3.0296     -0.00522
      8       3.5811     -0.00000
      9       5.8333     -0.00000
     10       6.4427     -0.00000
     11       6.9463     -0.00000
     12       8.0672      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1580      1.00000
      3      -3.2044      1.00000
      4      -0.4973      1.00000
      5       0.2128      1.00000
      6       1.6560      1.00000
      7       3.0296     -0.00522
      8       3.5811     -0.00000
      9       5.8333     -0.00000
     10       6.4427     -0.00000
     11       6.9463     -0.00000
     12       8.0672      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6215      1.00000
      2      -3.5820      1.00000
      3      -2.2298      1.00000
      4      -2.1911      1.00000
      5      -0.5802      1.00000
      6       0.2945      1.00000
      7       2.6565      0.28880
      8       2.9977     -0.00898
      9       5.3595     -0.00000
     10       5.9402     -0.00000
     11       6.3310     -0.00000
     12       7.5886     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6215      1.00000
      2      -3.5820      1.00000
      3      -2.2298      1.00000
      4      -2.1911      1.00000
      5      -0.5802      1.00000
      6       0.2945      1.00000
      7       2.6565      0.28881
      8       2.9977     -0.00898
      9       5.3595     -0.00000
     10       5.9402     -0.00000
     11       6.3310     -0.00000
     12       7.5886     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6215      1.00000
      2      -3.5820      1.00000
      3      -2.2298      1.00000
      4      -2.1911      1.00000
      5      -0.5802      1.00000
      6       0.2945      1.00000
      7       2.6565      0.28880
      8       2.9977     -0.00898
      9       5.3595     -0.00000
     10       5.9402     -0.00000
     11       6.3310     -0.00000
     12       7.5886     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5317      1.00000
      3      -3.5747      1.00000
      4      -0.7065      1.00000
      5       2.1224      1.00170
      6       3.0149     -0.00682
      7       3.3527     -0.00000
      8       4.4415     -0.00000
      9       4.4704     -0.00000
     10       5.8850     -0.00000
     11       6.5841     -0.00000
     12       6.7189     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5317      1.00000
      3      -3.5747      1.00000
      4      -0.7065      1.00000
      5       2.1224      1.00170
      6       3.0149     -0.00682
      7       3.3527     -0.00000
      8       4.4415     -0.00000
      9       4.4704     -0.00000
     10       5.8850     -0.00000
     11       6.5841     -0.00000
     12       6.7189     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5317      1.00000
      3      -3.5747      1.00000
      4      -0.7065      1.00000
      5       2.1224      1.00170
      6       3.0149     -0.00682
      7       3.3527     -0.00000
      8       4.4415     -0.00000
      9       4.4704     -0.00000
     10       5.8850     -0.00000
     11       6.5841     -0.00000
     12       6.7189     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9259      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3686      1.00000
      6       1.7452      1.00000
      7       2.2466      1.01481
      8       2.6035      0.50482
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9551     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9259      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3686      1.00000
      6       1.7452      1.00000
      7       2.2466      1.01481
      8       2.6035      0.50483
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9551     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9259      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3686      1.00000
      6       1.7452      1.00000
      7       2.2466      1.01481
      8       2.6035      0.50482
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9551     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9259      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3686      1.00000
      6       1.7452      1.00000
      7       2.2466      1.01481
      8       2.6035      0.50482
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9551     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9259      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3686      1.00000
      6       1.7452      1.00000
      7       2.2466      1.01481
      8       2.6035      0.50482
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9551     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9259      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3686      1.00000
      6       1.7452      1.00000
      7       2.2466      1.01481
      8       2.6035      0.50483
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9551     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4561      1.00000
      2      -1.3585      1.00000
      3      -1.3583      1.00000
      4      -0.0826      1.00000
      5      -0.0723      1.00000
      6       0.0031      1.00000
      7       1.6216      1.00000
      8       1.6270      1.00000
      9       3.1109     -0.00100
     10       4.9036     -0.00000
     11       5.2871     -0.00000
     12       5.2977     -0.00000
 Fermi energy:         2.6041221346

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3981      1.00000
      2     -10.0044      1.00000
      3      -8.0640      1.00000
      4      -5.2008      1.00000
      5      -1.9167      1.00000
      6       2.0250      1.00016
      7       4.5140     -0.00000
      8       6.5173     -0.00000
      9       6.7232     -0.00000
     10      10.8406      0.00000
     11      10.8809      0.00000
     12      15.5276      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0281      1.00000
      2      -9.6324      1.00000
      3      -7.6891      1.00000
      4      -4.8163      1.00000
      5      -1.5379      1.00000
      6       2.4010      1.02694
      7       4.8313     -0.00000
      8       6.8250     -0.00000
      9       7.0230     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0281      1.00000
      2      -9.6324      1.00000
      3      -7.6891      1.00000
      4      -4.8163      1.00000
      5      -1.5379      1.00000
      6       2.4010      1.02694
      7       4.8313     -0.00000
      8       6.8250     -0.00000
      9       7.0230     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0281      1.00000
      2      -9.6324      1.00000
      3      -7.6891      1.00000
      4      -4.8163      1.00000
      5      -1.5379      1.00000
      6       2.4010      1.02694
      7       4.8313     -0.00000
      8       6.8250     -0.00000
      9       7.0230     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9177      1.00000
      2      -8.5158      1.00000
      3      -6.5644      1.00000
      4      -3.6689      1.00000
      5      -0.4148      1.00000
      6       3.4336     -0.00000
      7       5.6784     -0.00000
      8       6.6111     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5458      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9177      1.00000
      2      -8.5158      1.00000
      3      -6.5644      1.00000
      4      -3.6689      1.00000
      5      -0.4148      1.00000
      6       3.4336     -0.00000
      7       5.6784     -0.00000
      8       6.6111     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5458      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9177      1.00000
      2      -8.5158      1.00000
      3      -6.5644      1.00000
      4      -3.6689      1.00000
      5      -0.4148      1.00000
      6       3.4336     -0.00000
      7       5.6784     -0.00000
      8       6.6111     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5458      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6513      1.00000
      3      -4.6912      1.00000
      4      -1.7934      1.00000
      5       1.2103      1.00000
      6       2.1573      1.00342
      7       3.4793     -0.00000
      8       5.2119     -0.00000
      9       5.3957     -0.00000
     10       7.3922     -0.00000
     11       7.8874     -0.00000
     12       9.9504      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6513      1.00000
      3      -4.6912      1.00000
      4      -1.7934      1.00000
      5       1.2103      1.00000
      6       2.1573      1.00342
      7       3.4793     -0.00000
      8       5.2119     -0.00000
      9       5.3957     -0.00000
     10       7.3922     -0.00000
     11       7.8874     -0.00000
     12       9.8897      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0643      1.00000
      2      -6.6513      1.00000
      3      -4.6912      1.00000
      4      -1.7934      1.00000
      5       1.2103      1.00000
      6       2.1573      1.00342
      7       3.4793     -0.00000
      8       5.2119     -0.00000
      9       5.3957     -0.00000
     10       7.3922     -0.00000
     11       7.8874     -0.00000
     12      10.2383      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4613      1.00000
      2      -4.0407      1.00000
      3      -2.1474      1.00000
      4      -2.1236      1.00000
      5      -0.7146      1.00000
      6       0.8898      1.00000
      7       1.6268      1.00000
      8       4.0333     -0.00000
      9       4.2700     -0.00000
     10       7.0508     -0.00000
     11       7.5275     -0.00000
     12       9.7534      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4613      1.00000
      2      -4.0407      1.00000
      3      -2.1474      1.00000
      4      -2.1236      1.00000
      5      -0.7146      1.00000
      6       0.8898      1.00000
      7       1.6268      1.00000
      8       4.0333     -0.00000
      9       4.2700     -0.00000
     10       7.0508     -0.00000
     11       7.5275     -0.00000
     12       9.7534      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4613      1.00000
      2      -4.0407      1.00000
      3      -2.1474      1.00000
      4      -2.1236      1.00000
      5      -0.7146      1.00000
      6       0.8898      1.00000
      7       1.6268      1.00000
      8       4.0333     -0.00000
      9       4.2700     -0.00000
     10       7.0508     -0.00000
     11       7.5275     -0.00000
     12       9.7534      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8881      1.00000
      3      -6.9394      1.00000
      4      -4.0505      1.00000
      5      -0.7864      1.00000
      6       3.1116     -0.00099
      7       5.4456     -0.00000
      8       7.3950     -0.00000
      9       7.5507     -0.00000
     10       9.2755      0.00000
     11       9.2817      0.00000
     12      10.2829      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8881      1.00000
      3      -6.9394      1.00000
      4      -4.0505      1.00000
      5      -0.7864      1.00000
      6       3.1116     -0.00099
      7       5.4456     -0.00000
      8       7.3950     -0.00000
      9       7.5507     -0.00000
     10       9.2755      0.00000
     11       9.2817      0.00000
     12      10.2835      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8881      1.00000
      3      -6.9394      1.00000
      4      -4.0505      1.00000
      5      -0.7864      1.00000
      6       3.1116     -0.00099
      7       5.4456     -0.00000
      8       7.3950     -0.00000
      9       7.5507     -0.00000
     10       9.2755      0.00000
     11       9.2817      0.00000
     12      10.2809      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4405      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0112     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6965     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4405      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0112     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6965     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4405      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0112     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6965     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4405      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0112     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6965     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4405      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0112     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6965     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3978      1.00000
      3      -5.4405      1.00000
      4      -2.5343      1.00000
      5       0.6744      1.00000
      6       4.0112     -0.00000
      7       4.9061     -0.00000
      8       5.9085     -0.00000
      9       6.6965     -0.00000
     10       7.4788     -0.00000
     11       7.6139     -0.00000
     12       8.7763      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5782      1.00000
      2      -5.1581      1.00000
      3      -3.2045      1.00000
      4      -0.4973      1.00000
      5       0.2127      1.00000
      6       1.6560      1.00000
      7       3.0295     -0.00522
      8       3.5811     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0672      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5782      1.00000
      2      -5.1581      1.00000
      3      -3.2045      1.00000
      4      -0.4973      1.00000
      5       0.2127      1.00000
      6       1.6560      1.00000
      7       3.0295     -0.00522
      8       3.5811     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0672      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5782      1.00000
      2      -5.1581      1.00000
      3      -3.2045      1.00000
      4      -0.4973      1.00000
      5       0.2127      1.00000
      6       1.6560      1.00000
      7       3.0295     -0.00522
      8       3.5811     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0672      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5782      1.00000
      2      -5.1581      1.00000
      3      -3.2045      1.00000
      4      -0.4973      1.00000
      5       0.2127      1.00000
      6       1.6560      1.00000
      7       3.0295     -0.00522
      8       3.5811     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0672      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5782      1.00000
      2      -5.1581      1.00000
      3      -3.2045      1.00000
      4      -0.4973      1.00000
      5       0.2127      1.00000
      6       1.6560      1.00000
      7       3.0295     -0.00522
      8       3.5811     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0672      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5782      1.00000
      2      -5.1581      1.00000
      3      -3.2045      1.00000
      4      -0.4973      1.00000
      5       0.2127      1.00000
      6       1.6560      1.00000
      7       3.0295     -0.00522
      8       3.5811     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0672      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5821      1.00000
      3      -2.2299      1.00000
      4      -2.1912      1.00000
      5      -0.5803      1.00000
      6       0.2945      1.00000
      7       2.6563      0.28937
      8       2.9977     -0.00898
      9       5.3594     -0.00000
     10       5.9402     -0.00000
     11       6.3310     -0.00000
     12       7.5886     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5821      1.00000
      3      -2.2299      1.00000
      4      -2.1912      1.00000
      5      -0.5803      1.00000
      6       0.2945      1.00000
      7       2.6563      0.28938
      8       2.9977     -0.00898
      9       5.3594     -0.00000
     10       5.9402     -0.00000
     11       6.3310     -0.00000
     12       7.5886     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5821      1.00000
      3      -2.2299      1.00000
      4      -2.1912      1.00000
      5      -0.5803      1.00000
      6       0.2945      1.00000
      7       2.6563      0.28937
      8       2.9977     -0.00898
      9       5.3594     -0.00000
     10       5.9402     -0.00000
     11       6.3310     -0.00000
     12       7.5886     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5318      1.00000
      3      -3.5748      1.00000
      4      -0.7066      1.00000
      5       2.1223      1.00170
      6       3.0149     -0.00683
      7       3.3526     -0.00000
      8       4.4414     -0.00000
      9       4.4704     -0.00000
     10       5.8850     -0.00000
     11       6.5841     -0.00000
     12       6.7188     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5318      1.00000
      3      -3.5748      1.00000
      4      -0.7066      1.00000
      5       2.1223      1.00170
      6       3.0149     -0.00682
      7       3.3526     -0.00000
      8       4.4414     -0.00000
      9       4.4704     -0.00000
     10       5.8850     -0.00000
     11       6.5841     -0.00000
     12       6.7188     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5318      1.00000
      3      -3.5748      1.00000
      4      -0.7066      1.00000
      5       2.1223      1.00170
      6       3.0149     -0.00682
      7       3.3526     -0.00000
      8       4.4414     -0.00000
      9       4.4704     -0.00000
     10       5.8850     -0.00000
     11       6.5841     -0.00000
     12       6.7188     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9260      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3685      1.00000
      6       1.7451      1.00000
      7       2.2465      1.01480
      8       2.6034      0.50529
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9550     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9260      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3685      1.00000
      6       1.7451      1.00000
      7       2.2465      1.01480
      8       2.6034      0.50529
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9550     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9260      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3685      1.00000
      6       1.7451      1.00000
      7       2.2465      1.01480
      8       2.6034      0.50529
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9550     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9260      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3685      1.00000
      6       1.7451      1.00000
      7       2.2465      1.01480
      8       2.6034      0.50529
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9550     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9260      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3685      1.00000
      6       1.7451      1.00000
      7       2.2465      1.01480
      8       2.6034      0.50530
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9550     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9260      1.00000
      3      -1.0572      1.00000
      4      -1.0321      1.00000
      5       0.3685      1.00000
      6       1.7451      1.00000
      7       2.2465      1.01480
      8       2.6034      0.50529
      9       3.9093     -0.00000
     10       5.1528     -0.00000
     11       5.4007     -0.00000
     12       5.9550     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4562      1.00000
      2      -1.3586      1.00000
      3      -1.3583      1.00000
      4      -0.0826      1.00000
      5      -0.0723      1.00000
      6       0.0030      1.00000
      7       1.6215      1.00000
      8       1.6269      1.00000
      9       3.1108     -0.00100
     10       4.9035     -0.00000
     11       5.2870     -0.00000
     12       5.2977     -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
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.559  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.559  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.606 -61.749  -0.000  -0.029   0.000   0.000  -0.031  -0.000
-61.749  32.982   0.000   0.007  -0.000  -0.000   0.018   0.000
 -0.000   0.000   2.122   0.000  -0.000  -0.329  -0.000   0.000
 -0.029   0.007   0.000   1.647  -0.000  -0.000  -0.253   0.000
  0.000  -0.000  -0.000  -0.000   2.122   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.031   0.018  -0.000  -0.253   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.002   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      0.0014: real time      0.0014
    FORHF :  cpu time     79.4892: real time     80.0704
    FORNL :  cpu time      0.3288: real time      0.3336
    FORCOR:  cpu time      1.8767: real time      1.8896
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.491E-06 0.945E-06 0.157E+03   0.457E-13 0.298E-13 -.155E+03   -.876E-06 -.495E-06 -.126E+01
   0.266E-05 -.354E-05 0.538E+02   -.151E-12 -.926E-13 -.535E+02   -.276E-05 0.396E-05 -.314E+00
   -.172E-05 -.531E-07 -.535E+02   0.150E-12 0.912E-13 0.532E+02   0.178E-05 -.111E-06 0.256E+00
   -.505E-07 -.287E-06 -.157E+03   -.435E-13 -.236E-13 0.156E+03   -.362E-07 0.805E-07 0.134E+01
 -----------------------------------------------------------------------------------------------
   0.158E-05 -.304E-05 -.571E-02   0.721E-15 0.484E-14 0.000E+00   -.189E-05 0.343E-05 0.162E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.041282
      1.42873      0.82488      2.36042        -0.000001     -0.000000     -0.013179
      2.85746      1.64976      4.63336         0.000001      0.000000     -0.014988
      0.00000      0.00000      6.98221         0.000000     -0.000000     -0.013115
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.011969


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88446595 eV

  energy  without entropy=      -10.87843150  energy(sigma->0) =      -10.88245447
 
 d Force = 0.1729681E-03[ 0.130E-03, 0.216E-03]  d Energy = 0.2176067E-03-0.446E-04
 d Force =-0.1279802E+01[-0.128E+01,-0.128E+01]  d Ewald  =-0.1279802E+01 0.550E-07


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


    POTLOK:  cpu time      1.8792: real time      1.8901


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.275E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.5908
 eigenvalue spectrum of G is  5.5908


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


    WAVPRE:  cpu time      1.0925: real time      1.1449
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0332: real time      0.0334
    POTLOK:  cpu time      1.8799: real time      1.8912
    EDDIAG:  cpu time     96.6491: real time     97.4686
    CHARGE:  cpu time      0.1314: real time      0.1328
 writing wavefunctions
     LOOP+:  cpu time   1271.0211: real time   1281.8571


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


    POTLOK:  cpu time      0.6445: real time      0.6499
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time     96.9672: real time     97.7780
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     98.9860: real time     99.8097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7588329E-05  (-0.2516786E-04)
 number of electron      12.0000000 magnetization      -0.0001222
 augmentation part       -0.0004575 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.37842631
  -Hartree energ DENC   =      -514.71500030
  -exchange      EXHF   =        26.51720087
  -V(xc)+E(xc)   XCENC  =       -66.87896202
  PAW double counting   =     80437.11268051   -80356.34653347
  entropy T*S    EENTRO =        -0.00603188
  eigenvalues    EBANDS =       -34.85567639
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88446359 eV

  energy without entropy =      -10.87843171  energy(sigma->0) =      -10.88245296
  exchange ACFDT corr.  =        -0.00789906  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2371: real time      1.2430
    TRIAL :  cpu time     97.0197: real time     97.8266
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.7291: real time     97.5404
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time    195.7629: real time    197.3935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8691102E-05  (-0.8956263E-05)
 number of electron      12.0000000 magnetization      -0.0001238
 augmentation part       -0.0004565 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.37842631
  -Hartree energ DENC   =      -514.68407731
  -exchange      EXHF   =        26.51689943
  -V(xc)+E(xc)   XCENC  =       -66.87901972
  PAW double counting   =     80436.84453557   -80356.07837346
  entropy T*S    EENTRO =        -0.00603162
  eigenvalues    EBANDS =       -34.88638983
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88447228 eV

  energy without entropy =      -10.87844066  energy(sigma->0) =      -10.88246174
  exchange ACFDT corr.  =        -0.00790140  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0965


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4684       2 -70.3755       3 -70.3823       4 -70.4852
 
 
 
 E-fermi :   2.6045     XC(G=0):  -4.7729     alpha+bet : -8.1680

 Fermi energy:         2.6044882706

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3979      1.00000
      2     -10.0040      1.00000
      3      -8.0633      1.00000
      4      -5.2008      1.00000
      5      -1.9165      1.00000
      6       2.0249      1.00016
      7       4.5138     -0.00000
      8       6.5171     -0.00000
      9       6.7231     -0.00000
     10      10.8404      0.00000
     11      10.8809      0.00000
     12      15.4883      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6320      1.00000
      3      -7.6883      1.00000
      4      -4.8163      1.00000
      5      -1.5378      1.00000
      6       2.4009      1.02695
      7       4.8311     -0.00000
      8       6.8247     -0.00000
      9       7.0228     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6320      1.00000
      3      -7.6883      1.00000
      4      -4.8163      1.00000
      5      -1.5378      1.00000
      6       2.4009      1.02695
      7       4.8311     -0.00000
      8       6.8247     -0.00000
      9       7.0228     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6320      1.00000
      3      -7.6883      1.00000
      4      -4.8163      1.00000
      5      -1.5378      1.00000
      6       2.4009      1.02695
      7       4.8311     -0.00000
      8       6.8247     -0.00000
      9       7.0228     -0.00000
     10      10.9101      0.00000
     11      11.1398      0.00000
     12      11.5665      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5154      1.00000
      3      -6.5637      1.00000
      4      -3.6688      1.00000
      5      -0.4146      1.00000
      6       3.4335     -0.00000
      7       5.6783     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5465      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5154      1.00000
      3      -6.5637      1.00000
      4      -3.6688      1.00000
      5      -0.4146      1.00000
      6       3.4335     -0.00000
      7       5.6783     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5465      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5154      1.00000
      3      -6.5637      1.00000
      4      -3.6688      1.00000
      5      -0.4146      1.00000
      6       3.4335     -0.00000
      7       5.6783     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5465      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6510      1.00000
      3      -4.6904      1.00000
      4      -1.7933      1.00000
      5       1.2104      1.00000
      6       2.1575      1.00346
      7       3.4796     -0.00000
      8       5.2125     -0.00000
      9       5.3957     -0.00000
     10       7.3920     -0.00000
     11       7.8874     -0.00000
     12      10.3205      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6510      1.00000
      3      -4.6904      1.00000
      4      -1.7933      1.00000
      5       1.2104      1.00000
      6       2.1575      1.00346
      7       3.4796     -0.00000
      8       5.2125     -0.00000
      9       5.3957     -0.00000
     10       7.3920     -0.00000
     11       7.8874     -0.00000
     12      10.2728      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6510      1.00000
      3      -4.6904      1.00000
      4      -1.7933      1.00000
      5       1.2104      1.00000
      6       2.1575      1.00346
      7       3.4796     -0.00000
      8       5.2125     -0.00000
      9       5.3957     -0.00000
     10       7.3920     -0.00000
     11       7.8874     -0.00000
     12      10.3322      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4612      1.00000
      2      -4.0403      1.00000
      3      -2.1474      1.00000
      4      -2.1227      1.00000
      5      -0.7143      1.00000
      6       0.8901      1.00000
      7       1.6274      1.00000
      8       4.0336     -0.00000
      9       4.2700     -0.00000
     10       7.0509     -0.00000
     11       7.5275     -0.00000
     12       9.7535      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4612      1.00000
      2      -4.0403      1.00000
      3      -2.1474      1.00000
      4      -2.1227      1.00000
      5      -0.7143      1.00000
      6       0.8901      1.00000
      7       1.6274      1.00000
      8       4.0336     -0.00000
      9       4.2700     -0.00000
     10       7.0509     -0.00000
     11       7.5275     -0.00000
     12       9.7535      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4612      1.00000
      2      -4.0403      1.00000
      3      -2.1474      1.00000
      4      -2.1227      1.00000
      5      -0.7143      1.00000
      6       0.8901      1.00000
      7       1.6274      1.00000
      8       4.0336     -0.00000
      9       4.2700     -0.00000
     10       7.0509     -0.00000
     11       7.5275     -0.00000
     12       9.7535      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2878      1.00000
      2      -8.8878      1.00000
      3      -6.9387      1.00000
      4      -4.0505      1.00000
      5      -0.7863      1.00000
      6       3.1115     -0.00099
      7       5.4454     -0.00000
      8       7.3949     -0.00000
      9       7.5506     -0.00000
     10       9.2749      0.00000
     11       9.2825      0.00000
     12      10.2822      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2878      1.00000
      2      -8.8878      1.00000
      3      -6.9387      1.00000
      4      -4.0505      1.00000
      5      -0.7863      1.00000
      6       3.1115     -0.00099
      7       5.4454     -0.00000
      8       7.3949     -0.00000
      9       7.5506     -0.00000
     10       9.2749      0.00000
     11       9.2825      0.00000
     12      10.2835      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2878      1.00000
      2      -8.8878      1.00000
      3      -6.9387      1.00000
      4      -4.0505      1.00000
      5      -0.7863      1.00000
      6       3.1115     -0.00099
      7       5.4454     -0.00000
      8       7.3949     -0.00000
      9       7.5506     -0.00000
     10       9.2749      0.00000
     11       9.2825      0.00000
     12      10.2822      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3975      1.00000
      3      -5.4397      1.00000
      4      -2.5343      1.00000
      5       0.6745      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9088     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6143     -0.00000
     12       8.7763      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3975      1.00000
      3      -5.4397      1.00000
      4      -2.5343      1.00000
      5       0.6745      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9088     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6143     -0.00000
     12       8.7763      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3975      1.00000
      3      -5.4397      1.00000
      4      -2.5343      1.00000
      5       0.6745      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9088     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6143     -0.00000
     12       8.7763      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3975      1.00000
      3      -5.4397      1.00000
      4      -2.5343      1.00000
      5       0.6745      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9088     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6143     -0.00000
     12       8.7763      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3975      1.00000
      3      -5.4397      1.00000
      4      -2.5343      1.00000
      5       0.6745      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9088     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6143     -0.00000
     12       8.7763      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3975      1.00000
      3      -5.4397      1.00000
      4      -2.5343      1.00000
      5       0.6745      1.00000
      6       4.0113     -0.00000
      7       4.9061     -0.00000
      8       5.9088     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6143     -0.00000
     12       8.7763      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1577      1.00000
      3      -3.2038      1.00000
      4      -0.4973      1.00000
      5       0.2129      1.00000
      6       1.6564      1.00000
      7       3.0297     -0.00523
      8       3.5817     -0.00000
      9       5.8333     -0.00000
     10       6.4426     -0.00000
     11       6.9463     -0.00000
     12       8.0674      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1577      1.00000
      3      -3.2038      1.00000
      4      -0.4973      1.00000
      5       0.2129      1.00000
      6       1.6564      1.00000
      7       3.0297     -0.00523
      8       3.5817     -0.00000
      9       5.8333     -0.00000
     10       6.4426     -0.00000
     11       6.9463     -0.00000
     12       8.0674      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1577      1.00000
      3      -3.2038      1.00000
      4      -0.4973      1.00000
      5       0.2129      1.00000
      6       1.6564      1.00000
      7       3.0297     -0.00523
      8       3.5817     -0.00000
      9       5.8333     -0.00000
     10       6.4426     -0.00000
     11       6.9463     -0.00000
     12       8.0674      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1577      1.00000
      3      -3.2038      1.00000
      4      -0.4973      1.00000
      5       0.2129      1.00000
      6       1.6564      1.00000
      7       3.0297     -0.00523
      8       3.5817     -0.00000
      9       5.8333     -0.00000
     10       6.4426     -0.00000
     11       6.9463     -0.00000
     12       8.0674      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1577      1.00000
      3      -3.2038      1.00000
      4      -0.4973      1.00000
      5       0.2129      1.00000
      6       1.6564      1.00000
      7       3.0297     -0.00523
      8       3.5817     -0.00000
      9       5.8333     -0.00000
     10       6.4426     -0.00000
     11       6.9463     -0.00000
     12       8.0674      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1577      1.00000
      3      -3.2038      1.00000
      4      -0.4973      1.00000
      5       0.2129      1.00000
      6       1.6564      1.00000
      7       3.0297     -0.00523
      8       3.5817     -0.00000
      9       5.8333     -0.00000
     10       6.4426     -0.00000
     11       6.9463     -0.00000
     12       8.0674      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6215      1.00000
      2      -3.5819      1.00000
      3      -2.2300      1.00000
      4      -2.1903      1.00000
      5      -0.5795      1.00000
      6       0.2952      1.00000
      7       2.6565      0.28869
      8       2.9976     -0.00895
      9       5.3596     -0.00000
     10       5.9403     -0.00000
     11       6.3312     -0.00000
     12       7.5889     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6215      1.00000
      2      -3.5819      1.00000
      3      -2.2300      1.00000
      4      -2.1903      1.00000
      5      -0.5795      1.00000
      6       0.2952      1.00000
      7       2.6565      0.28869
      8       2.9976     -0.00895
      9       5.3596     -0.00000
     10       5.9403     -0.00000
     11       6.3312     -0.00000
     12       7.5889     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6215      1.00000
      2      -3.5819      1.00000
      3      -2.2300      1.00000
      4      -2.1903      1.00000
      5      -0.5795      1.00000
      6       0.2952      1.00000
      7       2.6565      0.28869
      8       2.9976     -0.00895
      9       5.3596     -0.00000
     10       5.9403     -0.00000
     11       6.3312     -0.00000
     12       7.5889     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9504      1.00000
      2      -5.5314      1.00000
      3      -3.5741      1.00000
      4      -0.7065      1.00000
      5       2.1224      1.00170
      6       3.0152     -0.00675
      7       3.3528     -0.00000
      8       4.4414     -0.00000
      9       4.4711     -0.00000
     10       5.8857     -0.00000
     11       6.5839     -0.00000
     12       6.7195     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9504      1.00000
      2      -5.5314      1.00000
      3      -3.5741      1.00000
      4      -0.7065      1.00000
      5       2.1224      1.00170
      6       3.0152     -0.00675
      7       3.3528     -0.00000
      8       4.4414     -0.00000
      9       4.4711     -0.00000
     10       5.8857     -0.00000
     11       6.5839     -0.00000
     12       6.7195     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9504      1.00000
      2      -5.5314      1.00000
      3      -3.5741      1.00000
      4      -0.7065      1.00000
      5       2.1224      1.00170
      6       3.0152     -0.00675
      7       3.3528     -0.00000
      8       4.4414     -0.00000
      9       4.4711     -0.00000
     10       5.8857     -0.00000
     11       6.5839     -0.00000
     12       6.7195     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3459      1.00000
      2      -2.9256      1.00000
      3      -1.0570      1.00000
      4      -1.0315      1.00000
      5       0.3689      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01483
      8       2.6039      0.50475
      9       3.9096     -0.00000
     10       5.1530     -0.00000
     11       5.4009     -0.00000
     12       5.9555     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3459      1.00000
      2      -2.9256      1.00000
      3      -1.0570      1.00000
      4      -1.0315      1.00000
      5       0.3689      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01483
      8       2.6039      0.50475
      9       3.9096     -0.00000
     10       5.1530     -0.00000
     11       5.4009     -0.00000
     12       5.9555     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3459      1.00000
      2      -2.9256      1.00000
      3      -1.0570      1.00000
      4      -1.0315      1.00000
      5       0.3689      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01483
      8       2.6039      0.50474
      9       3.9096     -0.00000
     10       5.1530     -0.00000
     11       5.4009     -0.00000
     12       5.9555     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3459      1.00000
      2      -2.9256      1.00000
      3      -1.0570      1.00000
      4      -1.0315      1.00000
      5       0.3689      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01483
      8       2.6039      0.50475
      9       3.9096     -0.00000
     10       5.1530     -0.00000
     11       5.4009     -0.00000
     12       5.9555     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3459      1.00000
      2      -2.9256      1.00000
      3      -1.0570      1.00000
      4      -1.0315      1.00000
      5       0.3689      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01483
      8       2.6039      0.50475
      9       3.9096     -0.00000
     10       5.1530     -0.00000
     11       5.4009     -0.00000
     12       5.9555     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3459      1.00000
      2      -2.9256      1.00000
      3      -1.0570      1.00000
      4      -1.0315      1.00000
      5       0.3689      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01483
      8       2.6039      0.50475
      9       3.9096     -0.00000
     10       5.1530     -0.00000
     11       5.4009     -0.00000
     12       5.9555     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4562      1.00000
      2      -1.3591      1.00000
      3      -1.3574      1.00000
      4      -0.0866      1.00000
      5      -0.0673      1.00000
      6       0.0031      1.00000
      7       1.6207      1.00000
      8       1.6293      1.00000
      9       3.1116     -0.00100
     10       4.9037     -0.00000
     11       5.2902     -0.00000
     12       5.2943     -0.00000
 Fermi energy:         2.6044882706

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3980      1.00000
      2     -10.0041      1.00000
      3      -8.0634      1.00000
      4      -5.2009      1.00000
      5      -1.9166      1.00000
      6       2.0249      1.00016
      7       4.5137     -0.00000
      8       6.5170     -0.00000
      9       6.7230     -0.00000
     10      10.8403      0.00000
     11      10.8808      0.00000
     12      15.5284      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0280      1.00000
      2      -9.6321      1.00000
      3      -7.6884      1.00000
      4      -4.8164      1.00000
      5      -1.5379      1.00000
      6       2.4008      1.02697
      7       4.8311     -0.00000
      8       6.8247     -0.00000
      9       7.0228     -0.00000
     10      10.9101      0.00000
     11      11.1397      0.00000
     12      11.5664      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0280      1.00000
      2      -9.6321      1.00000
      3      -7.6884      1.00000
      4      -4.8164      1.00000
      5      -1.5379      1.00000
      6       2.4008      1.02697
      7       4.8311     -0.00000
      8       6.8247     -0.00000
      9       7.0228     -0.00000
     10      10.9101      0.00000
     11      11.1397      0.00000
     12      11.5664      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0280      1.00000
      2      -9.6321      1.00000
      3      -7.6884      1.00000
      4      -4.8164      1.00000
      5      -1.5379      1.00000
      6       2.4008      1.02697
      7       4.8311     -0.00000
      8       6.8247     -0.00000
      9       7.0228     -0.00000
     10      10.9101      0.00000
     11      11.1397      0.00000
     12      11.5664      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5155      1.00000
      3      -6.5637      1.00000
      4      -3.6689      1.00000
      5      -0.4147      1.00000
      6       3.4335     -0.00000
      7       5.6782     -0.00000
      8       6.6112     -0.00000
      9       7.7368     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5465      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5155      1.00000
      3      -6.5637      1.00000
      4      -3.6689      1.00000
      5      -0.4147      1.00000
      6       3.4335     -0.00000
      7       5.6782     -0.00000
      8       6.6112     -0.00000
      9       7.7368     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5465      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5155      1.00000
      3      -6.5637      1.00000
      4      -3.6689      1.00000
      5      -0.4147      1.00000
      6       3.4335     -0.00000
      7       5.6782     -0.00000
      8       6.6112     -0.00000
      9       7.7368     -0.00000
     10       7.8921     -0.00000
     11       8.1147      0.00000
     12       9.5465      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6510      1.00000
      3      -4.6905      1.00000
      4      -1.7934      1.00000
      5       1.2104      1.00000
      6       2.1574      1.00346
      7       3.4795     -0.00000
      8       5.2124     -0.00000
      9       5.3957     -0.00000
     10       7.3920     -0.00000
     11       7.8873     -0.00000
     12       9.9209      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6510      1.00000
      3      -4.6905      1.00000
      4      -1.7934      1.00000
      5       1.2104      1.00000
      6       2.1574      1.00346
      7       3.4795     -0.00000
      8       5.2124     -0.00000
      9       5.3957     -0.00000
     10       7.3920     -0.00000
     11       7.8873     -0.00000
     12       9.8598      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6510      1.00000
      3      -4.6905      1.00000
      4      -1.7934      1.00000
      5       1.2104      1.00000
      6       2.1574      1.00346
      7       3.4795     -0.00000
      8       5.2124     -0.00000
      9       5.3957     -0.00000
     10       7.3920     -0.00000
     11       7.8873     -0.00000
     12      10.2247      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4612      1.00000
      2      -4.0404      1.00000
      3      -2.1475      1.00000
      4      -2.1228      1.00000
      5      -0.7144      1.00000
      6       0.8901      1.00000
      7       1.6272      1.00000
      8       4.0335     -0.00000
      9       4.2699     -0.00000
     10       7.0508     -0.00000
     11       7.5274     -0.00000
     12       9.7535      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4612      1.00000
      2      -4.0404      1.00000
      3      -2.1475      1.00000
      4      -2.1228      1.00000
      5      -0.7144      1.00000
      6       0.8901      1.00000
      7       1.6272      1.00000
      8       4.0335     -0.00000
      9       4.2699     -0.00000
     10       7.0508     -0.00000
     11       7.5274     -0.00000
     12       9.7535      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4612      1.00000
      2      -4.0404      1.00000
      3      -2.1475      1.00000
      4      -2.1228      1.00000
      5      -0.7144      1.00000
      6       0.8901      1.00000
      7       1.6272      1.00000
      8       4.0335     -0.00000
      9       4.2699     -0.00000
     10       7.0508     -0.00000
     11       7.5274     -0.00000
     12       9.7535      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8878      1.00000
      3      -6.9387      1.00000
      4      -4.0506      1.00000
      5      -0.7864      1.00000
      6       3.1114     -0.00099
      7       5.4454     -0.00000
      8       7.3948     -0.00000
      9       7.5506     -0.00000
     10       9.2748      0.00000
     11       9.2825      0.00000
     12      10.2838      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8878      1.00000
      3      -6.9387      1.00000
      4      -4.0506      1.00000
      5      -0.7864      1.00000
      6       3.1114     -0.00099
      7       5.4454     -0.00000
      8       7.3948     -0.00000
      9       7.5506     -0.00000
     10       9.2748      0.00000
     11       9.2825      0.00000
     12      10.2848      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2879      1.00000
      2      -8.8878      1.00000
      3      -6.9387      1.00000
      4      -4.0506      1.00000
      5      -0.7864      1.00000
      6       3.1114     -0.00099
      7       5.4454     -0.00000
      8       7.3948     -0.00000
      9       7.5506     -0.00000
     10       9.2748      0.00000
     11       9.2825      0.00000
     12      10.2803      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3975      1.00000
      3      -5.4398      1.00000
      4      -2.5344      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9060     -0.00000
      8       5.9087     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6142     -0.00000
     12       8.7763      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3975      1.00000
      3      -5.4398      1.00000
      4      -2.5344      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9060     -0.00000
      8       5.9087     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6142     -0.00000
     12       8.7763      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3975      1.00000
      3      -5.4398      1.00000
      4      -2.5344      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9060     -0.00000
      8       5.9087     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6142     -0.00000
     12       8.7763      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3975      1.00000
      3      -5.4398      1.00000
      4      -2.5344      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9060     -0.00000
      8       5.9087     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6142     -0.00000
     12       8.7763      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3975      1.00000
      3      -5.4398      1.00000
      4      -2.5344      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9060     -0.00000
      8       5.9087     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6142     -0.00000
     12       8.7763      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8063      1.00000
      2      -7.3975      1.00000
      3      -5.4398      1.00000
      4      -2.5344      1.00000
      5       0.6744      1.00000
      6       4.0113     -0.00000
      7       4.9060     -0.00000
      8       5.9087     -0.00000
      9       6.6964     -0.00000
     10       7.4791     -0.00000
     11       7.6142     -0.00000
     12       8.7763      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1578      1.00000
      3      -3.2038      1.00000
      4      -0.4974      1.00000
      5       0.2128      1.00000
      6       1.6563      1.00000
      7       3.0296     -0.00524
      8       3.5817     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0674      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1578      1.00000
      3      -3.2038      1.00000
      4      -0.4974      1.00000
      5       0.2128      1.00000
      6       1.6563      1.00000
      7       3.0296     -0.00524
      8       3.5817     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0674      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1578      1.00000
      3      -3.2038      1.00000
      4      -0.4974      1.00000
      5       0.2128      1.00000
      6       1.6563      1.00000
      7       3.0296     -0.00524
      8       3.5817     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0674      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1578      1.00000
      3      -3.2038      1.00000
      4      -0.4974      1.00000
      5       0.2128      1.00000
      6       1.6563      1.00000
      7       3.0296     -0.00524
      8       3.5817     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0674      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1578      1.00000
      3      -3.2038      1.00000
      4      -0.4974      1.00000
      5       0.2128      1.00000
      6       1.6563      1.00000
      7       3.0296     -0.00524
      8       3.5817     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0674      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5781      1.00000
      2      -5.1578      1.00000
      3      -3.2038      1.00000
      4      -0.4974      1.00000
      5       0.2128      1.00000
      6       1.6563      1.00000
      7       3.0296     -0.00524
      8       3.5817     -0.00000
      9       5.8332     -0.00000
     10       6.4426     -0.00000
     11       6.9462     -0.00000
     12       8.0674      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5819      1.00000
      3      -2.2301      1.00000
      4      -2.1904      1.00000
      5      -0.5796      1.00000
      6       0.2951      1.00000
      7       2.6563      0.28933
      8       2.9975     -0.00896
      9       5.3595     -0.00000
     10       5.9402     -0.00000
     11       6.3311     -0.00000
     12       7.5888     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5819      1.00000
      3      -2.2301      1.00000
      4      -2.1904      1.00000
      5      -0.5796      1.00000
      6       0.2951      1.00000
      7       2.6563      0.28934
      8       2.9975     -0.00896
      9       5.3595     -0.00000
     10       5.9402     -0.00000
     11       6.3311     -0.00000
     12       7.5888     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6216      1.00000
      2      -3.5819      1.00000
      3      -2.2301      1.00000
      4      -2.1904      1.00000
      5      -0.5796      1.00000
      6       0.2951      1.00000
      7       2.6563      0.28933
      8       2.9975     -0.00896
      9       5.3595     -0.00000
     10       5.9402     -0.00000
     11       6.3311     -0.00000
     12       7.5888     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5315      1.00000
      3      -3.5741      1.00000
      4      -0.7066      1.00000
      5       2.1224      1.00170
      6       3.0151     -0.00675
      7       3.3527     -0.00000
      8       4.4413     -0.00000
      9       4.4711     -0.00000
     10       5.8857     -0.00000
     11       6.5838     -0.00000
     12       6.7194     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5315      1.00000
      3      -3.5741      1.00000
      4      -0.7066      1.00000
      5       2.1224      1.00170
      6       3.0151     -0.00675
      7       3.3527     -0.00000
      8       4.4413     -0.00000
      9       4.4711     -0.00000
     10       5.8857     -0.00000
     11       6.5838     -0.00000
     12       6.7194     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9505      1.00000
      2      -5.5315      1.00000
      3      -3.5741      1.00000
      4      -0.7066      1.00000
      5       2.1224      1.00170
      6       3.0151     -0.00675
      7       3.3527     -0.00000
      8       4.4413     -0.00000
      9       4.4711     -0.00000
     10       5.8857     -0.00000
     11       6.5838     -0.00000
     12       6.7194     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9257      1.00000
      3      -1.0571      1.00000
      4      -1.0315      1.00000
      5       0.3688      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01482
      8       2.6037      0.50528
      9       3.9095     -0.00000
     10       5.1529     -0.00000
     11       5.4008     -0.00000
     12       5.9554     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9257      1.00000
      3      -1.0571      1.00000
      4      -1.0315      1.00000
      5       0.3688      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01482
      8       2.6037      0.50528
      9       3.9095     -0.00000
     10       5.1529     -0.00000
     11       5.4008     -0.00000
     12       5.9554     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9257      1.00000
      3      -1.0571      1.00000
      4      -1.0315      1.00000
      5       0.3688      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01482
      8       2.6037      0.50528
      9       3.9095     -0.00000
     10       5.1529     -0.00000
     11       5.4008     -0.00000
     12       5.9554     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9257      1.00000
      3      -1.0571      1.00000
      4      -1.0315      1.00000
      5       0.3688      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01482
      8       2.6037      0.50528
      9       3.9095     -0.00000
     10       5.1529     -0.00000
     11       5.4008     -0.00000
     12       5.9554     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9257      1.00000
      3      -1.0571      1.00000
      4      -1.0315      1.00000
      5       0.3688      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01482
      8       2.6037      0.50528
      9       3.9095     -0.00000
     10       5.1529     -0.00000
     11       5.4008     -0.00000
     12       5.9554     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3460      1.00000
      2      -2.9257      1.00000
      3      -1.0571      1.00000
      4      -1.0315      1.00000
      5       0.3688      1.00000
      6       1.7453      1.00000
      7       2.2469      1.01482
      8       2.6037      0.50528
      9       3.9095     -0.00000
     10       5.1529     -0.00000
     11       5.4008     -0.00000
     12       5.9554     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4563      1.00000
      2      -1.3592      1.00000
      3      -1.3574      1.00000
      4      -0.0867      1.00000
      5      -0.0674      1.00000
      6       0.0030      1.00000
      7       1.6206      1.00000
      8       1.6292      1.00000
      9       3.1115     -0.00100
     10       4.9036     -0.00000
     11       5.2902     -0.00000
     12       5.2942     -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
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.773  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.773  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.614 -61.753  -0.000  -0.027  -0.000   0.000  -0.031   0.000
-61.753  32.985   0.000   0.006   0.000  -0.000   0.018  -0.000
 -0.000   0.000   2.122   0.000  -0.000  -0.329  -0.000   0.000
 -0.027   0.006   0.000   1.648   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.122   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.031   0.018  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0014: real time      0.0015
    FORHF :  cpu time     79.4387: real time     80.0175
    FORNL :  cpu time      0.3290: real time      0.3339
    FORCOR:  cpu time      1.8768: real time      1.8877
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.514E-06 0.257E-06 0.157E+03   0.466E-13 0.290E-13 -.155E+03   0.262E-06 0.170E-06 -.127E+01
   0.234E-05 -.223E-05 0.538E+02   -.158E-12 -.878E-13 -.535E+02   -.232E-05 0.268E-05 -.293E+00
   0.365E-06 -.421E-05 -.535E+02   0.149E-12 0.894E-13 0.532E+02   -.250E-06 0.432E-05 0.265E+00
   -.221E-05 0.226E-05 -.157E+03   -.368E-13 -.257E-13 0.156E+03   0.196E-05 -.209E-05 0.133E+01
 -----------------------------------------------------------------------------------------------
   0.520E-06 -.389E-05 -.258E-01   0.721E-15 0.484E-14 0.000E+00   -.348E-06 0.507E-05 0.345E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.036753
      1.42873      0.82488      2.35980        -0.000000      0.000000     -0.007820
      2.85746      1.64976      4.63302         0.000000     -0.000000     -0.011049
      0.00000      0.00000      6.98241        -0.000000      0.000000     -0.017884
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.011141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88447228 eV

  energy  without entropy=      -10.87844066  energy(sigma->0) =      -10.88246174
 
 d Force = 0.7736815E-05[ 0.492E-05, 0.106E-04]  d Energy = 0.6328599E-05 0.141E-05
 d Force = 0.4714158E-01[ 0.471E-01, 0.472E-01]  d Ewald  = 0.4714158E-01 0.265E-10


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


    POTLOK:  cpu time      1.8806: real time      1.8914


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.243E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7427
 eigenvalue spectrum of G is  1.7427


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


    WAVPRE:  cpu time      0.0053: real time      0.0572
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0331: real time      0.0332
    POTLOK:  cpu time      1.8802: real time      1.8915
    EDDIAG:  cpu time     96.7512: real time     97.5610
    CHARGE:  cpu time      0.1315: real time      0.1328
 writing wavefunctions
     LOOP+:  cpu time    477.4938: real time    482.1924


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


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time     96.9693: real time     97.7884
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     98.9877: real time     99.8199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2509848E-03  (-0.8996580E-03)
 number of electron      12.0000000 magnetization      -0.0001385
 augmentation part       -0.0004538 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.89157957
  -exchange      EXHF   =        26.51818932
  -V(xc)+E(xc)   XCENC  =       -66.87861958
  PAW double counting   =     80441.84516811   -80361.07909132
  entropy T*S    EENTRO =        -0.00603447
  eigenvalues    EBANDS =       -34.82249198
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88421261 eV

  energy without entropy =      -10.87817814  energy(sigma->0) =      -10.88220112
  exchange ACFDT corr.  =        -0.00787581  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time     96.8497: real time     97.6543
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     98.8625: real time     99.6793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1417213E-03  (-0.1392257E-03)
 number of electron      12.0000000 magnetization      -0.0001403
 augmentation part       -0.0004519 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.82515845
  -exchange      EXHF   =        26.51793221
  -V(xc)+E(xc)   XCENC  =       -66.87870331
  PAW double counting   =     80440.50504974   -80359.73895636
  entropy T*S    EENTRO =        -0.00603649
  eigenvalues    EBANDS =       -34.88873167
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88435433 eV

  energy without entropy =      -10.87831784  energy(sigma->0) =      -10.88234216
  exchange ACFDT corr.  =        -0.00787798  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time     97.0166: real time     97.8082
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0306: real time     99.8343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050385E-03  (-0.1690150E-03)
 number of electron      12.0000000 magnetization      -0.0001424
 augmentation part       -0.0004504 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.78412568
  -exchange      EXHF   =        26.51780939
  -V(xc)+E(xc)   XCENC  =       -66.87874580
  PAW double counting   =     80440.60910220   -80359.84301058
  entropy T*S    EENTRO =        -0.00603820
  eigenvalues    EBANDS =       -34.92970038
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88445937 eV

  energy without entropy =      -10.87842117  energy(sigma->0) =      -10.88244663
  exchange ACFDT corr.  =        -0.00788396  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2379: real time      1.2434
    TRIAL :  cpu time     97.0291: real time     97.8216
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.0435: real time     99.8482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6337825E-05  (-0.8363006E-04)
 number of electron      12.0000000 magnetization      -0.0001447
 augmentation part       -0.0004492 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.79330787
  -exchange      EXHF   =        26.51789374
  -V(xc)+E(xc)   XCENC  =       -66.87872021
  PAW double counting   =     80441.59718389   -80360.83109363
  entropy T*S    EENTRO =        -0.00603703
  eigenvalues    EBANDS =       -34.92061872
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88445303 eV

  energy without entropy =      -10.87841600  energy(sigma->0) =      -10.88244069
  exchange ACFDT corr.  =        -0.00788589  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2381: real time      1.2435
    TRIAL :  cpu time     97.1008: real time     97.8951
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.1157: real time     99.9221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5325298E-04  (-0.2442334E-04)
 number of electron      12.0000000 magnetization      -0.0001471
 augmentation part       -0.0004485 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.82101602
  -exchange      EXHF   =        26.51802053
  -V(xc)+E(xc)   XCENC  =       -66.87867728
  PAW double counting   =     80442.46884876   -80361.70276864
  entropy T*S    EENTRO =        -0.00603598
  eigenvalues    EBANDS =       -34.89312457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88450628 eV

  energy without entropy =      -10.87847030  energy(sigma->0) =      -10.88249429
  exchange ACFDT corr.  =        -0.00788163  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2367: real time      1.2421
    TRIAL :  cpu time     97.1290: real time     97.9269
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.1422: real time     99.9522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1029483E-04  (-0.3435208E-04)
 number of electron      12.0000000 magnetization      -0.0001497
 augmentation part       -0.0004484 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.83418488
  -exchange      EXHF   =        26.51806401
  -V(xc)+E(xc)   XCENC  =       -66.87866206
  PAW double counting   =     80442.55022771   -80361.78414737
  entropy T*S    EENTRO =        -0.00603633
  eigenvalues    EBANDS =       -34.88000539
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88449599 eV

  energy without entropy =      -10.87845965  energy(sigma->0) =      -10.88248387
  exchange ACFDT corr.  =        -0.00787894  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6474
    SETDIJ:  cpu time      1.2376: real time      1.2430
    TRIAL :  cpu time     97.0769: real time     97.8734
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.0902: real time     99.8989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859899E-04  (-0.2316305E-05)
 number of electron      12.0000000 magnetization      -0.0001524
 augmentation part       -0.0004484 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.82744046
  -exchange      EXHF   =        26.51802143
  -V(xc)+E(xc)   XCENC  =       -66.87867816
  PAW double counting   =     80442.04364595   -80361.27756776
  entropy T*S    EENTRO =        -0.00603676
  eigenvalues    EBANDS =       -34.88670722
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88451459 eV

  energy without entropy =      -10.87847783  energy(sigma->0) =      -10.88250233
  exchange ACFDT corr.  =        -0.00788028  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time     97.0851: real time     97.8757
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.0999: real time     99.9027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3116016E-05  (-0.1146207E-04)
 number of electron      12.0000000 magnetization      -0.0001552
 augmentation part       -0.0004486 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.81537866
  -exchange      EXHF   =        26.51795902
  -V(xc)+E(xc)   XCENC  =       -66.87870029
  PAW double counting   =     80441.31122188   -80360.54515416
  entropy T*S    EENTRO =        -0.00603664
  eigenvalues    EBANDS =       -34.89867047
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88451147 eV

  energy without entropy =      -10.87847483  energy(sigma->0) =      -10.88249926
  exchange ACFDT corr.  =        -0.00788199  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6475
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time     97.0117: real time     97.8110
    CORREC:  cpu time      0.0017: real time      0.0018
    EDDIAG:  cpu time     96.6177: real time     97.4048
    CHARGE:  cpu time      0.1311: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time    195.6411: real time    197.2397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5226306E-05  (-0.1843232E-06)
 number of electron      12.0000000 magnetization      -0.0001580
 augmentation part       -0.0004489 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.52081482
  -Hartree energ DENC   =      -514.81061006
  -exchange      EXHF   =        26.51795036
  -V(xc)+E(xc)   XCENC  =       -66.87870846
  PAW double counting   =     80440.58967084   -80359.82362771
  entropy T*S    EENTRO =        -0.00603667
  eigenvalues    EBANDS =       -34.90338727
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88451670 eV

  energy without entropy =      -10.87848003  energy(sigma->0) =      -10.88250447
  exchange ACFDT corr.  =        -0.00788201  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8564


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4779       2 -70.3812       3 -70.3798       4 -70.4766
 
 
 
 E-fermi :   2.6044     XC(G=0):  -4.7728     alpha+bet : -8.1680

 Fermi energy:         2.6043833298

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4003      1.00000
      2     -10.0058      1.00000
      3      -8.0643      1.00000
      4      -5.2008      1.00000
      5      -1.9170      1.00000
      6       2.0255      1.00017
      7       4.5149     -0.00000
      8       6.5178     -0.00000
      9       6.7241     -0.00000
     10      10.8409      0.00000
     11      10.8814      0.00000
     12      15.4857      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0304      1.00000
      2      -9.6338      1.00000
      3      -7.6893      1.00000
      4      -4.8163      1.00000
      5      -1.5382      1.00000
      6       2.4014      1.02653
      7       4.8323     -0.00000
      8       6.8255     -0.00000
      9       7.0238     -0.00000
     10      10.9098      0.00000
     11      11.1402      0.00000
     12      11.5649      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0304      1.00000
      2      -9.6338      1.00000
      3      -7.6893      1.00000
      4      -4.8163      1.00000
      5      -1.5382      1.00000
      6       2.4014      1.02653
      7       4.8323     -0.00000
      8       6.8255     -0.00000
      9       7.0238     -0.00000
     10      10.9098      0.00000
     11      11.1402      0.00000
     12      11.5649      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0304      1.00000
      2      -9.6338      1.00000
      3      -7.6893      1.00000
      4      -4.8163      1.00000
      5      -1.5382      1.00000
      6       2.4014      1.02653
      7       4.8323     -0.00000
      8       6.8255     -0.00000
      9       7.0238     -0.00000
     10      10.9098      0.00000
     11      11.1402      0.00000
     12      11.5649      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9200      1.00000
      2      -8.5172      1.00000
      3      -6.5647      1.00000
      4      -3.6689      1.00000
      5      -0.4151      1.00000
      6       3.4340     -0.00000
      7       5.6790     -0.00000
      8       6.6097     -0.00000
      9       7.7367     -0.00000
     10       7.8915     -0.00000
     11       8.1151      0.00000
     12       9.5456      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9200      1.00000
      2      -8.5172      1.00000
      3      -6.5647      1.00000
      4      -3.6689      1.00000
      5      -0.4151      1.00000
      6       3.4340     -0.00000
      7       5.6790     -0.00000
      8       6.6097     -0.00000
      9       7.7367     -0.00000
     10       7.8915     -0.00000
     11       8.1151      0.00000
     12       9.5456      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9200      1.00000
      2      -8.5172      1.00000
      3      -6.5647      1.00000
      4      -3.6689      1.00000
      5      -0.4151      1.00000
      6       3.4340     -0.00000
      7       5.6790     -0.00000
      8       6.6097     -0.00000
      9       7.7367     -0.00000
     10       7.8915     -0.00000
     11       8.1151      0.00000
     12       9.5456      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0666      1.00000
      2      -6.6527      1.00000
      3      -4.6914      1.00000
      4      -1.7934      1.00000
      5       1.2094      1.00000
      6       2.1557      1.00342
      7       3.4779     -0.00000
      8       5.2121     -0.00000
      9       5.3955     -0.00000
     10       7.3931     -0.00000
     11       7.8874     -0.00000
     12      10.2947      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0666      1.00000
      2      -6.6527      1.00000
      3      -4.6914      1.00000
      4      -1.7934      1.00000
      5       1.2094      1.00000
      6       2.1557      1.00342
      7       3.4779     -0.00000
      8       5.2121     -0.00000
      9       5.3955     -0.00000
     10       7.3931     -0.00000
     11       7.8874     -0.00000
     12      10.2158      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0666      1.00000
      2      -6.6527      1.00000
      3      -4.6914      1.00000
      4      -1.7934      1.00000
      5       1.2094      1.00000
      6       2.1557      1.00342
      7       3.4779     -0.00000
      8       5.2121     -0.00000
      9       5.3955     -0.00000
     10       7.3931     -0.00000
     11       7.8874     -0.00000
     12      10.3167      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4636      1.00000
      2      -4.0421      1.00000
      3      -2.1489      1.00000
      4      -2.1248      1.00000
      5      -0.7160      1.00000
      6       0.8899      1.00000
      7       1.6266      1.00000
      8       4.0333     -0.00000
      9       4.2698     -0.00000
     10       7.0506     -0.00000
     11       7.5278     -0.00000
     12       9.7510      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4636      1.00000
      2      -4.0421      1.00000
      3      -2.1489      1.00000
      4      -2.1248      1.00000
      5      -0.7160      1.00000
      6       0.8899      1.00000
      7       1.6266      1.00000
      8       4.0333     -0.00000
      9       4.2698     -0.00000
     10       7.0506     -0.00000
     11       7.5278     -0.00000
     12       9.7510      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4636      1.00000
      2      -4.0421      1.00000
      3      -2.1489      1.00000
      4      -2.1248      1.00000
      5      -0.7160      1.00000
      6       0.8899      1.00000
      7       1.6266      1.00000
      8       4.0333     -0.00000
      9       4.2698     -0.00000
     10       7.0506     -0.00000
     11       7.5278     -0.00000
     12       9.7510      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2902      1.00000
      2      -8.8895      1.00000
      3      -6.9396      1.00000
      4      -4.0505      1.00000
      5      -0.7868      1.00000
      6       3.1120     -0.00097
      7       5.4465     -0.00000
      8       7.3955     -0.00000
      9       7.5513     -0.00000
     10       9.2734      0.00000
     11       9.2797      0.00000
     12      10.2806      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2902      1.00000
      2      -8.8895      1.00000
      3      -6.9396      1.00000
      4      -4.0505      1.00000
      5      -0.7868      1.00000
      6       3.1120     -0.00097
      7       5.4465     -0.00000
      8       7.3955     -0.00000
      9       7.5513     -0.00000
     10       9.2734      0.00000
     11       9.2797      0.00000
     12      10.2815      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2902      1.00000
      2      -8.8895      1.00000
      3      -6.9396      1.00000
      4      -4.0505      1.00000
      5      -0.7868      1.00000
      6       3.1120     -0.00097
      7       5.4465     -0.00000
      8       7.3955     -0.00000
      9       7.5513     -0.00000
     10       9.2734      0.00000
     11       9.2797      0.00000
     12      10.2806      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8086      1.00000
      2      -7.3993      1.00000
      3      -5.4407      1.00000
      4      -2.5343      1.00000
      5       0.6740      1.00000
      6       4.0103     -0.00000
      7       4.9052     -0.00000
      8       5.9071     -0.00000
      9       6.6971     -0.00000
     10       7.4777     -0.00000
     11       7.6130     -0.00000
     12       8.7743      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8086      1.00000
      2      -7.3993      1.00000
      3      -5.4407      1.00000
      4      -2.5343      1.00000
      5       0.6740      1.00000
      6       4.0103     -0.00000
      7       4.9052     -0.00000
      8       5.9071     -0.00000
      9       6.6971     -0.00000
     10       7.4777     -0.00000
     11       7.6130     -0.00000
     12       8.7743      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8086      1.00000
      2      -7.3993      1.00000
      3      -5.4407      1.00000
      4      -2.5343      1.00000
      5       0.6740      1.00000
      6       4.0103     -0.00000
      7       4.9052     -0.00000
      8       5.9071     -0.00000
      9       6.6971     -0.00000
     10       7.4777     -0.00000
     11       7.6130     -0.00000
     12       8.7743      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8086      1.00000
      2      -7.3993      1.00000
      3      -5.4407      1.00000
      4      -2.5343      1.00000
      5       0.6740      1.00000
      6       4.0103     -0.00000
      7       4.9052     -0.00000
      8       5.9071     -0.00000
      9       6.6971     -0.00000
     10       7.4777     -0.00000
     11       7.6130     -0.00000
     12       8.7743      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8086      1.00000
      2      -7.3993      1.00000
      3      -5.4407      1.00000
      4      -2.5343      1.00000
      5       0.6740      1.00000
      6       4.0103     -0.00000
      7       4.9052     -0.00000
      8       5.9071     -0.00000
      9       6.6971     -0.00000
     10       7.4777     -0.00000
     11       7.6130     -0.00000
     12       8.7743      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8086      1.00000
      2      -7.3993      1.00000
      3      -5.4407      1.00000
      4      -2.5343      1.00000
      5       0.6740      1.00000
      6       4.0103     -0.00000
      7       4.9052     -0.00000
      8       5.9071     -0.00000
      9       6.6971     -0.00000
     10       7.4777     -0.00000
     11       7.6130     -0.00000
     12       8.7743      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1595      1.00000
      3      -3.2048      1.00000
      4      -0.4980      1.00000
      5       0.2110      1.00000
      6       1.6548      1.00000
      7       3.0292     -0.00522
      8       3.5807     -0.00000
      9       5.8322     -0.00000
     10       6.4424     -0.00000
     11       6.9455     -0.00000
     12       8.0661      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1595      1.00000
      3      -3.2048      1.00000
      4      -0.4980      1.00000
      5       0.2110      1.00000
      6       1.6548      1.00000
      7       3.0292     -0.00522
      8       3.5807     -0.00000
      9       5.8322     -0.00000
     10       6.4424     -0.00000
     11       6.9455     -0.00000
     12       8.0661      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1595      1.00000
      3      -3.2048      1.00000
      4      -0.4980      1.00000
      5       0.2110      1.00000
      6       1.6548      1.00000
      7       3.0292     -0.00522
      8       3.5807     -0.00000
      9       5.8322     -0.00000
     10       6.4424     -0.00000
     11       6.9455     -0.00000
     12       8.0661      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1595      1.00000
      3      -3.2048      1.00000
      4      -0.4980      1.00000
      5       0.2110      1.00000
      6       1.6548      1.00000
      7       3.0292     -0.00522
      8       3.5807     -0.00000
      9       5.8322     -0.00000
     10       6.4424     -0.00000
     11       6.9455     -0.00000
     12       8.0661      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1595      1.00000
      3      -3.2048      1.00000
      4      -0.4980      1.00000
      5       0.2110      1.00000
      6       1.6548      1.00000
      7       3.0292     -0.00522
      8       3.5807     -0.00000
      9       5.8322     -0.00000
     10       6.4424     -0.00000
     11       6.9455     -0.00000
     12       8.0661      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1595      1.00000
      3      -3.2048      1.00000
      4      -0.4980      1.00000
      5       0.2110      1.00000
      6       1.6548      1.00000
      7       3.0292     -0.00522
      8       3.5807     -0.00000
      9       5.8322     -0.00000
     10       6.4424     -0.00000
     11       6.9455     -0.00000
     12       8.0661      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -3.5844      1.00000
      3      -2.2318      1.00000
      4      -2.1923      1.00000
      5      -0.5807      1.00000
      6       0.2944      1.00000
      7       2.6567      0.28605
      8       2.9974     -0.00888
      9       5.3585     -0.00000
     10       5.9399     -0.00000
     11       6.3295     -0.00000
     12       7.5874     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -3.5844      1.00000
      3      -2.2318      1.00000
      4      -2.1923      1.00000
      5      -0.5807      1.00000
      6       0.2944      1.00000
      7       2.6567      0.28605
      8       2.9974     -0.00888
      9       5.3585     -0.00000
     10       5.9399     -0.00000
     11       6.3295     -0.00000
     12       7.5874     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6240      1.00000
      2      -3.5844      1.00000
      3      -2.2318      1.00000
      4      -2.1923      1.00000
      5      -0.5807      1.00000
      6       0.2944      1.00000
      7       2.6567      0.28605
      8       2.9974     -0.00888
      9       5.3585     -0.00000
     10       5.9399     -0.00000
     11       6.3295     -0.00000
     12       7.5874     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9528      1.00000
      2      -5.5332      1.00000
      3      -3.5751      1.00000
      4      -0.7066      1.00000
      5       2.1211      1.00169
      6       3.0128     -0.00686
      7       3.3511     -0.00000
      8       4.4398     -0.00000
      9       4.4693     -0.00000
     10       5.8849     -0.00000
     11       6.5839     -0.00000
     12       6.7187     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9528      1.00000
      2      -5.5332      1.00000
      3      -3.5751      1.00000
      4      -0.7066      1.00000
      5       2.1211      1.00169
      6       3.0128     -0.00686
      7       3.3511     -0.00000
      8       4.4398     -0.00000
      9       4.4693     -0.00000
     10       5.8849     -0.00000
     11       6.5839     -0.00000
     12       6.7187     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9528      1.00000
      2      -5.5332      1.00000
      3      -3.5751      1.00000
      4      -0.7066      1.00000
      5       2.1211      1.00169
      6       3.0128     -0.00686
      7       3.3511     -0.00000
      8       4.4398     -0.00000
      9       4.4693     -0.00000
     10       5.8849     -0.00000
     11       6.5839     -0.00000
     12       6.7187     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3484      1.00000
      2      -2.9275      1.00000
      3      -1.0578      1.00000
      4      -1.0344      1.00000
      5       0.3672      1.00000
      6       1.7443      1.00000
      7       2.2455      1.01475
      8       2.6024      0.50627
      9       3.9083     -0.00000
     10       5.1529     -0.00000
     11       5.4004     -0.00000
     12       5.9547     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3484      1.00000
      2      -2.9275      1.00000
      3      -1.0578      1.00000
      4      -1.0344      1.00000
      5       0.3672      1.00000
      6       1.7443      1.00000
      7       2.2455      1.01475
      8       2.6024      0.50627
      9       3.9083     -0.00000
     10       5.1529     -0.00000
     11       5.4004     -0.00000
     12       5.9547     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3484      1.00000
      2      -2.9275      1.00000
      3      -1.0578      1.00000
      4      -1.0344      1.00000
      5       0.3672      1.00000
      6       1.7443      1.00000
      7       2.2455      1.01475
      8       2.6024      0.50627
      9       3.9083     -0.00000
     10       5.1529     -0.00000
     11       5.4004     -0.00000
     12       5.9547     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3484      1.00000
      2      -2.9275      1.00000
      3      -1.0578      1.00000
      4      -1.0344      1.00000
      5       0.3672      1.00000
      6       1.7443      1.00000
      7       2.2455      1.01475
      8       2.6024      0.50627
      9       3.9083     -0.00000
     10       5.1529     -0.00000
     11       5.4004     -0.00000
     12       5.9547     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3484      1.00000
      2      -2.9275      1.00000
      3      -1.0578      1.00000
      4      -1.0344      1.00000
      5       0.3672      1.00000
      6       1.7443      1.00000
      7       2.2455      1.01475
      8       2.6024      0.50627
      9       3.9083     -0.00000
     10       5.1529     -0.00000
     11       5.4004     -0.00000
     12       5.9547     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3484      1.00000
      2      -2.9275      1.00000
      3      -1.0578      1.00000
      4      -1.0344      1.00000
      5       0.3672      1.00000
      6       1.7443      1.00000
      7       2.2455      1.01475
      8       2.6024      0.50628
      9       3.9083     -0.00000
     10       5.1529     -0.00000
     11       5.4004     -0.00000
     12       5.9547     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4587      1.00000
      2      -1.3611      1.00000
      3      -1.3604      1.00000
      4      -0.0852      1.00000
      5      -0.0723      1.00000
      6       0.0008      1.00000
      7       1.6239      1.00000
      8       1.6240      1.00000
      9       3.1109     -0.00099
     10       4.9041     -0.00000
     11       5.2883     -0.00000
     12       5.2958     -0.00000
 Fermi energy:         2.6043833298

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4004      1.00000
      2     -10.0058      1.00000
      3      -8.0643      1.00000
      4      -5.2009      1.00000
      5      -1.9170      1.00000
      6       2.0254      1.00017
      7       4.5149     -0.00000
      8       6.5178     -0.00000
      9       6.7241     -0.00000
     10      10.8409      0.00000
     11      10.8814      0.00000
     12      15.5251      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0304      1.00000
      2      -9.6338      1.00000
      3      -7.6894      1.00000
      4      -4.8164      1.00000
      5      -1.5383      1.00000
      6       2.4014      1.02655
      7       4.8323     -0.00000
      8       6.8255     -0.00000
      9       7.0238     -0.00000
     10      10.9098      0.00000
     11      11.1402      0.00000
     12      11.5649      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0304      1.00000
      2      -9.6338      1.00000
      3      -7.6894      1.00000
      4      -4.8164      1.00000
      5      -1.5383      1.00000
      6       2.4014      1.02655
      7       4.8323     -0.00000
      8       6.8255     -0.00000
      9       7.0238     -0.00000
     10      10.9098      0.00000
     11      11.1402      0.00000
     12      11.5649      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0304      1.00000
      2      -9.6338      1.00000
      3      -7.6894      1.00000
      4      -4.8164      1.00000
      5      -1.5383      1.00000
      6       2.4014      1.02655
      7       4.8323     -0.00000
      8       6.8255     -0.00000
      9       7.0238     -0.00000
     10      10.9098      0.00000
     11      11.1402      0.00000
     12      11.5649      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9201      1.00000
      2      -8.5172      1.00000
      3      -6.5648      1.00000
      4      -3.6690      1.00000
      5      -0.4151      1.00000
      6       3.4339     -0.00000
      7       5.6789     -0.00000
      8       6.6096     -0.00000
      9       7.7366     -0.00000
     10       7.8914     -0.00000
     11       8.1151      0.00000
     12       9.5455      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9201      1.00000
      2      -8.5172      1.00000
      3      -6.5648      1.00000
      4      -3.6690      1.00000
      5      -0.4151      1.00000
      6       3.4339     -0.00000
      7       5.6789     -0.00000
      8       6.6096     -0.00000
      9       7.7366     -0.00000
     10       7.8914     -0.00000
     11       8.1151      0.00000
     12       9.5455      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9201      1.00000
      2      -8.5172      1.00000
      3      -6.5648      1.00000
      4      -3.6690      1.00000
      5      -0.4151      1.00000
      6       3.4339     -0.00000
      7       5.6789     -0.00000
      8       6.6096     -0.00000
      9       7.7366     -0.00000
     10       7.8914     -0.00000
     11       8.1151      0.00000
     12       9.5455      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0667      1.00000
      2      -6.6528      1.00000
      3      -4.6915      1.00000
      4      -1.7935      1.00000
      5       1.2093      1.00000
      6       2.1556      1.00341
      7       3.4778     -0.00000
      8       5.2120     -0.00000
      9       5.3954     -0.00000
     10       7.3931     -0.00000
     11       7.8872     -0.00000
     12       9.7783      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0667      1.00000
      2      -6.6528      1.00000
      3      -4.6915      1.00000
      4      -1.7935      1.00000
      5       1.2093      1.00000
      6       2.1556      1.00341
      7       3.4778     -0.00000
      8       5.2120     -0.00000
      9       5.3954     -0.00000
     10       7.3931     -0.00000
     11       7.8872     -0.00000
     12       9.7196      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0667      1.00000
      2      -6.6528      1.00000
      3      -4.6915      1.00000
      4      -1.7935      1.00000
      5       1.2093      1.00000
      6       2.1556      1.00341
      7       3.4778     -0.00000
      8       5.2120     -0.00000
      9       5.3954     -0.00000
     10       7.3931     -0.00000
     11       7.8872     -0.00000
     12      10.1394      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4637      1.00000
      2      -4.0422      1.00000
      3      -2.1490      1.00000
      4      -2.1249      1.00000
      5      -0.7161      1.00000
      6       0.8898      1.00000
      7       1.6265      1.00000
      8       4.0332     -0.00000
      9       4.2697     -0.00000
     10       7.0505     -0.00000
     11       7.5278     -0.00000
     12       9.7510      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4637      1.00000
      2      -4.0422      1.00000
      3      -2.1490      1.00000
      4      -2.1249      1.00000
      5      -0.7161      1.00000
      6       0.8898      1.00000
      7       1.6265      1.00000
      8       4.0332     -0.00000
      9       4.2697     -0.00000
     10       7.0505     -0.00000
     11       7.5278     -0.00000
     12       9.7510      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4637      1.00000
      2      -4.0422      1.00000
      3      -2.1490      1.00000
      4      -2.1249      1.00000
      5      -0.7161      1.00000
      6       0.8898      1.00000
      7       1.6265      1.00000
      8       4.0332     -0.00000
      9       4.2697     -0.00000
     10       7.0505     -0.00000
     11       7.5278     -0.00000
     12       9.7510      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2903      1.00000
      2      -8.8896      1.00000
      3      -6.9397      1.00000
      4      -4.0506      1.00000
      5      -0.7868      1.00000
      6       3.1119     -0.00097
      7       5.4465     -0.00000
      8       7.3955     -0.00000
      9       7.5513     -0.00000
     10       9.2734      0.00000
     11       9.2797      0.00000
     12      10.2818      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2903      1.00000
      2      -8.8896      1.00000
      3      -6.9397      1.00000
      4      -4.0506      1.00000
      5      -0.7868      1.00000
      6       3.1119     -0.00097
      7       5.4465     -0.00000
      8       7.3955     -0.00000
      9       7.5513     -0.00000
     10       9.2734      0.00000
     11       9.2797      0.00000
     12      10.2825      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2903      1.00000
      2      -8.8896      1.00000
      3      -6.9397      1.00000
      4      -4.0506      1.00000
      5      -0.7868      1.00000
      6       3.1119     -0.00097
      7       5.4465     -0.00000
      8       7.3955     -0.00000
      9       7.5513     -0.00000
     10       9.2734      0.00000
     11       9.2797      0.00000
     12      10.2794      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8087      1.00000
      2      -7.3993      1.00000
      3      -5.4408      1.00000
      4      -2.5344      1.00000
      5       0.6739      1.00000
      6       4.0102     -0.00000
      7       4.9051     -0.00000
      8       5.9070     -0.00000
      9       6.6970     -0.00000
     10       7.4777     -0.00000
     11       7.6129     -0.00000
     12       8.7743      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8087      1.00000
      2      -7.3993      1.00000
      3      -5.4408      1.00000
      4      -2.5344      1.00000
      5       0.6739      1.00000
      6       4.0102     -0.00000
      7       4.9051     -0.00000
      8       5.9070     -0.00000
      9       6.6970     -0.00000
     10       7.4777     -0.00000
     11       7.6129     -0.00000
     12       8.7743      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8087      1.00000
      2      -7.3993      1.00000
      3      -5.4408      1.00000
      4      -2.5344      1.00000
      5       0.6739      1.00000
      6       4.0102     -0.00000
      7       4.9051     -0.00000
      8       5.9070     -0.00000
      9       6.6970     -0.00000
     10       7.4777     -0.00000
     11       7.6129     -0.00000
     12       8.7743      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8087      1.00000
      2      -7.3993      1.00000
      3      -5.4408      1.00000
      4      -2.5344      1.00000
      5       0.6739      1.00000
      6       4.0102     -0.00000
      7       4.9051     -0.00000
      8       5.9070     -0.00000
      9       6.6970     -0.00000
     10       7.4777     -0.00000
     11       7.6129     -0.00000
     12       8.7743      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8087      1.00000
      2      -7.3993      1.00000
      3      -5.4408      1.00000
      4      -2.5344      1.00000
      5       0.6739      1.00000
      6       4.0102     -0.00000
      7       4.9051     -0.00000
      8       5.9070     -0.00000
      9       6.6970     -0.00000
     10       7.4777     -0.00000
     11       7.6129     -0.00000
     12       8.7743      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8087      1.00000
      2      -7.3993      1.00000
      3      -5.4408      1.00000
      4      -2.5344      1.00000
      5       0.6739      1.00000
      6       4.0102     -0.00000
      7       4.9051     -0.00000
      8       5.9070     -0.00000
      9       6.6970     -0.00000
     10       7.4777     -0.00000
     11       7.6129     -0.00000
     12       8.7743      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1596      1.00000
      3      -3.2049      1.00000
      4      -0.4981      1.00000
      5       0.2109      1.00000
      6       1.6547      1.00000
      7       3.0291     -0.00523
      8       3.5806     -0.00000
      9       5.8322     -0.00000
     10       6.4423     -0.00000
     11       6.9454     -0.00000
     12       8.0660      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1596      1.00000
      3      -3.2049      1.00000
      4      -0.4981      1.00000
      5       0.2109      1.00000
      6       1.6547      1.00000
      7       3.0291     -0.00523
      8       3.5806     -0.00000
      9       5.8322     -0.00000
     10       6.4423     -0.00000
     11       6.9454     -0.00000
     12       8.0660      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1596      1.00000
      3      -3.2049      1.00000
      4      -0.4981      1.00000
      5       0.2109      1.00000
      6       1.6547      1.00000
      7       3.0291     -0.00523
      8       3.5806     -0.00000
      9       5.8322     -0.00000
     10       6.4423     -0.00000
     11       6.9454     -0.00000
     12       8.0660      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1596      1.00000
      3      -3.2049      1.00000
      4      -0.4981      1.00000
      5       0.2109      1.00000
      6       1.6547      1.00000
      7       3.0291     -0.00523
      8       3.5806     -0.00000
      9       5.8322     -0.00000
     10       6.4423     -0.00000
     11       6.9454     -0.00000
     12       8.0660      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1596      1.00000
      3      -3.2049      1.00000
      4      -0.4981      1.00000
      5       0.2109      1.00000
      6       1.6547      1.00000
      7       3.0291     -0.00523
      8       3.5806     -0.00000
      9       5.8322     -0.00000
     10       6.4423     -0.00000
     11       6.9454     -0.00000
     12       8.0660      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5805      1.00000
      2      -5.1596      1.00000
      3      -3.2049      1.00000
      4      -0.4981      1.00000
      5       0.2109      1.00000
      6       1.6547      1.00000
      7       3.0291     -0.00523
      8       3.5806     -0.00000
      9       5.8322     -0.00000
     10       6.4423     -0.00000
     11       6.9454     -0.00000
     12       8.0660      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6241      1.00000
      2      -3.5844      1.00000
      3      -2.2319      1.00000
      4      -2.1924      1.00000
      5      -0.5808      1.00000
      6       0.2943      1.00000
      7       2.6564      0.28686
      8       2.9973     -0.00889
      9       5.3584     -0.00000
     10       5.9398     -0.00000
     11       6.3294     -0.00000
     12       7.5873     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6241      1.00000
      2      -3.5844      1.00000
      3      -2.2319      1.00000
      4      -2.1924      1.00000
      5      -0.5808      1.00000
      6       0.2943      1.00000
      7       2.6564      0.28687
      8       2.9973     -0.00889
      9       5.3584     -0.00000
     10       5.9398     -0.00000
     11       6.3294     -0.00000
     12       7.5873     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6241      1.00000
      2      -3.5844      1.00000
      3      -2.2319      1.00000
      4      -2.1924      1.00000
      5      -0.5808      1.00000
      6       0.2943      1.00000
      7       2.6564      0.28687
      8       2.9973     -0.00889
      9       5.3584     -0.00000
     10       5.9398     -0.00000
     11       6.3294     -0.00000
     12       7.5873     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9529      1.00000
      2      -5.5333      1.00000
      3      -3.5752      1.00000
      4      -0.7068      1.00000
      5       2.1210      1.00169
      6       3.0127     -0.00687
      7       3.3511     -0.00000
      8       4.4397     -0.00000
      9       4.4692     -0.00000
     10       5.8848     -0.00000
     11       6.5839     -0.00000
     12       6.7187     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9529      1.00000
      2      -5.5333      1.00000
      3      -3.5752      1.00000
      4      -0.7068      1.00000
      5       2.1210      1.00169
      6       3.0127     -0.00687
      7       3.3511     -0.00000
      8       4.4397     -0.00000
      9       4.4692     -0.00000
     10       5.8848     -0.00000
     11       6.5839     -0.00000
     12       6.7187     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9529      1.00000
      2      -5.5333      1.00000
      3      -3.5752      1.00000
      4      -0.7068      1.00000
      5       2.1210      1.00169
      6       3.0127     -0.00687
      7       3.3511     -0.00000
      8       4.4397     -0.00000
      9       4.4692     -0.00000
     10       5.8848     -0.00000
     11       6.5839     -0.00000
     12       6.7187     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3485      1.00000
      2      -2.9276      1.00000
      3      -1.0579      1.00000
      4      -1.0345      1.00000
      5       0.3671      1.00000
      6       1.7442      1.00000
      7       2.2454      1.01474
      8       2.6022      0.50695
      9       3.9082     -0.00000
     10       5.1528     -0.00000
     11       5.4003     -0.00000
     12       5.9546     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3485      1.00000
      2      -2.9276      1.00000
      3      -1.0579      1.00000
      4      -1.0345      1.00000
      5       0.3671      1.00000
      6       1.7442      1.00000
      7       2.2454      1.01474
      8       2.6022      0.50696
      9       3.9082     -0.00000
     10       5.1528     -0.00000
     11       5.4003     -0.00000
     12       5.9546     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3485      1.00000
      2      -2.9276      1.00000
      3      -1.0579      1.00000
      4      -1.0345      1.00000
      5       0.3671      1.00000
      6       1.7442      1.00000
      7       2.2454      1.01474
      8       2.6022      0.50695
      9       3.9082     -0.00000
     10       5.1528     -0.00000
     11       5.4003     -0.00000
     12       5.9546     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3485      1.00000
      2      -2.9276      1.00000
      3      -1.0579      1.00000
      4      -1.0345      1.00000
      5       0.3671      1.00000
      6       1.7442      1.00000
      7       2.2454      1.01474
      8       2.6022      0.50695
      9       3.9082     -0.00000
     10       5.1528     -0.00000
     11       5.4003     -0.00000
     12       5.9546     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3485      1.00000
      2      -2.9276      1.00000
      3      -1.0579      1.00000
      4      -1.0345      1.00000
      5       0.3671      1.00000
      6       1.7442      1.00000
      7       2.2454      1.01474
      8       2.6022      0.50696
      9       3.9082     -0.00000
     10       5.1528     -0.00000
     11       5.4003     -0.00000
     12       5.9546     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3485      1.00000
      2      -2.9276      1.00000
      3      -1.0579      1.00000
      4      -1.0345      1.00000
      5       0.3671      1.00000
      6       1.7442      1.00000
      7       2.2454      1.01474
      8       2.6022      0.50695
      9       3.9082     -0.00000
     10       5.1528     -0.00000
     11       5.4003     -0.00000
     12       5.9546     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4588      1.00000
      2      -1.3612      1.00000
      3      -1.3605      1.00000
      4      -0.0853      1.00000
      5      -0.0724      1.00000
      6       0.0007      1.00000
      7       1.6239      1.00000
      8       1.6239      1.00000
      9       3.1107     -0.00100
     10       4.9039     -0.00000
     11       5.2882     -0.00000
     12       5.2957     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.559  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.608 -61.750  -0.000  -0.025   0.000   0.000  -0.031  -0.000
-61.750  32.983   0.000   0.005  -0.000  -0.000   0.018   0.000
 -0.000   0.000   2.122   0.000  -0.000  -0.329  -0.000   0.000
 -0.025   0.005   0.000   1.648  -0.000  -0.000  -0.253   0.000
  0.000  -0.000  -0.000  -0.000   2.122   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.031   0.018  -0.000  -0.253   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0014: real time      0.0014
    FORHF :  cpu time     79.5058: real time     80.0711
    FORNL :  cpu time      0.3286: real time      0.3334
    FORCOR:  cpu time      1.8784: real time      1.8894
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.567E-06 0.466E-06 0.157E+03   0.449E-13 0.321E-13 -.155E+03   -.777E-06 -.292E-06 -.127E+01
   0.164E-05 0.142E-05 0.538E+02   -.158E-12 -.941E-13 -.535E+02   -.189E-05 -.149E-05 -.308E+00
   -.113E-05 -.154E-05 -.535E+02   0.156E-12 0.895E-13 0.532E+02   0.112E-05 0.148E-05 0.254E+00
   -.119E-05 0.360E-06 -.157E+03   -.418E-13 -.227E-13 0.156E+03   0.119E-05 -.117E-06 0.133E+01
 -----------------------------------------------------------------------------------------------
   0.384E-06 0.104E-05 -.178E-01   0.721E-15 0.484E-14 0.000E+00   -.355E-06 -.413E-06 0.722E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.044428
      1.42873      0.82488      2.35942        -0.000000     -0.000000     -0.010470
      2.85746      1.64976      4.63249         0.000000     -0.000000     -0.018265
      0.00000      0.00000      6.98155         0.000000      0.000000     -0.015692
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.009979


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88451670 eV

  energy  without entropy=      -10.87848003  energy(sigma->0) =      -10.88250447
 
 d Force = 0.2575887E-04[ 0.272E-04, 0.243E-04]  d Energy = 0.4441349E-04-0.187E-04
 d Force =-0.1423885E+00[-0.142E+00,-0.142E+00]  d Ewald  =-0.1423885E+00 0.383E-10


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


    POTLOK:  cpu time      1.8785: real time      1.8894


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.333E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.2313
 eigenvalue spectrum of G is  1.7441  6.7184


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


    WAVPRE:  cpu time      0.0053: real time      0.0529
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0331: real time      0.0332
    POTLOK:  cpu time      1.8808: real time      1.8921
    EDDIAG:  cpu time     96.7745: real time     97.5656
    CHARGE:  cpu time      0.1310: real time      0.1323
 writing wavefunctions
     LOOP+:  cpu time   1170.8473: real time   1180.7140


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


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2341: real time      1.2398
    TRIAL :  cpu time     97.0910: real time     97.8899
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1316: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.1060: real time     99.9179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7607935E-03  (-0.1540519E-02)
 number of electron      12.0000000 magnetization      -0.0001776
 augmentation part       -0.0004607 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.59415452
  -exchange      EXHF   =        26.51655540
  -V(xc)+E(xc)   XCENC  =       -66.87914193
  PAW double counting   =     80429.13276641   -80348.36652881
  entropy T*S    EENTRO =        -0.00601338
  eigenvalues    EBANDS =       -34.74901849
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88375068 eV

  energy without entropy =      -10.87773730  energy(sigma->0) =      -10.88174622
  exchange ACFDT corr.  =        -0.00791624  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6480
    SETDIJ:  cpu time      1.2345: real time      1.2403
    TRIAL :  cpu time     97.1253: real time     97.9236
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.1363: real time     99.9471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2769298E-03  (-0.3276318E-03)
 number of electron      12.0000000 magnetization      -0.0001800
 augmentation part       -0.0004617 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.48741412
  -exchange      EXHF   =        26.51575263
  -V(xc)+E(xc)   XCENC  =       -66.87941359
  PAW double counting   =     80425.98238129   -80345.21609729
  entropy T*S    EENTRO =        -0.00601250
  eigenvalues    EBANDS =       -34.85501474
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88402761 eV

  energy without entropy =      -10.87801511  energy(sigma->0) =      -10.88202344
  exchange ACFDT corr.  =        -0.00791600  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6476
    SETDIJ:  cpu time      1.2354: real time      1.2411
    TRIAL :  cpu time     97.2085: real time     98.0121
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1314: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.2195: real time    100.0359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2458732E-03  (-0.2952184E-03)
 number of electron      12.0000000 magnetization      -0.0001828
 augmentation part       -0.0004646 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.41252497
  -exchange      EXHF   =        26.51510054
  -V(xc)+E(xc)   XCENC  =       -66.87964189
  PAW double counting   =     80423.69227174   -80342.92598552
  entropy T*S    EENTRO =        -0.00601341
  eigenvalues    EBANDS =       -34.92927248
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88427348 eV

  energy without entropy =      -10.87826007  energy(sigma->0) =      -10.88226901
  exchange ACFDT corr.  =        -0.00792457  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2355: real time      1.2409
    TRIAL :  cpu time     97.0243: real time     97.8233
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1315: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.0357: real time     99.8469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8138508E-05  (-0.1749928E-03)
 number of electron      12.0000000 magnetization      -0.0001859
 augmentation part       -0.0004674 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.41490203
  -exchange      EXHF   =        26.51494647
  -V(xc)+E(xc)   XCENC  =       -66.87970383
  PAW double counting   =     80422.84569936   -80342.07941829
  entropy T*S    EENTRO =        -0.00601147
  eigenvalues    EBANDS =       -34.92668149
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88428162 eV

  energy without entropy =      -10.87827015  energy(sigma->0) =      -10.88227779
  exchange ACFDT corr.  =        -0.00792893  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6480
    SETDIJ:  cpu time      1.2387: real time      1.2442
    TRIAL :  cpu time     97.0968: real time     97.8998
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.1122: real time     99.9274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1069727E-03  (-0.3483388E-04)
 number of electron      12.0000000 magnetization      -0.0001892
 augmentation part       -0.0004695 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.45062526
  -exchange      EXHF   =        26.51508806
  -V(xc)+E(xc)   XCENC  =       -66.87966008
  PAW double counting   =     80422.95462443   -80342.18838549
  entropy T*S    EENTRO =        -0.00601081
  eigenvalues    EBANDS =       -34.89121037
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88438859 eV

  energy without entropy =      -10.87837778  energy(sigma->0) =      -10.88238499
  exchange ACFDT corr.  =        -0.00792384  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2370: real time      1.2423
    TRIAL :  cpu time     97.0009: real time     97.8101
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.0142: real time     99.8357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1617480E-04  (-0.6193936E-04)
 number of electron      12.0000000 magnetization      -0.0001927
 augmentation part       -0.0004705 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.47159763
  -exchange      EXHF   =        26.51524479
  -V(xc)+E(xc)   XCENC  =       -66.87960724
  PAW double counting   =     80423.55972629   -80342.79350127
  entropy T*S    EENTRO =        -0.00601224
  eigenvalues    EBANDS =       -34.87041812
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88437242 eV

  energy without entropy =      -10.87836018  energy(sigma->0) =      -10.88236834
  exchange ACFDT corr.  =        -0.00792134  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2361: real time      1.2416
    TRIAL :  cpu time     97.0710: real time     97.8661
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1313: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     99.0838: real time     99.8911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3130952E-04  (-0.2298609E-05)
 number of electron      12.0000000 magnetization      -0.0001963
 augmentation part       -0.0004707 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.46869598
  -exchange      EXHF   =        26.51530243
  -V(xc)+E(xc)   XCENC  =       -66.87958859
  PAW double counting   =     80424.69596617   -80343.92977241
  entropy T*S    EENTRO =        -0.00601305
  eigenvalues    EBANDS =       -34.87339470
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88440372 eV

  energy without entropy =      -10.87839068  energy(sigma->0) =      -10.88239938
  exchange ACFDT corr.  =        -0.00792434  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6475
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time     96.9567: real time     97.7573
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     98.9694: real time     99.7823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4593734E-05  (-0.1983165E-04)
 number of electron      12.0000000 magnetization      -0.0001999
 augmentation part       -0.0004704 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.45848242
  -exchange      EXHF   =        26.51529232
  -V(xc)+E(xc)   XCENC  =       -66.87959104
  PAW double counting   =     80425.82670983   -80345.06053319
  entropy T*S    EENTRO =        -0.00601256
  eigenvalues    EBANDS =       -34.88357317
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88439913 eV

  energy without entropy =      -10.87838657  energy(sigma->0) =      -10.88239494
  exchange ACFDT corr.  =        -0.00792706  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2384: real time      1.2438
    TRIAL :  cpu time     97.0725: real time     97.8684
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.6259: real time     97.3939
    CHARGE:  cpu time      0.1307: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time    195.7120: real time    197.2882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8457559E-05  (-0.7566546E-06)
 number of electron      12.0000000 magnetization      -0.0002037
 augmentation part       -0.0004700 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.15235844
  -Hartree energ DENC   =      -514.45502808
  -exchange      EXHF   =        26.51527340
  -V(xc)+E(xc)   XCENC  =       -66.87959536
  PAW double counting   =     80426.75164870   -80345.98547469
  entropy T*S    EENTRO =        -0.00601220
  eigenvalues    EBANDS =       -34.88701339
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88440759 eV

  energy without entropy =      -10.87839539  energy(sigma->0) =      -10.88240352
  exchange ACFDT corr.  =        -0.00792718  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0059


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4757       2 -70.3808       3 -70.3806       4 -70.4770
 
 
 
 E-fermi :   2.6047     XC(G=0):  -4.7733     alpha+bet : -8.1680

 Fermi energy:         2.6047278973

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3979      1.00000
      2     -10.0032      1.00000
      3      -8.0635      1.00000
      4      -5.2021      1.00000
      5      -1.9171      1.00000
      6       2.0231      1.00016
      7       4.5133     -0.00000
      8       6.5173     -0.00000
      9       6.7220     -0.00000
     10      10.8398      0.00000
     11      10.8804      0.00000
     12      15.4878      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6312      1.00000
      3      -7.6886      1.00000
      4      -4.8175      1.00000
      5      -1.5384      1.00000
      6       2.3991      1.02767
      7       4.8307     -0.00000
      8       6.8250     -0.00000
      9       7.0217     -0.00000
     10      10.9100      0.00000
     11      11.1393      0.00000
     12      11.5660      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6312      1.00000
      3      -7.6886      1.00000
      4      -4.8175      1.00000
      5      -1.5384      1.00000
      6       2.3991      1.02767
      7       4.8307     -0.00000
      8       6.8250     -0.00000
      9       7.0217     -0.00000
     10      10.9100      0.00000
     11      11.1393      0.00000
     12      11.5660      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6312      1.00000
      3      -7.6886      1.00000
      4      -4.8175      1.00000
      5      -1.5384      1.00000
      6       2.3991      1.02767
      7       4.8307     -0.00000
      8       6.8250     -0.00000
      9       7.0217     -0.00000
     10      10.9100      0.00000
     11      11.1393      0.00000
     12      11.5660      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5146      1.00000
      3      -6.5639      1.00000
      4      -3.6701      1.00000
      5      -0.4152      1.00000
      6       3.4319     -0.00000
      7       5.6779     -0.00000
      8       6.6113     -0.00000
      9       7.7369     -0.00000
     10       7.8923     -0.00000
     11       8.1141      0.00000
     12       9.5463      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5146      1.00000
      3      -6.5639      1.00000
      4      -3.6701      1.00000
      5      -0.4152      1.00000
      6       3.4319     -0.00000
      7       5.6779     -0.00000
      8       6.6113     -0.00000
      9       7.7369     -0.00000
     10       7.8923     -0.00000
     11       8.1141      0.00000
     12       9.5463      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9175      1.00000
      2      -8.5146      1.00000
      3      -6.5639      1.00000
      4      -3.6701      1.00000
      5      -0.4152      1.00000
      6       3.4319     -0.00000
      7       5.6779     -0.00000
      8       6.6113     -0.00000
      9       7.7369     -0.00000
     10       7.8923     -0.00000
     11       8.1141      0.00000
     12       9.5463      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.6501      1.00000
      3      -4.6906      1.00000
      4      -1.7946      1.00000
      5       1.2101      1.00000
      6       2.1575      1.00352
      7       3.4804     -0.00000
      8       5.2121     -0.00000
      9       5.3942     -0.00000
     10       7.3916     -0.00000
     11       7.8862     -0.00000
     12      10.2575      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.6501      1.00000
      3      -4.6906      1.00000
      4      -1.7946      1.00000
      5       1.2101      1.00000
      6       2.1575      1.00352
      7       3.4804     -0.00000
      8       5.2121     -0.00000
      9       5.3942     -0.00000
     10       7.3916     -0.00000
     11       7.8862     -0.00000
     12      10.1342      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0641      1.00000
      2      -6.6501      1.00000
      3      -4.6906      1.00000
      4      -1.7946      1.00000
      5       1.2101      1.00000
      6       2.1575      1.00352
      7       3.4804     -0.00000
      8       5.2121     -0.00000
      9       5.3942     -0.00000
     10       7.3916     -0.00000
     11       7.8862     -0.00000
     12      10.2976      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4610      1.00000
      2      -4.0394      1.00000
      3      -2.1474      1.00000
      4      -2.1227      1.00000
      5      -0.7136      1.00000
      6       0.8893      1.00000
      7       1.6267      1.00000
      8       4.0330     -0.00000
      9       4.2686     -0.00000
     10       7.0501     -0.00000
     11       7.5260     -0.00000
     12       9.7536      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4610      1.00000
      2      -4.0394      1.00000
      3      -2.1474      1.00000
      4      -2.1227      1.00000
      5      -0.7136      1.00000
      6       0.8893      1.00000
      7       1.6267      1.00000
      8       4.0330     -0.00000
      9       4.2686     -0.00000
     10       7.0501     -0.00000
     11       7.5260     -0.00000
     12       9.7536      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4610      1.00000
      2      -4.0394      1.00000
      3      -2.1474      1.00000
      4      -2.1227      1.00000
      5      -0.7136      1.00000
      6       0.8893      1.00000
      7       1.6267      1.00000
      8       4.0330     -0.00000
      9       4.2686     -0.00000
     10       7.0501     -0.00000
     11       7.5260     -0.00000
     12       9.7536      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2877      1.00000
      2      -8.8870      1.00000
      3      -6.9389      1.00000
      4      -4.0518      1.00000
      5      -0.7869      1.00000
      6       3.1098     -0.00103
      7       5.4450     -0.00000
      8       7.3951     -0.00000
      9       7.5497     -0.00000
     10       9.2745      0.00000
     11       9.2826      0.00000
     12      10.2830      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2877      1.00000
      2      -8.8870      1.00000
      3      -6.9389      1.00000
      4      -4.0518      1.00000
      5      -0.7869      1.00000
      6       3.1098     -0.00103
      7       5.4450     -0.00000
      8       7.3951     -0.00000
      9       7.5497     -0.00000
     10       9.2745      0.00000
     11       9.2826      0.00000
     12      10.2841      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2877      1.00000
      2      -8.8870      1.00000
      3      -6.9389      1.00000
      4      -4.0518      1.00000
      5      -0.7869      1.00000
      6       3.1098     -0.00103
      7       5.4450     -0.00000
      8       7.3951     -0.00000
      9       7.5497     -0.00000
     10       9.2745      0.00000
     11       9.2826      0.00000
     12      10.2830      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8061      1.00000
      2      -7.3966      1.00000
      3      -5.4400      1.00000
      4      -2.5356      1.00000
      5       0.6739      1.00000
      6       4.0107     -0.00000
      7       4.9055     -0.00000
      8       5.9093     -0.00000
      9       6.6960     -0.00000
     10       7.4792     -0.00000
     11       7.6143     -0.00000
     12       8.7748      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8061      1.00000
      2      -7.3966      1.00000
      3      -5.4400      1.00000
      4      -2.5356      1.00000
      5       0.6739      1.00000
      6       4.0107     -0.00000
      7       4.9055     -0.00000
      8       5.9093     -0.00000
      9       6.6960     -0.00000
     10       7.4792     -0.00000
     11       7.6143     -0.00000
     12       8.7748      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8061      1.00000
      2      -7.3966      1.00000
      3      -5.4400      1.00000
      4      -2.5356      1.00000
      5       0.6739      1.00000
      6       4.0107     -0.00000
      7       4.9055     -0.00000
      8       5.9093     -0.00000
      9       6.6960     -0.00000
     10       7.4792     -0.00000
     11       7.6143     -0.00000
     12       8.7748      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8061      1.00000
      2      -7.3966      1.00000
      3      -5.4400      1.00000
      4      -2.5356      1.00000
      5       0.6739      1.00000
      6       4.0107     -0.00000
      7       4.9055     -0.00000
      8       5.9093     -0.00000
      9       6.6960     -0.00000
     10       7.4792     -0.00000
     11       7.6143     -0.00000
     12       8.7748      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8061      1.00000
      2      -7.3966      1.00000
      3      -5.4400      1.00000
      4      -2.5356      1.00000
      5       0.6739      1.00000
      6       4.0107     -0.00000
      7       4.9055     -0.00000
      8       5.9093     -0.00000
      9       6.6960     -0.00000
     10       7.4792     -0.00000
     11       7.6143     -0.00000
     12       8.7748      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8061      1.00000
      2      -7.3966      1.00000
      3      -5.4400      1.00000
      4      -2.5356      1.00000
      5       0.6739      1.00000
      6       4.0107     -0.00000
      7       4.9055     -0.00000
      8       5.9093     -0.00000
      9       6.6960     -0.00000
     10       7.4792     -0.00000
     11       7.6143     -0.00000
     12       8.7748      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5779      1.00000
      2      -5.1568      1.00000
      3      -3.2040      1.00000
      4      -0.4982      1.00000
      5       0.2129      1.00000
      6       1.6570      1.00000
      7       3.0293     -0.00524
      8       3.5814     -0.00000
      9       5.8326     -0.00000
     10       6.4417     -0.00000
     11       6.9456     -0.00000
     12       8.0676      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5779      1.00000
      2      -5.1568      1.00000
      3      -3.2040      1.00000
      4      -0.4982      1.00000
      5       0.2129      1.00000
      6       1.6570      1.00000
      7       3.0293     -0.00525
      8       3.5814     -0.00000
      9       5.8326     -0.00000
     10       6.4417     -0.00000
     11       6.9456     -0.00000
     12       8.0676      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5779      1.00000
      2      -5.1568      1.00000
      3      -3.2040      1.00000
      4      -0.4982      1.00000
      5       0.2129      1.00000
      6       1.6570      1.00000
      7       3.0293     -0.00524
      8       3.5814     -0.00000
      9       5.8326     -0.00000
     10       6.4417     -0.00000
     11       6.9456     -0.00000
     12       8.0676      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5779      1.00000
      2      -5.1568      1.00000
      3      -3.2040      1.00000
      4      -0.4982      1.00000
      5       0.2129      1.00000
      6       1.6570      1.00000
      7       3.0293     -0.00524
      8       3.5814     -0.00000
      9       5.8326     -0.00000
     10       6.4417     -0.00000
     11       6.9456     -0.00000
     12       8.0676      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5779      1.00000
      2      -5.1568      1.00000
      3      -3.2040      1.00000
      4      -0.4982      1.00000
      5       0.2129      1.00000
      6       1.6570      1.00000
      7       3.0293     -0.00524
      8       3.5814     -0.00000
      9       5.8326     -0.00000
     10       6.4417     -0.00000
     11       6.9456     -0.00000
     12       8.0676      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5779      1.00000
      2      -5.1568      1.00000
      3      -3.2040      1.00000
      4      -0.4982      1.00000
      5       0.2129      1.00000
      6       1.6570      1.00000
      7       3.0293     -0.00524
      8       3.5814     -0.00000
      9       5.8326     -0.00000
     10       6.4417     -0.00000
     11       6.9456     -0.00000
     12       8.0676      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6213      1.00000
      2      -3.5817      1.00000
      3      -2.2291      1.00000
      4      -2.1894      1.00000
      5      -0.5796      1.00000
      6       0.2949      1.00000
      7       2.6554      0.29194
      8       2.9961     -0.00908
      9       5.3593     -0.00000
     10       5.9396     -0.00000
     11       6.3312     -0.00000
     12       7.5896     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6213      1.00000
      2      -3.5817      1.00000
      3      -2.2291      1.00000
      4      -2.1894      1.00000
      5      -0.5796      1.00000
      6       0.2949      1.00000
      7       2.6554      0.29194
      8       2.9961     -0.00908
      9       5.3593     -0.00000
     10       5.9396     -0.00000
     11       6.3312     -0.00000
     12       7.5896     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6213      1.00000
      2      -3.5817      1.00000
      3      -2.2291      1.00000
      4      -2.1894      1.00000
      5      -0.5796      1.00000
      6       0.2949      1.00000
      7       2.6554      0.29193
      8       2.9961     -0.00908
      9       5.3593     -0.00000
     10       5.9396     -0.00000
     11       6.3312     -0.00000
     12       7.5896     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9502      1.00000
      2      -5.5305      1.00000
      3      -3.5743      1.00000
      4      -0.7078      1.00000
      5       2.1222      1.00172
      6       3.0153     -0.00660
      7       3.3528     -0.00000
      8       4.4422     -0.00000
      9       4.4719     -0.00000
     10       5.8857     -0.00000
     11       6.5820     -0.00000
     12       6.7192     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9502      1.00000
      2      -5.5305      1.00000
      3      -3.5743      1.00000
      4      -0.7078      1.00000
      5       2.1222      1.00172
      6       3.0153     -0.00660
      7       3.3528     -0.00000
      8       4.4422     -0.00000
      9       4.4719     -0.00000
     10       5.8857     -0.00000
     11       6.5820     -0.00000
     12       6.7192     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9502      1.00000
      2      -5.5305      1.00000
      3      -3.5743      1.00000
      4      -0.7078      1.00000
      5       2.1222      1.00172
      6       3.0153     -0.00660
      7       3.3528     -0.00000
      8       4.4422     -0.00000
      9       4.4719     -0.00000
     10       5.8857     -0.00000
     11       6.5820     -0.00000
     12       6.7192     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3457      1.00000
      2      -2.9247      1.00000
      3      -1.0569      1.00000
      4      -1.0315      1.00000
      5       0.3696      1.00000
      6       1.7447      1.00000
      7       2.2472      1.01499
      8       2.6038      0.50232
      9       3.9098     -0.00000
     10       5.1527     -0.00000
     11       5.4000     -0.00000
     12       5.9548     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3457      1.00000
      2      -2.9247      1.00000
      3      -1.0569      1.00000
      4      -1.0315      1.00000
      5       0.3696      1.00000
      6       1.7447      1.00000
      7       2.2472      1.01499
      8       2.6038      0.50232
      9       3.9098     -0.00000
     10       5.1527     -0.00000
     11       5.4000     -0.00000
     12       5.9548     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3457      1.00000
      2      -2.9247      1.00000
      3      -1.0569      1.00000
      4      -1.0315      1.00000
      5       0.3696      1.00000
      6       1.7447      1.00000
      7       2.2472      1.01499
      8       2.6038      0.50232
      9       3.9098     -0.00000
     10       5.1527     -0.00000
     11       5.4000     -0.00000
     12       5.9548     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3457      1.00000
      2      -2.9247      1.00000
      3      -1.0569      1.00000
      4      -1.0315      1.00000
      5       0.3696      1.00000
      6       1.7447      1.00000
      7       2.2472      1.01499
      8       2.6038      0.50232
      9       3.9098     -0.00000
     10       5.1527     -0.00000
     11       5.4000     -0.00000
     12       5.9548     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3457      1.00000
      2      -2.9247      1.00000
      3      -1.0569      1.00000
      4      -1.0315      1.00000
      5       0.3696      1.00000
      6       1.7447      1.00000
      7       2.2472      1.01499
      8       2.6038      0.50232
      9       3.9098     -0.00000
     10       5.1527     -0.00000
     11       5.4000     -0.00000
     12       5.9548     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3457      1.00000
      2      -2.9247      1.00000
      3      -1.0569      1.00000
      4      -1.0315      1.00000
      5       0.3696      1.00000
      6       1.7447      1.00000
      7       2.2472      1.01499
      8       2.6038      0.50233
      9       3.9098     -0.00000
     10       5.1527     -0.00000
     11       5.4000     -0.00000
     12       5.9548     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4559      1.00000
      2      -1.3586      1.00000
      3      -1.3575      1.00000
      4      -0.0847      1.00000
      5      -0.0671      1.00000
      6       0.0039      1.00000
      7       1.6243      1.00000
      8       1.6257      1.00000
      9       3.1111     -0.00100
     10       4.9031     -0.00000
     11       5.2862     -0.00000
     12       5.2952     -0.00000
 Fermi energy:         2.6047278973

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3979      1.00000
      2     -10.0033      1.00000
      3      -8.0637      1.00000
      4      -5.2022      1.00000
      5      -1.9172      1.00000
      6       2.0230      1.00016
      7       4.5133     -0.00000
      8       6.5173     -0.00000
      9       6.7219     -0.00000
     10      10.8398      0.00000
     11      10.8804      0.00000
     12      15.5277      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6313      1.00000
      3      -7.6887      1.00000
      4      -4.8177      1.00000
      5      -1.5385      1.00000
      6       2.3991      1.02770
      7       4.8306     -0.00000
      8       6.8250     -0.00000
      9       7.0217     -0.00000
     10      10.9099      0.00000
     11      11.1393      0.00000
     12      11.5659      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6313      1.00000
      3      -7.6887      1.00000
      4      -4.8177      1.00000
      5      -1.5385      1.00000
      6       2.3991      1.02770
      7       4.8306     -0.00000
      8       6.8250     -0.00000
      9       7.0217     -0.00000
     10      10.9099      0.00000
     11      11.1393      0.00000
     12      11.5659      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0279      1.00000
      2      -9.6313      1.00000
      3      -7.6887      1.00000
      4      -4.8177      1.00000
      5      -1.5385      1.00000
      6       2.3991      1.02770
      7       4.8306     -0.00000
      8       6.8250     -0.00000
      9       7.0217     -0.00000
     10      10.9099      0.00000
     11      11.1393      0.00000
     12      11.5659      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5147      1.00000
      3      -6.5640      1.00000
      4      -3.6703      1.00000
      5      -0.4153      1.00000
      6       3.4319     -0.00000
      7       5.6779     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8923     -0.00000
     11       8.1141      0.00000
     12       9.5462      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5147      1.00000
      3      -6.5640      1.00000
      4      -3.6703      1.00000
      5      -0.4153      1.00000
      6       3.4319     -0.00000
      7       5.6779     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8923     -0.00000
     11       8.1141      0.00000
     12       9.5462      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9176      1.00000
      2      -8.5147      1.00000
      3      -6.5640      1.00000
      4      -3.6703      1.00000
      5      -0.4153      1.00000
      6       3.4319     -0.00000
      7       5.6779     -0.00000
      8       6.6112     -0.00000
      9       7.7369     -0.00000
     10       7.8923     -0.00000
     11       8.1141      0.00000
     12       9.5462      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6502      1.00000
      3      -4.6908      1.00000
      4      -1.7948      1.00000
      5       1.2100      1.00000
      6       2.1574      1.00352
      7       3.4803     -0.00000
      8       5.2120     -0.00000
      9       5.3941     -0.00000
     10       7.3916     -0.00000
     11       7.8861     -0.00000
     12       9.5974      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6502      1.00000
      3      -4.6908      1.00000
      4      -1.7948      1.00000
      5       1.2100      1.00000
      6       2.1574      1.00352
      7       3.4803     -0.00000
      8       5.2120     -0.00000
      9       5.3941     -0.00000
     10       7.3916     -0.00000
     11       7.8861     -0.00000
     12       9.4652      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0642      1.00000
      2      -6.6502      1.00000
      3      -4.6908      1.00000
      4      -1.7948      1.00000
      5       1.2100      1.00000
      6       2.1574      1.00352
      7       3.4803     -0.00000
      8       5.2120     -0.00000
      9       5.3941     -0.00000
     10       7.3916     -0.00000
     11       7.8861     -0.00000
     12      10.0258      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4611      1.00000
      2      -4.0396      1.00000
      3      -2.1475      1.00000
      4      -2.1228      1.00000
      5      -0.7137      1.00000
      6       0.8892      1.00000
      7       1.6265      1.00000
      8       4.0329     -0.00000
      9       4.2685     -0.00000
     10       7.0501     -0.00000
     11       7.5259     -0.00000
     12       9.7535      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4611      1.00000
      2      -4.0396      1.00000
      3      -2.1475      1.00000
      4      -2.1228      1.00000
      5      -0.7137      1.00000
      6       0.8892      1.00000
      7       1.6265      1.00000
      8       4.0329     -0.00000
      9       4.2685     -0.00000
     10       7.0501     -0.00000
     11       7.5259     -0.00000
     12       9.7535      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4611      1.00000
      2      -4.0396      1.00000
      3      -2.1475      1.00000
      4      -2.1228      1.00000
      5      -0.7137      1.00000
      6       0.8892      1.00000
      7       1.6265      1.00000
      8       4.0329     -0.00000
      9       4.2685     -0.00000
     10       7.0501     -0.00000
     11       7.5259     -0.00000
     12       9.7535      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2878      1.00000
      2      -8.8870      1.00000
      3      -6.9390      1.00000
      4      -4.0519      1.00000
      5      -0.7870      1.00000
      6       3.1097     -0.00103
      7       5.4450     -0.00000
      8       7.3951     -0.00000
      9       7.5497     -0.00000
     10       9.2744      0.00000
     11       9.2826      0.00000
     12      10.2844      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2878      1.00000
      2      -8.8870      1.00000
      3      -6.9390      1.00000
      4      -4.0519      1.00000
      5      -0.7870      1.00000
      6       3.1097     -0.00103
      7       5.4450     -0.00000
      8       7.3951     -0.00000
      9       7.5497     -0.00000
     10       9.2744      0.00000
     11       9.2826      0.00000
     12      10.2853      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2878      1.00000
      2      -8.8870      1.00000
      3      -6.9390      1.00000
      4      -4.0519      1.00000
      5      -0.7870      1.00000
      6       3.1097     -0.00103
      7       5.4450     -0.00000
      8       7.3951     -0.00000
      9       7.5497     -0.00000
     10       9.2744      0.00000
     11       9.2826      0.00000
     12      10.2813      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3967      1.00000
      3      -5.4401      1.00000
      4      -2.5358      1.00000
      5       0.6738      1.00000
      6       4.0106     -0.00000
      7       4.9054     -0.00000
      8       5.9092     -0.00000
      9       6.6959     -0.00000
     10       7.4792     -0.00000
     11       7.6142     -0.00000
     12       8.7747      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3967      1.00000
      3      -5.4401      1.00000
      4      -2.5358      1.00000
      5       0.6738      1.00000
      6       4.0106     -0.00000
      7       4.9054     -0.00000
      8       5.9092     -0.00000
      9       6.6959     -0.00000
     10       7.4792     -0.00000
     11       7.6142     -0.00000
     12       8.7747      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3967      1.00000
      3      -5.4401      1.00000
      4      -2.5358      1.00000
      5       0.6738      1.00000
      6       4.0106     -0.00000
      7       4.9054     -0.00000
      8       5.9092     -0.00000
      9       6.6959     -0.00000
     10       7.4792     -0.00000
     11       7.6142     -0.00000
     12       8.7747      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3967      1.00000
      3      -5.4401      1.00000
      4      -2.5358      1.00000
      5       0.6738      1.00000
      6       4.0106     -0.00000
      7       4.9054     -0.00000
      8       5.9092     -0.00000
      9       6.6959     -0.00000
     10       7.4792     -0.00000
     11       7.6142     -0.00000
     12       8.7747      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3967      1.00000
      3      -5.4401      1.00000
      4      -2.5358      1.00000
      5       0.6738      1.00000
      6       4.0106     -0.00000
      7       4.9054     -0.00000
      8       5.9092     -0.00000
      9       6.6959     -0.00000
     10       7.4792     -0.00000
     11       7.6142     -0.00000
     12       8.7747      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8062      1.00000
      2      -7.3967      1.00000
      3      -5.4401      1.00000
      4      -2.5358      1.00000
      5       0.6738      1.00000
      6       4.0106     -0.00000
      7       4.9054     -0.00000
      8       5.9092     -0.00000
      9       6.6959     -0.00000
     10       7.4792     -0.00000
     11       7.6142     -0.00000
     12       8.7747      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1569      1.00000
      3      -3.2041      1.00000
      4      -0.4984      1.00000
      5       0.2128      1.00000
      6       1.6569      1.00000
      7       3.0292     -0.00526
      8       3.5813     -0.00000
      9       5.8325     -0.00000
     10       6.4416     -0.00000
     11       6.9455     -0.00000
     12       8.0675      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1569      1.00000
      3      -3.2041      1.00000
      4      -0.4984      1.00000
      5       0.2128      1.00000
      6       1.6569      1.00000
      7       3.0292     -0.00526
      8       3.5813     -0.00000
      9       5.8325     -0.00000
     10       6.4416     -0.00000
     11       6.9455     -0.00000
     12       8.0675      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1569      1.00000
      3      -3.2041      1.00000
      4      -0.4984      1.00000
      5       0.2128      1.00000
      6       1.6569      1.00000
      7       3.0292     -0.00526
      8       3.5813     -0.00000
      9       5.8325     -0.00000
     10       6.4416     -0.00000
     11       6.9455     -0.00000
     12       8.0675      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1569      1.00000
      3      -3.2041      1.00000
      4      -0.4984      1.00000
      5       0.2128      1.00000
      6       1.6569      1.00000
      7       3.0292     -0.00526
      8       3.5813     -0.00000
      9       5.8325     -0.00000
     10       6.4416     -0.00000
     11       6.9455     -0.00000
     12       8.0675      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1569      1.00000
      3      -3.2041      1.00000
      4      -0.4984      1.00000
      5       0.2128      1.00000
      6       1.6569      1.00000
      7       3.0292     -0.00526
      8       3.5813     -0.00000
      9       5.8325     -0.00000
     10       6.4416     -0.00000
     11       6.9455     -0.00000
     12       8.0675      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5780      1.00000
      2      -5.1569      1.00000
      3      -3.2041      1.00000
      4      -0.4984      1.00000
      5       0.2128      1.00000
      6       1.6569      1.00000
      7       3.0292     -0.00526
      8       3.5813     -0.00000
      9       5.8325     -0.00000
     10       6.4416     -0.00000
     11       6.9455     -0.00000
     12       8.0675      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6214      1.00000
      2      -3.5818      1.00000
      3      -2.2293      1.00000
      4      -2.1895      1.00000
      5      -0.5797      1.00000
      6       0.2947      1.00000
      7       2.6551      0.29300
      8       2.9961     -0.00909
      9       5.3591     -0.00000
     10       5.9395     -0.00000
     11       6.3312     -0.00000
     12       7.5895     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6214      1.00000
      2      -3.5818      1.00000
      3      -2.2293      1.00000
      4      -2.1895      1.00000
      5      -0.5797      1.00000
      6       0.2947      1.00000
      7       2.6551      0.29300
      8       2.9961     -0.00909
      9       5.3591     -0.00000
     10       5.9395     -0.00000
     11       6.3312     -0.00000
     12       7.5895     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6214      1.00000
      2      -3.5818      1.00000
      3      -2.2293      1.00000
      4      -2.1895      1.00000
      5      -0.5797      1.00000
      6       0.2947      1.00000
      7       2.6551      0.29300
      8       2.9961     -0.00909
      9       5.3591     -0.00000
     10       5.9395     -0.00000
     11       6.3312     -0.00000
     12       7.5895     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9503      1.00000
      2      -5.5306      1.00000
      3      -3.5744      1.00000
      4      -0.7080      1.00000
      5       2.1221      1.00171
      6       3.0152     -0.00661
      7       3.3527     -0.00000
      8       4.4421     -0.00000
      9       4.4718     -0.00000
     10       5.8856     -0.00000
     11       6.5819     -0.00000
     12       6.7191     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9503      1.00000
      2      -5.5306      1.00000
      3      -3.5744      1.00000
      4      -0.7080      1.00000
      5       2.1221      1.00171
      6       3.0152     -0.00661
      7       3.3527     -0.00000
      8       4.4421     -0.00000
      9       4.4718     -0.00000
     10       5.8856     -0.00000
     11       6.5819     -0.00000
     12       6.7191     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9503      1.00000
      2      -5.5306      1.00000
      3      -3.5744      1.00000
      4      -0.7080      1.00000
      5       2.1221      1.00171
      6       3.0152     -0.00661
      7       3.3527     -0.00000
      8       4.4421     -0.00000
      9       4.4718     -0.00000
     10       5.8856     -0.00000
     11       6.5819     -0.00000
     12       6.7191     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.9248      1.00000
      3      -1.0570      1.00000
      4      -1.0316      1.00000
      5       0.3695      1.00000
      6       1.7445      1.00000
      7       2.2470      1.01497
      8       2.6035      0.50319
      9       3.9097     -0.00000
     10       5.1526     -0.00000
     11       5.3999     -0.00000
     12       5.9546     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.9248      1.00000
      3      -1.0570      1.00000
      4      -1.0316      1.00000
      5       0.3695      1.00000
      6       1.7445      1.00000
      7       2.2470      1.01497
      8       2.6035      0.50320
      9       3.9097     -0.00000
     10       5.1526     -0.00000
     11       5.3999     -0.00000
     12       5.9546     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.9248      1.00000
      3      -1.0570      1.00000
      4      -1.0316      1.00000
      5       0.3695      1.00000
      6       1.7445      1.00000
      7       2.2470      1.01497
      8       2.6035      0.50320
      9       3.9097     -0.00000
     10       5.1526     -0.00000
     11       5.3999     -0.00000
     12       5.9546     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.9248      1.00000
      3      -1.0570      1.00000
      4      -1.0316      1.00000
      5       0.3695      1.00000
      6       1.7445      1.00000
      7       2.2470      1.01497
      8       2.6035      0.50319
      9       3.9097     -0.00000
     10       5.1526     -0.00000
     11       5.3999     -0.00000
     12       5.9546     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.9248      1.00000
      3      -1.0570      1.00000
      4      -1.0316      1.00000
      5       0.3695      1.00000
      6       1.7445      1.00000
      7       2.2470      1.01497
      8       2.6035      0.50320
      9       3.9097     -0.00000
     10       5.1526     -0.00000
     11       5.3999     -0.00000
     12       5.9546     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3458      1.00000
      2      -2.9248      1.00000
      3      -1.0570      1.00000
      4      -1.0316      1.00000
      5       0.3695      1.00000
      6       1.7445      1.00000
      7       2.2470      1.01497
      8       2.6035      0.50320
      9       3.9097     -0.00000
     10       5.1526     -0.00000
     11       5.3999     -0.00000
     12       5.9546     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4561      1.00000
      2      -1.3587      1.00000
      3      -1.3576      1.00000
      4      -0.0848      1.00000
      5      -0.0672      1.00000
      6       0.0037      1.00000
      7       1.6242      1.00000
      8       1.6256      1.00000
      9       3.1110     -0.00100
     10       4.9028     -0.00000
     11       5.2861     -0.00000
     12       5.2951     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.773   0.000   0.000
 -0.007  -0.012   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.559  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.773   0.000   0.000
 -0.007  -0.012   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.605 -61.747   0.000  -0.032   0.000  -0.000  -0.030  -0.000
-61.747  32.981  -0.000   0.009  -0.000  -0.000   0.017   0.000
  0.000  -0.000   2.121   0.000  -0.000  -0.329  -0.000   0.000
 -0.032   0.009   0.000   1.646   0.000  -0.000  -0.253   0.000
  0.000  -0.000  -0.000   0.000   2.121   0.000  -0.000  -0.329
 -0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.030   0.017  -0.000  -0.253  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 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      0.0014: real time      0.0015
    FORHF :  cpu time     79.5377: real time     80.1006
    FORNL :  cpu time      0.3278: real time      0.3326
    FORCOR:  cpu time      1.8791: real time      1.8900
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.105E-05 0.131E-05 0.156E+03   0.432E-13 0.303E-13 -.155E+03   -.117E-05 -.158E-05 -.126E+01
   0.342E-05 -.248E-05 0.538E+02   -.145E-12 -.898E-13 -.535E+02   -.403E-05 0.257E-05 -.315E+00
   0.119E-05 -.541E-05 -.534E+02   0.149E-12 0.912E-13 0.532E+02   -.133E-05 0.578E-05 0.243E+00
   -.240E-06 -.225E-05 -.157E+03   -.464E-13 -.269E-13 0.156E+03   0.484E-07 0.234E-05 0.133E+01
 -----------------------------------------------------------------------------------------------
   0.733E-05 -.840E-05 -.198E-01   0.721E-15 0.484E-14 0.000E+00   -.648E-05 0.911E-05 0.150E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.051716
      1.42873      0.82488      2.36164        -0.000001     -0.000001     -0.014659
      2.85746      1.64976      4.63528         0.000001      0.000001     -0.020695
      0.00000      0.00000      6.98373        -0.000000     -0.000000     -0.016362
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.018666


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88440759 eV

  energy  without entropy=      -10.87839539  energy(sigma->0) =      -10.88240352
 
 d Force =-0.1172468E-03[-0.126E-03,-0.108E-03]  d Energy =-0.1091070E-03-0.814E-05
 d Force = 0.3684564E+00[ 0.368E+00, 0.369E+00]  d Ewald  = 0.3684564E+00-0.480E-08


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


    POTLOK:  cpu time      1.8807: real time      1.8916


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.439E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.2276
 eigenvalue spectrum of G is 15.2276


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


    WAVPRE:  cpu time      0.0054: real time      0.0552
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0335: real time      0.0336
    POTLOK:  cpu time      1.8804: real time      1.8917
    EDDIAG:  cpu time     96.8464: real time     97.6471
    CHARGE:  cpu time      0.1312: real time      0.1325
 writing wavefunctions
     LOOP+:  cpu time   1171.3240: real time   1181.9049


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


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2194: real time      1.2248
    TRIAL :  cpu time     97.0334: real time     97.8368
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.0334: real time     99.8498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6753383E-02  (-0.4081812E-02)
 number of electron      12.0000000 magnetization      -0.0002277
 augmentation part       -0.0005578 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -515.82210457
  -exchange      EXHF   =        26.52400761
  -V(xc)+E(xc)   XCENC  =       -66.87677153
  PAW double counting   =     80298.54998029   -80217.78469191
  entropy T*S    EENTRO =        -0.00613582
  eigenvalues    EBANDS =       -35.55303501
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87764575 eV

  energy without entropy =      -10.87150993  energy(sigma->0) =      -10.87560047
  exchange ACFDT corr.  =        -0.00777914  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2173: real time      1.2226
    TRIAL :  cpu time     97.0002: real time     97.8065
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1317: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     98.9944: real time     99.8127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2370839E-02  (-0.2453698E-02)
 number of electron      12.0000000 magnetization      -0.0002300
 augmentation part       -0.0005324 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.27445030
  -exchange      EXHF   =        26.52745981
  -V(xc)+E(xc)   XCENC  =       -66.87558371
  PAW double counting   =     80303.15836386   -80222.39315160
  entropy T*S    EENTRO =        -0.00614205
  eigenvalues    EBANDS =       -35.10761947
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88001659 eV

  energy without entropy =      -10.87387454  energy(sigma->0) =      -10.87796924
  exchange ACFDT corr.  =        -0.00774246  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2198: real time      1.2252
    TRIAL :  cpu time     97.0719: real time     97.8817
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.0686: real time     99.8905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2006858E-02  (-0.1778554E-02)
 number of electron      12.0000000 magnetization      -0.0002332
 augmentation part       -0.0005041 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.60068425
  -exchange      EXHF   =        26.53042039
  -V(xc)+E(xc)   XCENC  =       -66.87455283
  PAW double counting   =     80310.78143857   -80230.01622638
  entropy T*S    EENTRO =        -0.00615119
  eigenvalues    EBANDS =       -34.78737754
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88202344 eV

  energy without entropy =      -10.87587226  energy(sigma->0) =      -10.87997305
  exchange ACFDT corr.  =        -0.00771365  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2251: real time      1.2305
    TRIAL :  cpu time     96.9743: real time     97.7856
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     98.9761: real time     99.7997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201827E-02  (-0.1004978E-02)
 number of electron      12.0000000 magnetization      -0.0002369
 augmentation part       -0.0004775 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.62325535
  -exchange      EXHF   =        26.53142561
  -V(xc)+E(xc)   XCENC  =       -66.87419578
  PAW double counting   =     80317.86164464   -80237.09636252
  entropy T*S    EENTRO =        -0.00615811
  eigenvalues    EBANDS =       -34.76743131
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88322527 eV

  energy without entropy =      -10.87706717  energy(sigma->0) =      -10.88117257
  exchange ACFDT corr.  =        -0.00770929  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6476
    SETDIJ:  cpu time      1.2353: real time      1.2407
    TRIAL :  cpu time     96.9463: real time     97.7540
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     98.9577: real time     99.7778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7790078E-03  (-0.4964788E-03)
 number of electron      12.0000000 magnetization      -0.0002406
 augmentation part       -0.0004556 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.49038722
  -exchange      EXHF   =        26.53107470
  -V(xc)+E(xc)   XCENC  =       -66.87431864
  PAW double counting   =     80325.68582944   -80244.92045592
  entropy T*S    EENTRO =        -0.00615853
  eigenvalues    EBANDS =       -34.90068916
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88400428 eV

  energy without entropy =      -10.87784575  energy(sigma->0) =      -10.88195144
  exchange ACFDT corr.  =        -0.00771921  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6477
    SETDIJ:  cpu time      1.2384: real time      1.2439
    TRIAL :  cpu time     97.0147: real time     97.8236
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.0292: real time     99.8505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3368927E-03  (-0.3030785E-03)
 number of electron      12.0000000 magnetization      -0.0002444
 augmentation part       -0.0004391 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.39743340
  -exchange      EXHF   =        26.53050167
  -V(xc)+E(xc)   XCENC  =       -66.87452310
  PAW double counting   =     80334.96954848   -80254.20409130
  entropy T*S    EENTRO =        -0.00615421
  eigenvalues    EBANDS =       -34.99328561
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88434117 eV

  energy without entropy =      -10.87818696  energy(sigma->0) =      -10.88228977
  exchange ACFDT corr.  =        -0.00772318  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2339: real time      1.2394
    TRIAL :  cpu time     97.0819: real time     97.8897
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.0929: real time     99.9129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2299121E-03  (-0.1469239E-03)
 number of electron      12.0000000 magnetization      -0.0002482
 augmentation part       -0.0004278 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.39888088
  -exchange      EXHF   =        26.53024393
  -V(xc)+E(xc)   XCENC  =       -66.87462393
  PAW double counting   =     80345.43902992   -80264.67351408
  entropy T*S    EENTRO =        -0.00615021
  eigenvalues    EBANDS =       -34.99177247
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88457108 eV

  energy without entropy =      -10.87842087  energy(sigma->0) =      -10.88252101
  exchange ACFDT corr.  =        -0.00771657  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2373: real time      1.2429
    TRIAL :  cpu time     96.8878: real time     97.6905
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1309: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     98.9003: real time     99.7153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088770E-03  (-0.1016171E-03)
 number of electron      12.0000000 magnetization      -0.0002522
 augmentation part       -0.0004199 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.43586848
  -exchange      EXHF   =        26.53022395
  -V(xc)+E(xc)   XCENC  =       -66.87464577
  PAW double counting   =     80355.77168219   -80275.00618409
  entropy T*S    EENTRO =        -0.00614902
  eigenvalues    EBANDS =       -34.95483818
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88467996 eV

  energy without entropy =      -10.87853094  energy(sigma->0) =      -10.88263029
  exchange ACFDT corr.  =        -0.00770826  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time     97.0761: real time     97.8848
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.0911: real time     99.9122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7784265E-04  (-0.5201367E-04)
 number of electron      12.0000000 magnetization      -0.0002562
 augmentation part       -0.0004135 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.45140285
  -exchange      EXHF   =        26.53024071
  -V(xc)+E(xc)   XCENC  =       -66.87465139
  PAW double counting   =     80365.25599258   -80284.49054341
  entropy T*S    EENTRO =        -0.00615001
  eigenvalues    EBANDS =       -34.93934504
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88475780 eV

  energy without entropy =      -10.87860779  energy(sigma->0) =      -10.88270780
  exchange ACFDT corr.  =        -0.00770407  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2374: real time      1.2432
    TRIAL :  cpu time     96.8968: real time     97.7079
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1313: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     98.9104: real time     99.7344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4261718E-04  (-0.3633227E-04)
 number of electron      12.0000000 magnetization      -0.0002603
 augmentation part       -0.0004073 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.43994072
  -exchange      EXHF   =        26.53021792
  -V(xc)+E(xc)   XCENC  =       -66.87466416
  PAW double counting   =     80374.34768050   -80293.58221557
  entropy T*S    EENTRO =        -0.00615146
  eigenvalues    EBANDS =       -34.95082901
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88480042 eV

  energy without entropy =      -10.87864896  energy(sigma->0) =      -10.88274993
  exchange ACFDT corr.  =        -0.00770288  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2384: real time      1.2439
    TRIAL :  cpu time     97.1124: real time     97.9189
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.1285: real time     99.9474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2768800E-04  (-0.1695114E-04)
 number of electron      12.0000000 magnetization      -0.0002645
 augmentation part       -0.0004011 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.42503879
  -exchange      EXHF   =        26.53020074
  -V(xc)+E(xc)   XCENC  =       -66.87467044
  PAW double counting   =     80383.83936836   -80303.07386229
  entropy T*S    EENTRO =        -0.00615232
  eigenvalues    EBANDS =       -34.96577486
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88482811 eV

  energy without entropy =      -10.87867579  energy(sigma->0) =      -10.88277734
  exchange ACFDT corr.  =        -0.00770378  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2389: real time      1.2443
    TRIAL :  cpu time     96.8706: real time     97.6710
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     98.8853: real time     99.6979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411994E-04  (-0.1131280E-04)
 number of electron      12.0000000 magnetization      -0.0002688
 augmentation part       -0.0003956 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.42293903
  -exchange      EXHF   =        26.53022975
  -V(xc)+E(xc)   XCENC  =       -66.87465750
  PAW double counting   =     80394.41391818   -80313.64844855
  entropy T*S    EENTRO =        -0.00615243
  eigenvalues    EBANDS =       -34.96789339
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88484223 eV

  energy without entropy =      -10.87868980  energy(sigma->0) =      -10.88279142
  exchange ACFDT corr.  =        -0.00770273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6475
    SETDIJ:  cpu time      1.2376: real time      1.2431
    TRIAL :  cpu time     97.0126: real time     97.8252
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.8751: real time     97.6561
    CHARGE:  cpu time      0.1310: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time    195.9008: real time    197.5068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8783885E-05  (-0.6012400E-05)
 number of electron      12.0000000 magnetization      -0.0002731
 augmentation part       -0.0003911 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.18166748
  -Hartree energ DENC   =      -516.43078628
  -exchange      EXHF   =        26.53030669
  -V(xc)+E(xc)   XCENC  =       -66.87463613
  PAW double counting   =     80404.52101355   -80323.75556881
  entropy T*S    EENTRO =        -0.00615216
  eigenvalues    EBANDS =       -34.96010138
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88485101 eV

  energy without entropy =      -10.87869885  energy(sigma->0) =      -10.88280029
  exchange ACFDT corr.  =        -0.00770060  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9637


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4755       2 -70.3779       3 -70.3802       4 -70.4807
 
 
 
 E-fermi :   2.6035     XC(G=0):  -4.7713     alpha+bet : -8.1680

 Fermi energy:         2.6034661116

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4111      1.00000
      2     -10.0139      1.00000
      3      -8.0664      1.00000
      4      -5.1938      1.00000
      5      -1.9150      1.00000
      6       2.0375      1.00023
      7       4.5198     -0.00000
      8       6.5194     -0.00000
      9       6.7292     -0.00000
     10      10.8458      0.00000
     11      10.8818      0.00000
     12      15.4753      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0412      1.00000
      2      -9.6419      1.00000
      3      -7.6915      1.00000
      4      -4.8092      1.00000
      5      -1.5363      1.00000
      6       2.4131      1.01970
      7       4.8370     -0.00000
      8       6.8269     -0.00000
      9       7.0287     -0.00000
     10      10.9083      0.00000
     11      11.1410      0.00000
     12      11.5606      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0412      1.00000
      2      -9.6419      1.00000
      3      -7.6915      1.00000
      4      -4.8092      1.00000
      5      -1.5363      1.00000
      6       2.4131      1.01970
      7       4.8370     -0.00000
      8       6.8269     -0.00000
      9       7.0287     -0.00000
     10      10.9083      0.00000
     11      11.1410      0.00000
     12      11.5606      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0412      1.00000
      2      -9.6419      1.00000
      3      -7.6915      1.00000
      4      -4.8092      1.00000
      5      -1.5363      1.00000
      6       2.4131      1.01970
      7       4.8370     -0.00000
      8       6.8269     -0.00000
      9       7.0287     -0.00000
     10      10.9083      0.00000
     11      11.1410      0.00000
     12      11.5606      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.5254      1.00000
      3      -6.5669      1.00000
      4      -3.6617      1.00000
      5      -0.4133      1.00000
      6       3.4441     -0.00000
      7       5.6819     -0.00000
      8       6.6017     -0.00000
      9       7.7359     -0.00000
     10       7.8882     -0.00000
     11       8.1171      0.00000
     12       9.5436      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.5254      1.00000
      3      -6.5669      1.00000
      4      -3.6617      1.00000
      5      -0.4133      1.00000
      6       3.4441     -0.00000
      7       5.6819     -0.00000
      8       6.6017     -0.00000
      9       7.7359     -0.00000
     10       7.8882     -0.00000
     11       8.1171      0.00000
     12       9.5436      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9309      1.00000
      2      -8.5254      1.00000
      3      -6.5669      1.00000
      4      -3.6617      1.00000
      5      -0.4133      1.00000
      6       3.4441     -0.00000
      7       5.6819     -0.00000
      8       6.6017     -0.00000
      9       7.7359     -0.00000
     10       7.8882     -0.00000
     11       8.1171      0.00000
     12       9.5436      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0778      1.00000
      2      -6.6612      1.00000
      3      -4.6939      1.00000
      4      -1.7864      1.00000
      5       1.2074      1.00000
      6       2.1482      1.00297
      7       3.4701     -0.00000
      8       5.2129     -0.00000
      9       5.4023     -0.00000
     10       7.3973     -0.00000
     11       7.8937     -0.00000
     12      10.1653      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0778      1.00000
      2      -6.6612      1.00000
      3      -4.6939      1.00000
      4      -1.7864      1.00000
      5       1.2074      1.00000
      6       2.1482      1.00297
      7       3.4701     -0.00000
      8       5.2129     -0.00000
      9       5.4023     -0.00000
     10       7.3973     -0.00000
     11       7.8937     -0.00000
     12       9.9842      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0778      1.00000
      2      -6.6612      1.00000
      3      -4.6939      1.00000
      4      -1.7864      1.00000
      5       1.2074      1.00000
      6       2.1482      1.00297
      7       3.4701     -0.00000
      8       5.2129     -0.00000
      9       5.4023     -0.00000
     10       7.3973     -0.00000
     11       7.8937     -0.00000
     12      10.2416      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4750      1.00000
      2      -4.0508      1.00000
      3      -2.1569      1.00000
      4      -2.1317      1.00000
      5      -0.7234      1.00000
      6       0.8938      1.00000
      7       1.6274      1.00000
      8       4.0353     -0.00000
      9       4.2766     -0.00000
     10       7.0535     -0.00000
     11       7.5367     -0.00000
     12       9.7398      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4750      1.00000
      2      -4.0508      1.00000
      3      -2.1569      1.00000
      4      -2.1317      1.00000
      5      -0.7234      1.00000
      6       0.8938      1.00000
      7       1.6274      1.00000
      8       4.0353     -0.00000
      9       4.2766     -0.00000
     10       7.0535     -0.00000
     11       7.5367     -0.00000
     12       9.7398      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4750      1.00000
      2      -4.0508      1.00000
      3      -2.1569      1.00000
      4      -2.1317      1.00000
      5      -0.7234      1.00000
      6       0.8938      1.00000
      7       1.6274      1.00000
      8       4.0353     -0.00000
      9       4.2766     -0.00000
     10       7.0535     -0.00000
     11       7.5367     -0.00000
     12       9.7398      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3011      1.00000
      2      -8.8978      1.00000
      3      -6.9419      1.00000
      4      -4.0434      1.00000
      5      -0.7850      1.00000
      6       3.1229     -0.00075
      7       5.4510     -0.00000
      8       7.3963     -0.00000
      9       7.5544     -0.00000
     10       9.2674      0.00000
     11       9.2680      0.00000
     12      10.2731      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3011      1.00000
      2      -8.8978      1.00000
      3      -6.9419      1.00000
      4      -4.0434      1.00000
      5      -0.7850      1.00000
      6       3.1229     -0.00075
      7       5.4510     -0.00000
      8       7.3963     -0.00000
      9       7.5544     -0.00000
     10       9.2674      0.00000
     11       9.2680      0.00000
     12      10.2732      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3011      1.00000
      2      -8.8978      1.00000
      3      -6.9419      1.00000
      4      -4.0434      1.00000
      5      -0.7850      1.00000
      6       3.1229     -0.00075
      7       5.4510     -0.00000
      8       7.3963     -0.00000
      9       7.5544     -0.00000
     10       9.2674      0.00000
     11       9.2680      0.00000
     12      10.2731      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8197      1.00000
      2      -7.4076      1.00000
      3      -5.4431      1.00000
      4      -2.5272      1.00000
      5       0.6755      1.00000
      6       4.0088     -0.00000
      7       4.9046     -0.00000
      8       5.9003     -0.00000
      9       6.6998     -0.00000
     10       7.4717     -0.00000
     11       7.6069     -0.00000
     12       8.7682      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8197      1.00000
      2      -7.4076      1.00000
      3      -5.4431      1.00000
      4      -2.5272      1.00000
      5       0.6755      1.00000
      6       4.0088     -0.00000
      7       4.9046     -0.00000
      8       5.9003     -0.00000
      9       6.6998     -0.00000
     10       7.4717     -0.00000
     11       7.6069     -0.00000
     12       8.7682      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8197      1.00000
      2      -7.4076      1.00000
      3      -5.4431      1.00000
      4      -2.5272      1.00000
      5       0.6755      1.00000
      6       4.0088     -0.00000
      7       4.9046     -0.00000
      8       5.9003     -0.00000
      9       6.6998     -0.00000
     10       7.4717     -0.00000
     11       7.6069     -0.00000
     12       8.7682      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8197      1.00000
      2      -7.4076      1.00000
      3      -5.4431      1.00000
      4      -2.5272      1.00000
      5       0.6755      1.00000
      6       4.0088     -0.00000
      7       4.9046     -0.00000
      8       5.9003     -0.00000
      9       6.6998     -0.00000
     10       7.4717     -0.00000
     11       7.6069     -0.00000
     12       8.7682      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8197      1.00000
      2      -7.4076      1.00000
      3      -5.4431      1.00000
      4      -2.5272      1.00000
      5       0.6755      1.00000
      6       4.0088     -0.00000
      7       4.9046     -0.00000
      8       5.9003     -0.00000
      9       6.6998     -0.00000
     10       7.4717     -0.00000
     11       7.6069     -0.00000
     12       8.7682      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8197      1.00000
      2      -7.4076      1.00000
      3      -5.4431      1.00000
      4      -2.5272      1.00000
      5       0.6755      1.00000
      6       4.0088     -0.00000
      7       4.9046     -0.00000
      8       5.9003     -0.00000
      9       6.6998     -0.00000
     10       7.4717     -0.00000
     11       7.6069     -0.00000
     12       8.7682      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5918      1.00000
      2      -5.1681      1.00000
      3      -3.2076      1.00000
      4      -0.4957      1.00000
      5       0.2031      1.00000
      6       1.6480      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8313     -0.00000
     10       6.4467     -0.00000
     11       6.9457     -0.00000
     12       8.0621     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5918      1.00000
      2      -5.1681      1.00000
      3      -3.2076      1.00000
      4      -0.4957      1.00000
      5       0.2031      1.00000
      6       1.6480      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8313     -0.00000
     10       6.4467     -0.00000
     11       6.9457     -0.00000
     12       8.0621     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5918      1.00000
      2      -5.1681      1.00000
      3      -3.2076      1.00000
      4      -0.4957      1.00000
      5       0.2031      1.00000
      6       1.6480      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8313     -0.00000
     10       6.4467     -0.00000
     11       6.9457     -0.00000
     12       8.0621     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5918      1.00000
      2      -5.1681      1.00000
      3      -3.2076      1.00000
      4      -0.4957      1.00000
      5       0.2031      1.00000
      6       1.6480      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8313     -0.00000
     10       6.4467     -0.00000
     11       6.9457     -0.00000
     12       8.0621     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5918      1.00000
      2      -5.1681      1.00000
      3      -3.2076      1.00000
      4      -0.4957      1.00000
      5       0.2031      1.00000
      6       1.6480      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8313     -0.00000
     10       6.4467     -0.00000
     11       6.9457     -0.00000
     12       8.0621     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5918      1.00000
      2      -5.1681      1.00000
      3      -3.2076      1.00000
      4      -0.4957      1.00000
      5       0.2031      1.00000
      6       1.6480      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8313     -0.00000
     10       6.4467     -0.00000
     11       6.9457     -0.00000
     12       8.0621     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6355      1.00000
      2      -3.5961      1.00000
      3      -2.2406      1.00000
      4      -2.2014      1.00000
      5      -0.5846      1.00000
      6       0.2934      1.00000
      7       2.6638      0.25849
      8       3.0040     -0.00797
      9       5.3561     -0.00000
     10       5.9424     -0.00000
     11       6.3221     -0.00000
     12       7.5805     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6355      1.00000
      2      -3.5961      1.00000
      3      -2.2406      1.00000
      4      -2.2014      1.00000
      5      -0.5846      1.00000
      6       0.2934      1.00000
      7       2.6638      0.25850
      8       3.0040     -0.00797
      9       5.3561     -0.00000
     10       5.9424     -0.00000
     11       6.3221     -0.00000
     12       7.5805     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6355      1.00000
      2      -3.5961      1.00000
      3      -2.2406      1.00000
      4      -2.2014      1.00000
      5      -0.5846      1.00000
      6       0.2934      1.00000
      7       2.6638      0.25849
      8       3.0040     -0.00797
      9       5.3561     -0.00000
     10       5.9424     -0.00000
     11       6.3221     -0.00000
     12       7.5805     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.5418      1.00000
      3      -3.5778      1.00000
      4      -0.7001      1.00000
      5       2.1173      1.00157
      6       3.0019     -0.00816
      7       3.3443     -0.00000
      8       4.4311     -0.00000
      9       4.4615     -0.00000
     10       5.8825     -0.00000
     11       6.5936     -0.00000
     12       6.7176     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.5418      1.00000
      3      -3.5778      1.00000
      4      -0.7001      1.00000
      5       2.1173      1.00157
      6       3.0019     -0.00816
      7       3.3443     -0.00000
      8       4.4311     -0.00000
      9       4.4615     -0.00000
     10       5.8825     -0.00000
     11       6.5936     -0.00000
     12       6.7176     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.5418      1.00000
      3      -3.5778      1.00000
      4      -0.7001      1.00000
      5       2.1173      1.00157
      6       3.0019     -0.00816
      7       3.3443     -0.00000
      8       4.4311     -0.00000
      9       4.4615     -0.00000
     10       5.8825     -0.00000
     11       6.5936     -0.00000
     12       6.7176     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -2.9365      1.00000
      3      -1.0615      1.00000
      4      -1.0466      1.00000
      5       0.3594      1.00000
      6       1.7433      1.00000
      7       2.2394      1.01364
      8       2.5976      0.52441
      9       3.9038     -0.00000
     10       5.1546     -0.00000
     11       5.4035     -0.00000
     12       5.9554     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -2.9365      1.00000
      3      -1.0615      1.00000
      4      -1.0466      1.00000
      5       0.3594      1.00000
      6       1.7433      1.00000
      7       2.2394      1.01364
      8       2.5976      0.52442
      9       3.9038     -0.00000
     10       5.1546     -0.00000
     11       5.4035     -0.00000
     12       5.9554     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -2.9365      1.00000
      3      -1.0615      1.00000
      4      -1.0466      1.00000
      5       0.3594      1.00000
      6       1.7433      1.00000
      7       2.2394      1.01364
      8       2.5976      0.52441
      9       3.9038     -0.00000
     10       5.1546     -0.00000
     11       5.4035     -0.00000
     12       5.9554     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -2.9365      1.00000
      3      -1.0615      1.00000
      4      -1.0466      1.00000
      5       0.3594      1.00000
      6       1.7433      1.00000
      7       2.2394      1.01364
      8       2.5976      0.52442
      9       3.9038     -0.00000
     10       5.1546     -0.00000
     11       5.4035     -0.00000
     12       5.9554     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -2.9365      1.00000
      3      -1.0615      1.00000
      4      -1.0466      1.00000
      5       0.3594      1.00000
      6       1.7433      1.00000
      7       2.2394      1.01364
      8       2.5976      0.52441
      9       3.9038     -0.00000
     10       5.1546     -0.00000
     11       5.4035     -0.00000
     12       5.9554     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3602      1.00000
      2      -2.9365      1.00000
      3      -1.0615      1.00000
      4      -1.0466      1.00000
      5       0.3594      1.00000
      6       1.7433      1.00000
      7       2.2394      1.01364
      8       2.5976      0.52441
      9       3.9038     -0.00000
     10       5.1546     -0.00000
     11       5.4035     -0.00000
     12       5.9554     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4708      1.00000
      2      -1.3732      1.00000
      3      -1.3729      1.00000
      4      -0.0886      1.00000
      5      -0.0880      1.00000
      6      -0.0093      1.00000
      7       1.6195      1.00000
      8       1.6217      1.00000
      9       3.1105     -0.00099
     10       4.9100     -0.00000
     11       5.2988     -0.00000
     12       5.3003     -0.00000
 Fermi energy:         2.6034661116

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4113      1.00000
      2     -10.0140      1.00000
      3      -8.0665      1.00000
      4      -5.1939      1.00000
      5      -1.9151      1.00000
      6       2.0374      1.00023
      7       4.5198     -0.00000
      8       6.5193     -0.00000
      9       6.7291     -0.00000
     10      10.8457      0.00000
     11      10.8818      0.00000
     12      15.5122      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.6420      1.00000
      3      -7.6916      1.00000
      4      -4.8094      1.00000
      5      -1.5365      1.00000
      6       2.4130      1.01976
      7       4.8370     -0.00000
      8       6.8269     -0.00000
      9       7.0287     -0.00000
     10      10.9082      0.00000
     11      11.1410      0.00000
     12      11.5605      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.6420      1.00000
      3      -7.6916      1.00000
      4      -4.8094      1.00000
      5      -1.5365      1.00000
      6       2.4130      1.01976
      7       4.8370     -0.00000
      8       6.8269     -0.00000
      9       7.0287     -0.00000
     10      10.9082      0.00000
     11      11.1410      0.00000
     12      11.5605      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0413      1.00000
      2      -9.6420      1.00000
      3      -7.6916      1.00000
      4      -4.8094      1.00000
      5      -1.5365      1.00000
      6       2.4130      1.01976
      7       4.8370     -0.00000
      8       6.8269     -0.00000
      9       7.0287     -0.00000
     10      10.9082      0.00000
     11      11.1410      0.00000
     12      11.5605      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.5255      1.00000
      3      -6.5671      1.00000
      4      -3.6620      1.00000
      5      -0.4135      1.00000
      6       3.4440     -0.00000
      7       5.6818     -0.00000
      8       6.6016     -0.00000
      9       7.7359     -0.00000
     10       7.8881     -0.00000
     11       8.1170      0.00000
     12       9.5435      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.5255      1.00000
      3      -6.5671      1.00000
      4      -3.6620      1.00000
      5      -0.4135      1.00000
      6       3.4440     -0.00000
      7       5.6818     -0.00000
      8       6.6016     -0.00000
      9       7.7359     -0.00000
     10       7.8881     -0.00000
     11       8.1170      0.00000
     12       9.5435      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.5255      1.00000
      3      -6.5671      1.00000
      4      -3.6620      1.00000
      5      -0.4135      1.00000
      6       3.4440     -0.00000
      7       5.6818     -0.00000
      8       6.6016     -0.00000
      9       7.7359     -0.00000
     10       7.8881     -0.00000
     11       8.1170      0.00000
     12       9.5435      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0779      1.00000
      2      -6.6613      1.00000
      3      -4.6941      1.00000
      4      -1.7866      1.00000
      5       1.2073      1.00000
      6       2.1481      1.00296
      7       3.4700     -0.00000
      8       5.2127     -0.00000
      9       5.4022     -0.00000
     10       7.3973     -0.00000
     11       7.8936     -0.00000
     12       9.3292      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0779      1.00000
      2      -6.6613      1.00000
      3      -4.6941      1.00000
      4      -1.7866      1.00000
      5       1.2073      1.00000
      6       2.1481      1.00296
      7       3.4700     -0.00000
      8       5.2127     -0.00000
      9       5.4022     -0.00000
     10       7.3973     -0.00000
     11       7.8936     -0.00000
     12       9.3074      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0779      1.00000
      2      -6.6613      1.00000
      3      -4.6941      1.00000
      4      -1.7866      1.00000
      5       1.2073      1.00000
      6       2.1481      1.00296
      7       3.4700     -0.00000
      8       5.2127     -0.00000
      9       5.4022     -0.00000
     10       7.3973     -0.00000
     11       7.8936     -0.00000
     12       9.8498      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4752      1.00000
      2      -4.0510      1.00000
      3      -2.1571      1.00000
      4      -2.1318      1.00000
      5      -0.7235      1.00000
      6       0.8937      1.00000
      7       1.6271      1.00000
      8       4.0352     -0.00000
      9       4.2764     -0.00000
     10       7.0534     -0.00000
     11       7.5366     -0.00000
     12       9.7397      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4752      1.00000
      2      -4.0510      1.00000
      3      -2.1571      1.00000
      4      -2.1318      1.00000
      5      -0.7235      1.00000
      6       0.8937      1.00000
      7       1.6271      1.00000
      8       4.0352     -0.00000
      9       4.2764     -0.00000
     10       7.0534     -0.00000
     11       7.5366     -0.00000
     12       9.7397      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4752      1.00000
      2      -4.0510      1.00000
      3      -2.1571      1.00000
      4      -2.1318      1.00000
      5      -0.7235      1.00000
      6       0.8937      1.00000
      7       1.6271      1.00000
      8       4.0352     -0.00000
      9       4.2764     -0.00000
     10       7.0534     -0.00000
     11       7.5366     -0.00000
     12       9.7397      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3013      1.00000
      2      -8.8979      1.00000
      3      -6.9420      1.00000
      4      -4.0436      1.00000
      5      -0.7851      1.00000
      6       3.1228     -0.00075
      7       5.4509     -0.00000
      8       7.3962     -0.00000
      9       7.5543     -0.00000
     10       9.2673      0.00000
     11       9.2679      0.00000
     12      10.2733      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3013      1.00000
      2      -8.8979      1.00000
      3      -6.9420      1.00000
      4      -4.0436      1.00000
      5      -0.7851      1.00000
      6       3.1228     -0.00075
      7       5.4509     -0.00000
      8       7.3962     -0.00000
      9       7.5543     -0.00000
     10       9.2673      0.00000
     11       9.2679      0.00000
     12      10.2735      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3013      1.00000
      2      -8.8979      1.00000
      3      -6.9420      1.00000
      4      -4.0436      1.00000
      5      -0.7851      1.00000
      6       3.1228     -0.00075
      7       5.4509     -0.00000
      8       7.3962     -0.00000
      9       7.5543     -0.00000
     10       9.2673      0.00000
     11       9.2679      0.00000
     12      10.2733      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -7.4077      1.00000
      3      -5.4433      1.00000
      4      -2.5274      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9044     -0.00000
      8       5.9002     -0.00000
      9       6.6998     -0.00000
     10       7.4716     -0.00000
     11       7.6068     -0.00000
     12       8.7681      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -7.4077      1.00000
      3      -5.4433      1.00000
      4      -2.5274      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9044     -0.00000
      8       5.9002     -0.00000
      9       6.6998     -0.00000
     10       7.4716     -0.00000
     11       7.6068     -0.00000
     12       8.7681      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -7.4077      1.00000
      3      -5.4433      1.00000
      4      -2.5274      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9044     -0.00000
      8       5.9002     -0.00000
      9       6.6998     -0.00000
     10       7.4716     -0.00000
     11       7.6068     -0.00000
     12       8.7681      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -7.4077      1.00000
      3      -5.4433      1.00000
      4      -2.5274      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9044     -0.00000
      8       5.9002     -0.00000
      9       6.6998     -0.00000
     10       7.4716     -0.00000
     11       7.6068     -0.00000
     12       8.7681      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -7.4077      1.00000
      3      -5.4433      1.00000
      4      -2.5274      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9044     -0.00000
      8       5.9002     -0.00000
      9       6.6998     -0.00000
     10       7.4716     -0.00000
     11       7.6068     -0.00000
     12       8.7681      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8198      1.00000
      2      -7.4077      1.00000
      3      -5.4433      1.00000
      4      -2.5274      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9044     -0.00000
      8       5.9002     -0.00000
      9       6.6998     -0.00000
     10       7.4716     -0.00000
     11       7.6068     -0.00000
     12       8.7681      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5919      1.00000
      2      -5.1683      1.00000
      3      -3.2078      1.00000
      4      -0.4960      1.00000
      5       0.2029      1.00000
      6       1.6479      1.00000
      7       3.0299     -0.00511
      8       3.5781     -0.00000
      9       5.8311     -0.00000
     10       6.4465     -0.00000
     11       6.9455     -0.00000
     12       8.0620     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5919      1.00000
      2      -5.1683      1.00000
      3      -3.2078      1.00000
      4      -0.4960      1.00000
      5       0.2029      1.00000
      6       1.6479      1.00000
      7       3.0299     -0.00511
      8       3.5781     -0.00000
      9       5.8311     -0.00000
     10       6.4465     -0.00000
     11       6.9455     -0.00000
     12       8.0620     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5919      1.00000
      2      -5.1683      1.00000
      3      -3.2078      1.00000
      4      -0.4960      1.00000
      5       0.2029      1.00000
      6       1.6479      1.00000
      7       3.0299     -0.00511
      8       3.5781     -0.00000
      9       5.8311     -0.00000
     10       6.4465     -0.00000
     11       6.9455     -0.00000
     12       8.0620     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5919      1.00000
      2      -5.1683      1.00000
      3      -3.2078      1.00000
      4      -0.4960      1.00000
      5       0.2029      1.00000
      6       1.6479      1.00000
      7       3.0299     -0.00511
      8       3.5781     -0.00000
      9       5.8311     -0.00000
     10       6.4465     -0.00000
     11       6.9455     -0.00000
     12       8.0620     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5919      1.00000
      2      -5.1683      1.00000
      3      -3.2078      1.00000
      4      -0.4960      1.00000
      5       0.2029      1.00000
      6       1.6479      1.00000
      7       3.0299     -0.00511
      8       3.5781     -0.00000
      9       5.8311     -0.00000
     10       6.4465     -0.00000
     11       6.9455     -0.00000
     12       8.0620     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5919      1.00000
      2      -5.1683      1.00000
      3      -3.2078      1.00000
      4      -0.4960      1.00000
      5       0.2029      1.00000
      6       1.6479      1.00000
      7       3.0299     -0.00511
      8       3.5781     -0.00000
      9       5.8311     -0.00000
     10       6.4465     -0.00000
     11       6.9455     -0.00000
     12       8.0620     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6356      1.00000
      2      -3.5962      1.00000
      3      -2.2409      1.00000
      4      -2.2015      1.00000
      5      -0.5848      1.00000
      6       0.2931      1.00000
      7       2.6634      0.25986
      8       3.0038     -0.00798
      9       5.3559     -0.00000
     10       5.9423     -0.00000
     11       6.3220     -0.00000
     12       7.5804     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6356      1.00000
      2      -3.5962      1.00000
      3      -2.2409      1.00000
      4      -2.2015      1.00000
      5      -0.5848      1.00000
      6       0.2931      1.00000
      7       2.6634      0.25986
      8       3.0038     -0.00798
      9       5.3559     -0.00000
     10       5.9423     -0.00000
     11       6.3220     -0.00000
     12       7.5804     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6356      1.00000
      2      -3.5962      1.00000
      3      -2.2409      1.00000
      4      -2.2015      1.00000
      5      -0.5848      1.00000
      6       0.2931      1.00000
      7       2.6634      0.25986
      8       3.0038     -0.00798
      9       5.3559     -0.00000
     10       5.9423     -0.00000
     11       6.3220     -0.00000
     12       7.5804     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9643      1.00000
      2      -5.5420      1.00000
      3      -3.5780      1.00000
      4      -0.7003      1.00000
      5       2.1172      1.00157
      6       3.0017     -0.00818
      7       3.3441     -0.00000
      8       4.4310     -0.00000
      9       4.4614     -0.00000
     10       5.8824     -0.00000
     11       6.5935     -0.00000
     12       6.7175     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9643      1.00000
      2      -5.5420      1.00000
      3      -3.5780      1.00000
      4      -0.7003      1.00000
      5       2.1172      1.00157
      6       3.0017     -0.00818
      7       3.3441     -0.00000
      8       4.4310     -0.00000
      9       4.4614     -0.00000
     10       5.8824     -0.00000
     11       6.5935     -0.00000
     12       6.7175     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9643      1.00000
      2      -5.5420      1.00000
      3      -3.5780      1.00000
      4      -0.7003      1.00000
      5       2.1172      1.00157
      6       3.0017     -0.00818
      7       3.3441     -0.00000
      8       4.4310     -0.00000
      9       4.4614     -0.00000
     10       5.8824     -0.00000
     11       6.5935     -0.00000
     12       6.7175     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3603      1.00000
      2      -2.9367      1.00000
      3      -1.0617      1.00000
      4      -1.0468      1.00000
      5       0.3592      1.00000
      6       1.7432      1.00000
      7       2.2392      1.01362
      8       2.5972      0.52561
      9       3.9037     -0.00000
     10       5.1544     -0.00000
     11       5.4034     -0.00000
     12       5.9552     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3603      1.00000
      2      -2.9367      1.00000
      3      -1.0617      1.00000
      4      -1.0468      1.00000
      5       0.3592      1.00000
      6       1.7432      1.00000
      7       2.2392      1.01362
      8       2.5972      0.52561
      9       3.9037     -0.00000
     10       5.1544     -0.00000
     11       5.4034     -0.00000
     12       5.9552     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3603      1.00000
      2      -2.9367      1.00000
      3      -1.0617      1.00000
      4      -1.0468      1.00000
      5       0.3592      1.00000
      6       1.7432      1.00000
      7       2.2392      1.01362
      8       2.5972      0.52561
      9       3.9037     -0.00000
     10       5.1544     -0.00000
     11       5.4034     -0.00000
     12       5.9552     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3603      1.00000
      2      -2.9367      1.00000
      3      -1.0617      1.00000
      4      -1.0468      1.00000
      5       0.3592      1.00000
      6       1.7432      1.00000
      7       2.2392      1.01362
      8       2.5972      0.52560
      9       3.9037     -0.00000
     10       5.1544     -0.00000
     11       5.4034     -0.00000
     12       5.9552     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3603      1.00000
      2      -2.9367      1.00000
      3      -1.0617      1.00000
      4      -1.0468      1.00000
      5       0.3592      1.00000
      6       1.7432      1.00000
      7       2.2392      1.01362
      8       2.5972      0.52561
      9       3.9037     -0.00000
     10       5.1544     -0.00000
     11       5.4034     -0.00000
     12       5.9552     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3603      1.00000
      2      -2.9367      1.00000
      3      -1.0617      1.00000
      4      -1.0468      1.00000
      5       0.3592      1.00000
      6       1.7432      1.00000
      7       2.2392      1.01362
      8       2.5972      0.52561
      9       3.9037     -0.00000
     10       5.1544     -0.00000
     11       5.4034     -0.00000
     12       5.9552     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4710      1.00000
      2      -1.3734      1.00000
      3      -1.3731      1.00000
      4      -0.0887      1.00000
      5      -0.0881      1.00000
      6      -0.0096      1.00000
      7       1.6194      1.00000
      8       1.6216      1.00000
      9       3.1103     -0.00100
     10       4.9096     -0.00000
     11       5.2987     -0.00000
     12       5.3001     -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
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.559  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.804  23.559  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.574 -61.734   0.000   0.006  -0.000  -0.000  -0.037   0.000
-61.734  32.976  -0.000  -0.012   0.000   0.000   0.021  -0.000
  0.000  -0.000   2.125   0.000  -0.000  -0.329  -0.000   0.000
  0.006  -0.012   0.000   1.659  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.125   0.000   0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.037   0.021  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.004   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      0.0014: real time      0.0014
    FORHF :  cpu time     79.5564: real time     80.1355
    FORNL :  cpu time      0.3285: real time      0.3333
    FORCOR:  cpu time      1.8775: real time      1.8884
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.641E-06 0.201E-06 0.157E+03   0.476E-13 0.317E-13 -.156E+03   -.162E-05 0.901E-06 -.133E+01
   0.155E-05 -.360E-05 0.537E+02   -.149E-12 -.919E-13 -.534E+02   -.167E-05 0.398E-05 -.285E+00
   -.424E-05 0.341E-05 -.538E+02   0.146E-12 0.884E-13 0.535E+02   0.460E-05 -.453E-05 0.301E+00
   0.544E-06 0.752E-06 -.157E+03   -.434E-13 -.233E-13 0.156E+03   -.382E-06 -.290E-06 0.134E+01
 -----------------------------------------------------------------------------------------------
   -.189E-05 0.716E-06 -.157E-01   0.721E-15 0.484E-14 0.568E-13   0.931E-06 0.616E-07 0.215E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000001      0.023366
      1.42873      0.82488      2.35057         0.000000      0.000000      0.005809
      2.85746      1.64976      4.62055         0.000001     -0.000001     -0.004526
      0.00000      0.00000      6.97193         0.000000      0.000000     -0.024649
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.007218


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88485101 eV

  energy  without entropy=      -10.87869885  energy(sigma->0) =      -10.88280029
 
 d Force = 0.4767470E-03[ 0.293E-03, 0.660E-03]  d Energy = 0.4434244E-03 0.333E-04
 d Force =-0.2029308E+01[-0.203E+01,-0.203E+01]  d Ewald  =-0.2029309E+01 0.615E-06


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


    POTLOK:  cpu time      1.8812: real time      1.8925


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.319E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.1613
 eigenvalue spectrum of G is 10.1613


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


    WAVPRE:  cpu time      0.0054: real time      0.1955
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0331: real time      0.0333
    POTLOK:  cpu time      1.8803: real time      1.8919
    EDDIAG:  cpu time     96.7828: real time     97.5787
    CHARGE:  cpu time      0.1314: real time      0.1327
 writing wavefunctions
     LOOP+:  cpu time   1566.8606: real time   1580.4246


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


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2371: real time      1.2426
    TRIAL :  cpu time     97.1565: real time     97.9612
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.1741: real time     99.9918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6577457E-03  (-0.3586775E-03)
 number of electron      12.0000000 magnetization      -0.0003035
 augmentation part       -0.0004109 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.69094194
  -Hartree energ DENC   =      -516.08460351
  -exchange      EXHF   =        26.52800218
  -V(xc)+E(xc)   XCENC  =       -66.87535436
  PAW double counting   =     80390.91407204   -80310.14839599
  entropy T*S    EENTRO =        -0.00612257
  eigenvalues    EBANDS =       -34.81215517
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88418448 eV

  energy without entropy =      -10.87806191  energy(sigma->0) =      -10.88214363
  exchange ACFDT corr.  =        -0.00772665  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2358: real time      1.2413
    TRIAL :  cpu time     97.1728: real time     97.9599
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1315: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.1854: real time     99.9847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2037418E-03  (-0.2353103E-03)
 number of electron      12.0000000 magnetization      -0.0003072
 augmentation part       -0.0004110 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.69094194
  -Hartree energ DENC   =      -515.98333339
  -exchange      EXHF   =        26.52715413
  -V(xc)+E(xc)   XCENC  =       -66.87564176
  PAW double counting   =     80389.80552686   -80309.03980100
  entropy T*S    EENTRO =        -0.00612036
  eigenvalues    EBANDS =       -34.91254559
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88438823 eV

  energy without entropy =      -10.87826787  energy(sigma->0) =      -10.88234811
  exchange ACFDT corr.  =        -0.00773289  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2350: real time      1.2405
    TRIAL :  cpu time     97.1691: real time     97.9666
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.1802: real time     99.9899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1888946E-03  (-0.1589146E-03)
 number of electron      12.0000000 magnetization      -0.0003115
 augmentation part       -0.0004130 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.69094194
  -Hartree energ DENC   =      -515.91034120
  -exchange      EXHF   =        26.52641519
  -V(xc)+E(xc)   XCENC  =       -66.87589501
  PAW double counting   =     80389.93951895   -80309.17377895
  entropy T*S    EENTRO =        -0.00611849
  eigenvalues    EBANDS =       -34.98475084
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88457712 eV

  energy without entropy =      -10.87845863  energy(sigma->0) =      -10.88253762
  exchange ACFDT corr.  =        -0.00773797  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2346: real time      1.2400
    TRIAL :  cpu time     97.2394: real time     98.0361
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1315: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.2503: real time    100.0593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003846E-03  (-0.7925738E-04)
 number of electron      12.0000000 magnetization      -0.0003163
 augmentation part       -0.0004161 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.69094194
  -Hartree energ DENC   =      -515.91026440
  -exchange      EXHF   =        26.52620624
  -V(xc)+E(xc)   XCENC  =       -66.87597317
  PAW double counting   =     80392.07417790   -80311.30851250
  entropy T*S    EENTRO =        -0.00611730
  eigenvalues    EBANDS =       -34.98456819
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88467750 eV

  energy without entropy =      -10.87856020  energy(sigma->0) =      -10.88263840
  exchange ACFDT corr.  =        -0.00773788  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time     97.2211: real time     98.0104
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.2343: real time    100.0358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5597489E-04  (-0.2867561E-04)
 number of electron      12.0000000 magnetization      -0.0003214
 augmentation part       -0.0004179 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.69094194
  -Hartree energ DENC   =      -515.94332383
  -exchange      EXHF   =        26.52635146
  -V(xc)+E(xc)   XCENC  =       -66.87592911
  PAW double counting   =     80394.98943192   -80314.22376009
  entropy T*S    EENTRO =        -0.00611738
  eigenvalues    EBANDS =       -34.95176162
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88473348 eV

  energy without entropy =      -10.87861610  energy(sigma->0) =      -10.88269435
  exchange ACFDT corr.  =        -0.00773508  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2354: real time      1.2408
    TRIAL :  cpu time     97.2038: real time     98.0014
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.2154: real time    100.0253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1620442E-04  (-0.1732607E-04)
 number of electron      12.0000000 magnetization      -0.0003267
 augmentation part       -0.0004181 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.69094194
  -Hartree energ DENC   =      -515.96489520
  -exchange      EXHF   =        26.52653962
  -V(xc)+E(xc)   XCENC  =       -66.87586699
  PAW double counting   =     80399.12276540   -80318.35713937
  entropy T*S    EENTRO =        -0.00611812
  eigenvalues    EBANDS =       -34.93041087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88474968 eV

  energy without entropy =      -10.87863157  energy(sigma->0) =      -10.88271031
  exchange ACFDT corr.  =        -0.00773401  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6418: real time      0.6472
    SETDIJ:  cpu time      1.2360: real time      1.2418
    TRIAL :  cpu time     97.1035: real time     97.8977
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1314: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.1155: real time     99.9222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154515E-04  (-0.6767035E-05)
 number of electron      12.0000000 magnetization      -0.0003322
 augmentation part       -0.0004172 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.69094194
  -Hartree energ DENC   =      -515.96502678
  -exchange      EXHF   =        26.52662772
  -V(xc)+E(xc)   XCENC  =       -66.87583622
  PAW double counting   =     80403.56588879   -80322.80027594
  entropy T*S    EENTRO =        -0.00611843
  eigenvalues    EBANDS =       -34.93039578
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88476123 eV

  energy without entropy =      -10.87864280  energy(sigma->0) =      -10.88272175
  exchange ACFDT corr.  =        -0.00773525  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6477
    SETDIJ:  cpu time      1.2378: real time      1.2437
    TRIAL :  cpu time     97.0583: real time     97.8638
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.9042: real time     97.6839
    CHARGE:  cpu time      0.1313: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time    195.9763: real time    197.5741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4685018E-05  (-0.6443772E-05)
 number of electron      12.0000000 magnetization      -0.0003379
 augmentation part       -0.0004159 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.69094194
  -Hartree energ DENC   =      -515.95721960
  -exchange      EXHF   =        26.52661825
  -V(xc)+E(xc)   XCENC  =       -66.87583293
  PAW double counting   =     80407.84937866   -80327.08378704
  entropy T*S    EENTRO =        -0.00611798
  eigenvalues    EBANDS =       -34.93819644
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88476591 eV

  energy without entropy =      -10.87864793  energy(sigma->0) =      -10.88272659
  exchange ACFDT corr.  =        -0.00773669  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0702


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4844       2 -70.3818       3 -70.3756       4 -70.4710
 
 
 
 E-fermi :   2.6041     XC(G=0):  -4.7717     alpha+bet : -8.1680

 Fermi energy:         2.6041189498

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4074      1.00000
      2     -10.0108      1.00000
      3      -8.0655      1.00000
      4      -5.1955      1.00000
      5      -1.9153      1.00000
      6       2.0341      1.00021
      7       4.5180     -0.00000
      8       6.5186     -0.00000
      9       6.7276     -0.00000
     10      10.8441      0.00000
     11      10.8819      0.00000
     12      15.4787      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0374      1.00000
      2      -9.6389      1.00000
      3      -7.6906      1.00000
      4      -4.8110      1.00000
      5      -1.5367      1.00000
      6       2.4098      1.02169
      7       4.8353     -0.00000
      8       6.8262     -0.00000
      9       7.0272     -0.00000
     10      10.9088      0.00000
     11      11.1409      0.00000
     12      11.5623      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0374      1.00000
      2      -9.6389      1.00000
      3      -7.6906      1.00000
      4      -4.8110      1.00000
      5      -1.5367      1.00000
      6       2.4098      1.02169
      7       4.8353     -0.00000
      8       6.8262     -0.00000
      9       7.0272     -0.00000
     10      10.9088      0.00000
     11      11.1409      0.00000
     12      11.5623      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0374      1.00000
      2      -9.6389      1.00000
      3      -7.6906      1.00000
      4      -4.8110      1.00000
      5      -1.5367      1.00000
      6       2.4098      1.02169
      7       4.8353     -0.00000
      8       6.8262     -0.00000
      9       7.0272     -0.00000
     10      10.9088      0.00000
     11      11.1409      0.00000
     12      11.5623      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9271      1.00000
      2      -8.5223      1.00000
      3      -6.5660      1.00000
      4      -3.6635      1.00000
      5      -0.4136      1.00000
      6       3.4413     -0.00000
      7       5.6808     -0.00000
      8       6.6044     -0.00000
      9       7.7363     -0.00000
     10       7.8894     -0.00000
     11       8.1165      0.00000
     12       9.5444      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9271      1.00000
      2      -8.5223      1.00000
      3      -6.5660      1.00000
      4      -3.6635      1.00000
      5      -0.4136      1.00000
      6       3.4413     -0.00000
      7       5.6808     -0.00000
      8       6.6044     -0.00000
      9       7.7363     -0.00000
     10       7.8894     -0.00000
     11       8.1165      0.00000
     12       9.5444      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9271      1.00000
      2      -8.5223      1.00000
      3      -6.5660      1.00000
      4      -3.6635      1.00000
      5      -0.4136      1.00000
      6       3.4413     -0.00000
      7       5.6808     -0.00000
      8       6.6044     -0.00000
      9       7.7363     -0.00000
     10       7.8894     -0.00000
     11       8.1165      0.00000
     12       9.5444      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0739      1.00000
      2      -6.6580      1.00000
      3      -4.6930      1.00000
      4      -1.7881      1.00000
      5       1.2084      1.00000
      6       2.1509      1.00311
      7       3.4730     -0.00000
      8       5.2128     -0.00000
      9       5.4005     -0.00000
     10       7.3958     -0.00000
     11       7.8922     -0.00000
     12      10.0815      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0739      1.00000
      2      -6.6580      1.00000
      3      -4.6930      1.00000
      4      -1.7881      1.00000
      5       1.2084      1.00000
      6       2.1509      1.00311
      7       3.4730     -0.00000
      8       5.2128     -0.00000
      9       5.4005     -0.00000
     10       7.3958     -0.00000
     11       7.8922     -0.00000
     12       9.8662      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0739      1.00000
      2      -6.6580      1.00000
      3      -4.6930      1.00000
      4      -1.7881      1.00000
      5       1.2084      1.00000
      6       2.1509      1.00311
      7       3.4730     -0.00000
      8       5.2128     -0.00000
      9       5.4005     -0.00000
     10       7.3958     -0.00000
     11       7.8922     -0.00000
     12      10.1953      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4711      1.00000
      2      -4.0476      1.00000
      3      -2.1539      1.00000
      4      -2.1294      1.00000
      5      -0.7206      1.00000
      6       0.8930      1.00000
      7       1.6275      1.00000
      8       4.0350     -0.00000
      9       4.2750     -0.00000
     10       7.0529     -0.00000
     11       7.5342     -0.00000
     12       9.7437      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4711      1.00000
      2      -4.0476      1.00000
      3      -2.1539      1.00000
      4      -2.1294      1.00000
      5      -0.7206      1.00000
      6       0.8930      1.00000
      7       1.6275      1.00000
      8       4.0350     -0.00000
      9       4.2750     -0.00000
     10       7.0529     -0.00000
     11       7.5342     -0.00000
     12       9.7437      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4711      1.00000
      2      -4.0476      1.00000
      3      -2.1539      1.00000
      4      -2.1294      1.00000
      5      -0.7206      1.00000
      6       0.8930      1.00000
      7       1.6275      1.00000
      8       4.0350     -0.00000
      9       4.2750     -0.00000
     10       7.0529     -0.00000
     11       7.5342     -0.00000
     12       9.7437      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2973      1.00000
      2      -8.8947      1.00000
      3      -6.9410      1.00000
      4      -4.0452      1.00000
      5      -0.7853      1.00000
      6       3.1198     -0.00080
      7       5.4494     -0.00000
      8       7.3957     -0.00000
      9       7.5535     -0.00000
     10       9.2699      0.00000
     11       9.2717      0.00000
     12      10.2759      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2973      1.00000
      2      -8.8947      1.00000
      3      -6.9410      1.00000
      4      -4.0452      1.00000
      5      -0.7853      1.00000
      6       3.1198     -0.00080
      7       5.4494     -0.00000
      8       7.3957     -0.00000
      9       7.5535     -0.00000
     10       9.2699      0.00000
     11       9.2717      0.00000
     12      10.2761      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2973      1.00000
      2      -8.8947      1.00000
      3      -6.9410      1.00000
      4      -4.0452      1.00000
      5      -0.7853      1.00000
      6       3.1198     -0.00080
      7       5.4494     -0.00000
      8       7.3957     -0.00000
      9       7.5535     -0.00000
     10       9.2699      0.00000
     11       9.2717      0.00000
     12      10.2760      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8158      1.00000
      2      -7.4045      1.00000
      3      -5.4422      1.00000
      4      -2.5289      1.00000
      5       0.6753      1.00000
      6       4.0096     -0.00000
      7       4.9051     -0.00000
      8       5.9029     -0.00000
      9       6.6988     -0.00000
     10       7.4739     -0.00000
     11       7.6089     -0.00000
     12       8.7693      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8158      1.00000
      2      -7.4045      1.00000
      3      -5.4422      1.00000
      4      -2.5289      1.00000
      5       0.6753      1.00000
      6       4.0096     -0.00000
      7       4.9051     -0.00000
      8       5.9029     -0.00000
      9       6.6988     -0.00000
     10       7.4739     -0.00000
     11       7.6089     -0.00000
     12       8.7693      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8158      1.00000
      2      -7.4045      1.00000
      3      -5.4422      1.00000
      4      -2.5289      1.00000
      5       0.6753      1.00000
      6       4.0096     -0.00000
      7       4.9051     -0.00000
      8       5.9029     -0.00000
      9       6.6988     -0.00000
     10       7.4739     -0.00000
     11       7.6089     -0.00000
     12       8.7693      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8158      1.00000
      2      -7.4045      1.00000
      3      -5.4422      1.00000
      4      -2.5289      1.00000
      5       0.6753      1.00000
      6       4.0096     -0.00000
      7       4.9051     -0.00000
      8       5.9029     -0.00000
      9       6.6988     -0.00000
     10       7.4739     -0.00000
     11       7.6089     -0.00000
     12       8.7693      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8158      1.00000
      2      -7.4045      1.00000
      3      -5.4422      1.00000
      4      -2.5289      1.00000
      5       0.6753      1.00000
      6       4.0096     -0.00000
      7       4.9051     -0.00000
      8       5.9029     -0.00000
      9       6.6988     -0.00000
     10       7.4739     -0.00000
     11       7.6089     -0.00000
     12       8.7693      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8158      1.00000
      2      -7.4045      1.00000
      3      -5.4422      1.00000
      4      -2.5289      1.00000
      5       0.6753      1.00000
      6       4.0096     -0.00000
      7       4.9051     -0.00000
      8       5.9029     -0.00000
      9       6.6988     -0.00000
     10       7.4739     -0.00000
     11       7.6089     -0.00000
     12       8.7693      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.1649      1.00000
      3      -3.2066      1.00000
      4      -0.4959      1.00000
      5       0.2059      1.00000
      6       1.6506      1.00000
      7       3.0301     -0.00513
      8       3.5792     -0.00000
      9       5.8320     -0.00000
     10       6.4458     -0.00000
     11       6.9459     -0.00000
     12       8.0638      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.1649      1.00000
      3      -3.2066      1.00000
      4      -0.4959      1.00000
      5       0.2059      1.00000
      6       1.6506      1.00000
      7       3.0301     -0.00513
      8       3.5792     -0.00000
      9       5.8320     -0.00000
     10       6.4458     -0.00000
     11       6.9459     -0.00000
     12       8.0638      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.1649      1.00000
      3      -3.2066      1.00000
      4      -0.4959      1.00000
      5       0.2059      1.00000
      6       1.6506      1.00000
      7       3.0301     -0.00513
      8       3.5792     -0.00000
      9       5.8320     -0.00000
     10       6.4458     -0.00000
     11       6.9459     -0.00000
     12       8.0638      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.1649      1.00000
      3      -3.2066      1.00000
      4      -0.4959      1.00000
      5       0.2059      1.00000
      6       1.6506      1.00000
      7       3.0301     -0.00513
      8       3.5792     -0.00000
      9       5.8320     -0.00000
     10       6.4458     -0.00000
     11       6.9459     -0.00000
     12       8.0638      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.1649      1.00000
      3      -3.2066      1.00000
      4      -0.4959      1.00000
      5       0.2059      1.00000
      6       1.6506      1.00000
      7       3.0301     -0.00513
      8       3.5792     -0.00000
      9       5.8320     -0.00000
     10       6.4458     -0.00000
     11       6.9459     -0.00000
     12       8.0638      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5879      1.00000
      2      -5.1649      1.00000
      3      -3.2066      1.00000
      4      -0.4959      1.00000
      5       0.2059      1.00000
      6       1.6506      1.00000
      7       3.0301     -0.00513
      8       3.5792     -0.00000
      9       5.8320     -0.00000
     10       6.4458     -0.00000
     11       6.9459     -0.00000
     12       8.0638      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6314      1.00000
      2      -3.5921      1.00000
      3      -2.2372      1.00000
      4      -2.1982      1.00000
      5      -0.5833      1.00000
      6       0.2939      1.00000
      7       2.6621      0.26503
      8       3.0024     -0.00817
      9       5.3572     -0.00000
     10       5.9419     -0.00000
     11       6.3247     -0.00000
     12       7.5831     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6314      1.00000
      2      -3.5921      1.00000
      3      -2.2372      1.00000
      4      -2.1982      1.00000
      5      -0.5833      1.00000
      6       0.2939      1.00000
      7       2.6621      0.26504
      8       3.0024     -0.00817
      9       5.3572     -0.00000
     10       5.9419     -0.00000
     11       6.3247     -0.00000
     12       7.5831     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6314      1.00000
      2      -3.5921      1.00000
      3      -2.2372      1.00000
      4      -2.1982      1.00000
      5      -0.5833      1.00000
      6       0.2939      1.00000
      7       2.6621      0.26503
      8       3.0024     -0.00817
      9       5.3572     -0.00000
     10       5.9419     -0.00000
     11       6.3247     -0.00000
     12       7.5831     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9602      1.00000
      2      -5.5386      1.00000
      3      -3.5768      1.00000
      4      -0.7016      1.00000
      5       2.1189      1.00161
      6       3.0056     -0.00775
      7       3.3468     -0.00000
      8       4.4344     -0.00000
      9       4.4643     -0.00000
     10       5.8834     -0.00000
     11       6.5910     -0.00000
     12       6.7181     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9602      1.00000
      2      -5.5386      1.00000
      3      -3.5768      1.00000
      4      -0.7016      1.00000
      5       2.1189      1.00161
      6       3.0056     -0.00775
      7       3.3468     -0.00000
      8       4.4344     -0.00000
      9       4.4643     -0.00000
     10       5.8834     -0.00000
     11       6.5910     -0.00000
     12       6.7181     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9602      1.00000
      2      -5.5386      1.00000
      3      -3.5768      1.00000
      4      -0.7016      1.00000
      5       2.1189      1.00161
      6       3.0056     -0.00775
      7       3.3468     -0.00000
      8       4.4344     -0.00000
      9       4.4643     -0.00000
     10       5.8834     -0.00000
     11       6.5910     -0.00000
     12       6.7181     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3561      1.00000
      2      -2.9332      1.00000
      3      -1.0601      1.00000
      4      -1.0425      1.00000
      5       0.3623      1.00000
      6       1.7440      1.00000
      7       2.2416      1.01397
      8       2.5993      0.51948
      9       3.9056     -0.00000
     10       5.1543     -0.00000
     11       5.4029     -0.00000
     12       5.9555     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3561      1.00000
      2      -2.9332      1.00000
      3      -1.0601      1.00000
      4      -1.0425      1.00000
      5       0.3623      1.00000
      6       1.7440      1.00000
      7       2.2416      1.01397
      8       2.5993      0.51949
      9       3.9056     -0.00000
     10       5.1543     -0.00000
     11       5.4029     -0.00000
     12       5.9555     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3561      1.00000
      2      -2.9332      1.00000
      3      -1.0601      1.00000
      4      -1.0425      1.00000
      5       0.3623      1.00000
      6       1.7440      1.00000
      7       2.2416      1.01397
      8       2.5993      0.51948
      9       3.9056     -0.00000
     10       5.1543     -0.00000
     11       5.4029     -0.00000
     12       5.9555     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3561      1.00000
      2      -2.9332      1.00000
      3      -1.0601      1.00000
      4      -1.0425      1.00000
      5       0.3623      1.00000
      6       1.7440      1.00000
      7       2.2416      1.01397
      8       2.5993      0.51948
      9       3.9056     -0.00000
     10       5.1543     -0.00000
     11       5.4029     -0.00000
     12       5.9555     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3561      1.00000
      2      -2.9332      1.00000
      3      -1.0601      1.00000
      4      -1.0425      1.00000
      5       0.3623      1.00000
      6       1.7440      1.00000
      7       2.2416      1.01397
      8       2.5993      0.51948
      9       3.9056     -0.00000
     10       5.1543     -0.00000
     11       5.4029     -0.00000
     12       5.9555     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3561      1.00000
      2      -2.9332      1.00000
      3      -1.0601      1.00000
      4      -1.0425      1.00000
      5       0.3623      1.00000
      6       1.7440      1.00000
      7       2.2416      1.01397
      8       2.5993      0.51949
      9       3.9056     -0.00000
     10       5.1543     -0.00000
     11       5.4029     -0.00000
     12       5.9555     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4665      1.00000
      2      -1.3692      1.00000
      3      -1.3687      1.00000
      4      -0.0851      1.00000
      5      -0.0846      1.00000
      6      -0.0055      1.00000
      7       1.6186      1.00000
      8       1.6249      1.00000
      9       3.1108     -0.00099
     10       4.9085     -0.00000
     11       5.2948     -0.00000
     12       5.3006     -0.00000
 Fermi energy:         2.6041189498

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4075      1.00000
      2     -10.0110      1.00000
      3      -8.0657      1.00000
      4      -5.1957      1.00000
      5      -1.9155      1.00000
      6       2.0340      1.00021
      7       4.5180     -0.00000
      8       6.5185     -0.00000
      9       6.7276     -0.00000
     10      10.8440      0.00000
     11      10.8819      0.00000
     12      15.5157      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0375      1.00000
      2      -9.6390      1.00000
      3      -7.6908      1.00000
      4      -4.8112      1.00000
      5      -1.5368      1.00000
      6       2.4097      1.02176
      7       4.8353     -0.00000
      8       6.8261     -0.00000
      9       7.0272     -0.00000
     10      10.9087      0.00000
     11      11.1408      0.00000
     12      11.5622      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0375      1.00000
      2      -9.6390      1.00000
      3      -7.6908      1.00000
      4      -4.8112      1.00000
      5      -1.5368      1.00000
      6       2.4097      1.02176
      7       4.8353     -0.00000
      8       6.8261     -0.00000
      9       7.0272     -0.00000
     10      10.9087      0.00000
     11      11.1408      0.00000
     12      11.5622      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0375      1.00000
      2      -9.6390      1.00000
      3      -7.6908      1.00000
      4      -4.8112      1.00000
      5      -1.5368      1.00000
      6       2.4097      1.02176
      7       4.8353     -0.00000
      8       6.8261     -0.00000
      9       7.0272     -0.00000
     10      10.9087      0.00000
     11      11.1408      0.00000
     12      11.5622      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9273      1.00000
      2      -8.5225      1.00000
      3      -6.5662      1.00000
      4      -3.6637      1.00000
      5      -0.4138      1.00000
      6       3.4412     -0.00000
      7       5.6808     -0.00000
      8       6.6043     -0.00000
      9       7.7362     -0.00000
     10       7.8893     -0.00000
     11       8.1164      0.00000
     12       9.5442      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9273      1.00000
      2      -8.5225      1.00000
      3      -6.5662      1.00000
      4      -3.6637      1.00000
      5      -0.4138      1.00000
      6       3.4412     -0.00000
      7       5.6808     -0.00000
      8       6.6043     -0.00000
      9       7.7362     -0.00000
     10       7.8893     -0.00000
     11       8.1164      0.00000
     12       9.5442      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9273      1.00000
      2      -8.5225      1.00000
      3      -6.5662      1.00000
      4      -3.6637      1.00000
      5      -0.4138      1.00000
      6       3.4412     -0.00000
      7       5.6808     -0.00000
      8       6.6043     -0.00000
      9       7.7362     -0.00000
     10       7.8893     -0.00000
     11       8.1164      0.00000
     12       9.5442      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0740      1.00000
      2      -6.6582      1.00000
      3      -4.6932      1.00000
      4      -1.7883      1.00000
      5       1.2082      1.00000
      6       2.1508      1.00310
      7       3.4729     -0.00000
      8       5.2126     -0.00000
      9       5.4003     -0.00000
     10       7.3958     -0.00000
     11       7.8919     -0.00000
     12       9.2994      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0740      1.00000
      2      -6.6582      1.00000
      3      -4.6932      1.00000
      4      -1.7883      1.00000
      5       1.2082      1.00000
      6       2.1508      1.00310
      7       3.4729     -0.00000
      8       5.2126     -0.00000
      9       5.4003     -0.00000
     10       7.3958     -0.00000
     11       7.8919     -0.00000
     12       9.2904      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0740      1.00000
      2      -6.6582      1.00000
      3      -4.6932      1.00000
      4      -1.7883      1.00000
      5       1.2082      1.00000
      6       2.1508      1.00310
      7       3.4729     -0.00000
      8       5.2126     -0.00000
      9       5.4003     -0.00000
     10       7.3958     -0.00000
     11       7.8919     -0.00000
     12       9.7287      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4712      1.00000
      2      -4.0478      1.00000
      3      -2.1541      1.00000
      4      -2.1296      1.00000
      5      -0.7207      1.00000
      6       0.8928      1.00000
      7       1.6271      1.00000
      8       4.0347     -0.00000
      9       4.2748     -0.00000
     10       7.0528     -0.00000
     11       7.5341     -0.00000
     12       9.7435      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4712      1.00000
      2      -4.0478      1.00000
      3      -2.1541      1.00000
      4      -2.1296      1.00000
      5      -0.7207      1.00000
      6       0.8928      1.00000
      7       1.6271      1.00000
      8       4.0347     -0.00000
      9       4.2748     -0.00000
     10       7.0528     -0.00000
     11       7.5341     -0.00000
     12       9.7435      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4712      1.00000
      2      -4.0478      1.00000
      3      -2.1541      1.00000
      4      -2.1296      1.00000
      5      -0.7207      1.00000
      6       0.8928      1.00000
      7       1.6271      1.00000
      8       4.0347     -0.00000
      9       4.2748     -0.00000
     10       7.0528     -0.00000
     11       7.5341     -0.00000
     12       9.7435      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2975      1.00000
      2      -8.8948      1.00000
      3      -6.9412      1.00000
      4      -4.0454      1.00000
      5      -0.7854      1.00000
      6       3.1197     -0.00081
      7       5.4493     -0.00000
      8       7.3957     -0.00000
      9       7.5534     -0.00000
     10       9.2698      0.00000
     11       9.2716      0.00000
     12      10.2761      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2975      1.00000
      2      -8.8948      1.00000
      3      -6.9412      1.00000
      4      -4.0454      1.00000
      5      -0.7854      1.00000
      6       3.1197     -0.00081
      7       5.4493     -0.00000
      8       7.3957     -0.00000
      9       7.5534     -0.00000
     10       9.2698      0.00000
     11       9.2716      0.00000
     12      10.2763      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2975      1.00000
      2      -8.8948      1.00000
      3      -6.9412      1.00000
      4      -4.0454      1.00000
      5      -0.7854      1.00000
      6       3.1197     -0.00081
      7       5.4493     -0.00000
      8       7.3957     -0.00000
      9       7.5534     -0.00000
     10       9.2698      0.00000
     11       9.2716      0.00000
     12      10.2761      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8160      1.00000
      2      -7.4046      1.00000
      3      -5.4424      1.00000
      4      -2.5292      1.00000
      5       0.6751      1.00000
      6       4.0095     -0.00000
      7       4.9049     -0.00000
      8       5.9028     -0.00000
      9       6.6988     -0.00000
     10       7.4738     -0.00000
     11       7.6087     -0.00000
     12       8.7691      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8160      1.00000
      2      -7.4046      1.00000
      3      -5.4424      1.00000
      4      -2.5292      1.00000
      5       0.6751      1.00000
      6       4.0095     -0.00000
      7       4.9049     -0.00000
      8       5.9028     -0.00000
      9       6.6988     -0.00000
     10       7.4738     -0.00000
     11       7.6087     -0.00000
     12       8.7691      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8160      1.00000
      2      -7.4046      1.00000
      3      -5.4424      1.00000
      4      -2.5292      1.00000
      5       0.6751      1.00000
      6       4.0095     -0.00000
      7       4.9049     -0.00000
      8       5.9028     -0.00000
      9       6.6988     -0.00000
     10       7.4738     -0.00000
     11       7.6087     -0.00000
     12       8.7691      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8160      1.00000
      2      -7.4046      1.00000
      3      -5.4424      1.00000
      4      -2.5292      1.00000
      5       0.6751      1.00000
      6       4.0095     -0.00000
      7       4.9049     -0.00000
      8       5.9028     -0.00000
      9       6.6988     -0.00000
     10       7.4738     -0.00000
     11       7.6087     -0.00000
     12       8.7691      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8160      1.00000
      2      -7.4046      1.00000
      3      -5.4424      1.00000
      4      -2.5292      1.00000
      5       0.6751      1.00000
      6       4.0095     -0.00000
      7       4.9049     -0.00000
      8       5.9028     -0.00000
      9       6.6988     -0.00000
     10       7.4738     -0.00000
     11       7.6087     -0.00000
     12       8.7691      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8160      1.00000
      2      -7.4046      1.00000
      3      -5.4424      1.00000
      4      -2.5292      1.00000
      5       0.6751      1.00000
      6       4.0095     -0.00000
      7       4.9049     -0.00000
      8       5.9028     -0.00000
      9       6.6988     -0.00000
     10       7.4738     -0.00000
     11       7.6087     -0.00000
     12       8.7691      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5880      1.00000
      2      -5.1651      1.00000
      3      -3.2068      1.00000
      4      -0.4962      1.00000
      5       0.2057      1.00000
      6       1.6505      1.00000
      7       3.0299     -0.00515
      8       3.5789     -0.00000
      9       5.8318     -0.00000
     10       6.4456     -0.00000
     11       6.9457     -0.00000
     12       8.0637      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5880      1.00000
      2      -5.1651      1.00000
      3      -3.2068      1.00000
      4      -0.4962      1.00000
      5       0.2057      1.00000
      6       1.6505      1.00000
      7       3.0299     -0.00515
      8       3.5789     -0.00000
      9       5.8318     -0.00000
     10       6.4456     -0.00000
     11       6.9457     -0.00000
     12       8.0637      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5880      1.00000
      2      -5.1651      1.00000
      3      -3.2068      1.00000
      4      -0.4962      1.00000
      5       0.2057      1.00000
      6       1.6505      1.00000
      7       3.0299     -0.00515
      8       3.5789     -0.00000
      9       5.8318     -0.00000
     10       6.4456     -0.00000
     11       6.9457     -0.00000
     12       8.0637      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5880      1.00000
      2      -5.1651      1.00000
      3      -3.2068      1.00000
      4      -0.4962      1.00000
      5       0.2057      1.00000
      6       1.6505      1.00000
      7       3.0299     -0.00515
      8       3.5789     -0.00000
      9       5.8318     -0.00000
     10       6.4456     -0.00000
     11       6.9457     -0.00000
     12       8.0637      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5880      1.00000
      2      -5.1651      1.00000
      3      -3.2068      1.00000
      4      -0.4962      1.00000
      5       0.2057      1.00000
      6       1.6505      1.00000
      7       3.0299     -0.00515
      8       3.5789     -0.00000
      9       5.8318     -0.00000
     10       6.4456     -0.00000
     11       6.9457     -0.00000
     12       8.0637      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5880      1.00000
      2      -5.1651      1.00000
      3      -3.2068      1.00000
      4      -0.4962      1.00000
      5       0.2057      1.00000
      6       1.6505      1.00000
      7       3.0299     -0.00515
      8       3.5789     -0.00000
      9       5.8318     -0.00000
     10       6.4456     -0.00000
     11       6.9457     -0.00000
     12       8.0637      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6316      1.00000
      2      -3.5922      1.00000
      3      -2.2374      1.00000
      4      -2.1983      1.00000
      5      -0.5835      1.00000
      6       0.2936      1.00000
      7       2.6616      0.26674
      8       3.0022     -0.00819
      9       5.3569     -0.00000
     10       5.9418     -0.00000
     11       6.3246     -0.00000
     12       7.5829     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6316      1.00000
      2      -3.5922      1.00000
      3      -2.2374      1.00000
      4      -2.1983      1.00000
      5      -0.5835      1.00000
      6       0.2936      1.00000
      7       2.6616      0.26674
      8       3.0022     -0.00819
      9       5.3569     -0.00000
     10       5.9418     -0.00000
     11       6.3246     -0.00000
     12       7.5829     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6316      1.00000
      2      -3.5922      1.00000
      3      -2.2374      1.00000
      4      -2.1983      1.00000
      5      -0.5835      1.00000
      6       0.2936      1.00000
      7       2.6616      0.26674
      8       3.0022     -0.00819
      9       5.3569     -0.00000
     10       5.9418     -0.00000
     11       6.3246     -0.00000
     12       7.5829     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9604      1.00000
      2      -5.5388      1.00000
      3      -3.5770      1.00000
      4      -0.7019      1.00000
      5       2.1186      1.00160
      6       3.0054     -0.00777
      7       3.3466     -0.00000
      8       4.4342     -0.00000
      9       4.4642     -0.00000
     10       5.8832     -0.00000
     11       6.5909     -0.00000
     12       6.7179     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9604      1.00000
      2      -5.5388      1.00000
      3      -3.5770      1.00000
      4      -0.7019      1.00000
      5       2.1186      1.00160
      6       3.0054     -0.00777
      7       3.3466     -0.00000
      8       4.4342     -0.00000
      9       4.4642     -0.00000
     10       5.8832     -0.00000
     11       6.5909     -0.00000
     12       6.7179     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9604      1.00000
      2      -5.5388      1.00000
      3      -3.5770      1.00000
      4      -0.7019      1.00000
      5       2.1186      1.00160
      6       3.0054     -0.00777
      7       3.3466     -0.00000
      8       4.4342     -0.00000
      9       4.4642     -0.00000
     10       5.8832     -0.00000
     11       6.5909     -0.00000
     12       6.7179     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3563      1.00000
      2      -2.9334      1.00000
      3      -1.0604      1.00000
      4      -1.0427      1.00000
      5       0.3621      1.00000
      6       1.7438      1.00000
      7       2.2414      1.01394
      8       2.5990      0.52095
      9       3.9055     -0.00000
     10       5.1540     -0.00000
     11       5.4027     -0.00000
     12       5.9552     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3563      1.00000
      2      -2.9334      1.00000
      3      -1.0604      1.00000
      4      -1.0427      1.00000
      5       0.3621      1.00000
      6       1.7438      1.00000
      7       2.2414      1.01394
      8       2.5990      0.52095
      9       3.9055     -0.00000
     10       5.1540     -0.00000
     11       5.4027     -0.00000
     12       5.9552     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3563      1.00000
      2      -2.9334      1.00000
      3      -1.0604      1.00000
      4      -1.0427      1.00000
      5       0.3621      1.00000
      6       1.7438      1.00000
      7       2.2414      1.01394
      8       2.5990      0.52096
      9       3.9055     -0.00000
     10       5.1540     -0.00000
     11       5.4027     -0.00000
     12       5.9552     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3563      1.00000
      2      -2.9334      1.00000
      3      -1.0604      1.00000
      4      -1.0427      1.00000
      5       0.3621      1.00000
      6       1.7438      1.00000
      7       2.2414      1.01394
      8       2.5990      0.52095
      9       3.9055     -0.00000
     10       5.1540     -0.00000
     11       5.4027     -0.00000
     12       5.9552     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3563      1.00000
      2      -2.9334      1.00000
      3      -1.0604      1.00000
      4      -1.0427      1.00000
      5       0.3621      1.00000
      6       1.7438      1.00000
      7       2.2414      1.01394
      8       2.5990      0.52096
      9       3.9055     -0.00000
     10       5.1540     -0.00000
     11       5.4027     -0.00000
     12       5.9552     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3563      1.00000
      2      -2.9334      1.00000
      3      -1.0604      1.00000
      4      -1.0427      1.00000
      5       0.3621      1.00000
      6       1.7438      1.00000
      7       2.2414      1.01394
      8       2.5990      0.52096
      9       3.9055     -0.00000
     10       5.1540     -0.00000
     11       5.4027     -0.00000
     12       5.9552     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4668      1.00000
      2      -1.3694      1.00000
      3      -1.3689      1.00000
      4      -0.0853      1.00000
      5      -0.0848      1.00000
      6      -0.0058      1.00000
      7       1.6184      1.00000
      8       1.6248      1.00000
      9       3.1105     -0.00100
     10       4.9080     -0.00000
     11       5.2946     -0.00000
     12       5.3004     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.560  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.534 -61.711   0.000  -0.006  -0.000  -0.000  -0.034  -0.000
-61.711  32.962  -0.000  -0.005   0.000   0.000   0.020   0.000
  0.000  -0.000   2.124  -0.000  -0.000  -0.329   0.000   0.000
 -0.006  -0.005  -0.000   1.655   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.124   0.000  -0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.034   0.020   0.000  -0.254  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000  -0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.005   0.003   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.003  -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
  0.001  -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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.5244: real time     80.0935
    FORNL :  cpu time      0.3277: real time      0.3326
    FORCOR:  cpu time      1.8783: real time      1.8889
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.142E-05 0.276E-05 0.157E+03   0.430E-13 0.271E-13 -.156E+03   0.194E-05 -.336E-05 -.131E+01
   0.602E-05 -.242E-05 0.538E+02   -.153E-12 -.917E-13 -.535E+02   -.762E-05 0.211E-05 -.301E+00
   0.419E-05 -.539E-05 -.537E+02   0.149E-12 0.982E-13 0.534E+02   -.513E-05 0.675E-05 0.281E+00
   0.156E-05 -.730E-06 -.157E+03   -.376E-13 -.288E-13 0.156E+03   -.146E-05 0.105E-05 0.134E+01
 -----------------------------------------------------------------------------------------------
   0.108E-04 -.630E-05 -.542E-02   0.721E-15 0.484E-14 -.284E-13   -.123E-04 0.655E-05 0.450E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000000      0.032050
      1.42873      0.82488      2.35422        -0.000001     -0.000001     -0.002566
      2.85746      1.64976      4.62499        -0.000001      0.000001     -0.007609
      0.00000      0.00000      6.97481         0.000001      0.000000     -0.021876
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000000     -0.001321


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88476591 eV

  energy  without entropy=      -10.87864793  energy(sigma->0) =      -10.88272659
 
 d Force =-0.8804871E-04[-0.106E-03,-0.699E-04]  d Energy =-0.8509908E-04-0.295E-05
 d Force = 0.4907255E+00[ 0.490E+00, 0.491E+00]  d Ewald  = 0.4907255E+00-0.201E-07


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


    POTLOK:  cpu time      1.8807: real time      1.8917


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.262E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.6011
 eigenvalue spectrum of G is  8.6011


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


    WAVPRE:  cpu time      0.0053: real time      0.0714
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0337: real time      0.0339
    POTLOK:  cpu time      1.8801: real time      1.8917
    EDDIAG:  cpu time     96.8905: real time     97.6817
    CHARGE:  cpu time      0.1315: real time      0.1327
 writing wavefunctions
     LOOP+:  cpu time   1073.3011: real time   1082.3154


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


    POTLOK:  cpu time      0.6447: real time      0.6505
    SETDIJ:  cpu time      1.2376: real time      1.2430
    TRIAL :  cpu time     97.0208: real time     97.8212
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.0403: real time     99.8540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1665826E-04  (-0.7554036E-04)
 number of electron      12.0000000 magnetization      -0.0003761
 augmentation part       -0.0004145 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.77368250
  -Hartree energ DENC   =      -516.04976524
  -exchange      EXHF   =        26.52713918
  -V(xc)+E(xc)   XCENC  =       -66.87566366
  PAW double counting   =     80414.76206512   -80333.99649672
  entropy T*S    EENTRO =        -0.00611723
  eigenvalues    EBANDS =       -34.92902240
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88474457 eV

  energy without entropy =      -10.87862734  energy(sigma->0) =      -10.88270549
  exchange ACFDT corr.  =        -0.00772684  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6474
    SETDIJ:  cpu time      1.2366: real time      1.2423
    TRIAL :  cpu time     97.0310: real time     97.8317
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.0446: real time     99.8577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1659713E-04  (-0.1468845E-04)
 number of electron      12.0000000 magnetization      -0.0003806
 augmentation part       -0.0004129 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.77368250
  -Hartree energ DENC   =      -516.03566382
  -exchange      EXHF   =        26.52711786
  -V(xc)+E(xc)   XCENC  =       -66.87567011
  PAW double counting   =     80415.83364418   -80335.06806358
  entropy T*S    EENTRO =        -0.00611853
  eigenvalues    EBANDS =       -34.94312413
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88476117 eV

  energy without entropy =      -10.87864264  energy(sigma->0) =      -10.88272166
  exchange ACFDT corr.  =        -0.00772789  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2371: real time      1.2424
    TRIAL :  cpu time     97.1113: real time     97.9179
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1253: real time     99.9440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132220E-04  (-0.1620872E-04)
 number of electron      12.0000000 magnetization      -0.0003860
 augmentation part       -0.0004115 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.77368250
  -Hartree energ DENC   =      -516.02745188
  -exchange      EXHF   =        26.52712893
  -V(xc)+E(xc)   XCENC  =       -66.87566609
  PAW double counting   =     80417.67691727   -80336.91134179
  entropy T*S    EENTRO =        -0.00611942
  eigenvalues    EBANDS =       -34.95135605
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88477249 eV

  energy without entropy =      -10.87865307  energy(sigma->0) =      -10.88273268
  exchange ACFDT corr.  =        -0.00772940  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time     97.0980: real time     97.9017
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.7185: real time     97.4968
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time    195.8289: real time    197.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862529E-05  (-0.7319872E-05)
 number of electron      12.0000000 magnetization      -0.0003919
 augmentation part       -0.0004103 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.77368250
  -Hartree energ DENC   =      -516.03061877
  -exchange      EXHF   =        26.52722256
  -V(xc)+E(xc)   XCENC  =       -66.87565051
  PAW double counting   =     80419.62297906   -80338.85741662
  entropy T*S    EENTRO =        -0.00611956
  eigenvalues    EBANDS =       -34.94824085
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88477435 eV

  energy without entropy =      -10.87865480  energy(sigma->0) =      -10.88273450
  exchange ACFDT corr.  =        -0.00772984  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8156


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4919       2 -70.3880       3 -70.3713       4 -70.4642
 
 
 
 E-fermi :   2.6037     XC(G=0):  -4.7715     alpha+bet : -8.1680

 Fermi energy:         2.6037491552

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4087      1.00000
      2     -10.0120      1.00000
      3      -8.0660      1.00000
      4      -5.1956      1.00000
      5      -1.9156      1.00000
      6       2.0345      1.00021
      7       4.5189     -0.00000
      8       6.5191     -0.00000
      9       6.7287     -0.00000
     10      10.8445      0.00000
     11      10.8826      0.00000
     12      15.4774      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0387      1.00000
      2      -9.6401      1.00000
      3      -7.6911      1.00000
      4      -4.8110      1.00000
      5      -1.5369      1.00000
      6       2.4101      1.02146
      7       4.8362     -0.00000
      8       6.8267     -0.00000
      9       7.0283     -0.00000
     10      10.9087      0.00000
     11      11.1414      0.00000
     12      11.5615      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0387      1.00000
      2      -9.6401      1.00000
      3      -7.6911      1.00000
      4      -4.8110      1.00000
      5      -1.5369      1.00000
      6       2.4101      1.02146
      7       4.8362     -0.00000
      8       6.8267     -0.00000
      9       7.0283     -0.00000
     10      10.9087      0.00000
     11      11.1414      0.00000
     12      11.5615      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0387      1.00000
      2      -9.6401      1.00000
      3      -7.6911      1.00000
      4      -4.8110      1.00000
      5      -1.5369      1.00000
      6       2.4101      1.02146
      7       4.8362     -0.00000
      8       6.8267     -0.00000
      9       7.0283     -0.00000
     10      10.9087      0.00000
     11      11.1414      0.00000
     12      11.5615      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.5235      1.00000
      3      -6.5665      1.00000
      4      -3.6635      1.00000
      5      -0.4139      1.00000
      6       3.4415     -0.00000
      7       5.6814     -0.00000
      8       6.6037     -0.00000
      9       7.7361     -0.00000
     10       7.8891     -0.00000
     11       8.1170      0.00000
     12       9.5439      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.5235      1.00000
      3      -6.5665      1.00000
      4      -3.6635      1.00000
      5      -0.4139      1.00000
      6       3.4415     -0.00000
      7       5.6814     -0.00000
      8       6.6037     -0.00000
      9       7.7361     -0.00000
     10       7.8891     -0.00000
     11       8.1170      0.00000
     12       9.5439      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.5235      1.00000
      3      -6.5665      1.00000
      4      -3.6635      1.00000
      5      -0.4139      1.00000
      6       3.4415     -0.00000
      7       5.6814     -0.00000
      8       6.6037     -0.00000
      9       7.7361     -0.00000
     10       7.8891     -0.00000
     11       8.1170      0.00000
     12       9.5439      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0752      1.00000
      2      -6.6592      1.00000
      3      -4.6934      1.00000
      4      -1.7881      1.00000
      5       1.2078      1.00000
      6       2.1499      1.00308
      7       3.4719     -0.00000
      8       5.2126     -0.00000
      9       5.4005     -0.00000
     10       7.3967     -0.00000
     11       7.8921     -0.00000
     12      10.0271      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0752      1.00000
      2      -6.6592      1.00000
      3      -4.6934      1.00000
      4      -1.7881      1.00000
      5       1.2078      1.00000
      6       2.1499      1.00308
      7       3.4719     -0.00000
      8       5.2126     -0.00000
      9       5.4005     -0.00000
     10       7.3967     -0.00000
     11       7.8921     -0.00000
     12       9.8037      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0752      1.00000
      2      -6.6592      1.00000
      3      -4.6934      1.00000
      4      -1.7881      1.00000
      5       1.2078      1.00000
      6       2.1499      1.00308
      7       3.4719     -0.00000
      8       5.2126     -0.00000
      9       5.4005     -0.00000
     10       7.3967     -0.00000
     11       7.8921     -0.00000
     12      10.1619      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4724      1.00000
      2      -4.0488      1.00000
      3      -2.1551      1.00000
      4      -2.1302      1.00000
      5      -0.7217      1.00000
      6       0.8928      1.00000
      7       1.6271      1.00000
      8       4.0348     -0.00000
      9       4.2749     -0.00000
     10       7.0527     -0.00000
     11       7.5345     -0.00000
     12       9.7423      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4724      1.00000
      2      -4.0488      1.00000
      3      -2.1551      1.00000
      4      -2.1302      1.00000
      5      -0.7217      1.00000
      6       0.8928      1.00000
      7       1.6271      1.00000
      8       4.0348     -0.00000
      9       4.2749     -0.00000
     10       7.0527     -0.00000
     11       7.5345     -0.00000
     12       9.7423      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4724      1.00000
      2      -4.0488      1.00000
      3      -2.1551      1.00000
      4      -2.1302      1.00000
      5      -0.7217      1.00000
      6       0.8928      1.00000
      7       1.6271      1.00000
      8       4.0348     -0.00000
      9       4.2749     -0.00000
     10       7.0527     -0.00000
     11       7.5345     -0.00000
     12       9.7423      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2987      1.00000
      2      -8.8959      1.00000
      3      -6.9415      1.00000
      4      -4.0452      1.00000
      5      -0.7855      1.00000
      6       3.1201     -0.00080
      7       5.4502     -0.00000
      8       7.3961     -0.00000
      9       7.5543     -0.00000
     10       9.2692      0.00000
     11       9.2703      0.00000
     12      10.2748      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2987      1.00000
      2      -8.8959      1.00000
      3      -6.9415      1.00000
      4      -4.0452      1.00000
      5      -0.7855      1.00000
      6       3.1201     -0.00080
      7       5.4502     -0.00000
      8       7.3961     -0.00000
      9       7.5543     -0.00000
     10       9.2692      0.00000
     11       9.2703      0.00000
     12      10.2748      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2987      1.00000
      2      -8.8959      1.00000
      3      -6.9415      1.00000
      4      -4.0452      1.00000
      5      -0.7855      1.00000
      6       3.1201     -0.00080
      7       5.4502     -0.00000
      8       7.3961     -0.00000
      9       7.5543     -0.00000
     10       9.2692      0.00000
     11       9.2703      0.00000
     12      10.2749      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8172      1.00000
      2      -7.4057      1.00000
      3      -5.4427      1.00000
      4      -2.5290      1.00000
      5       0.6750      1.00000
      6       4.0090     -0.00000
      7       4.9046     -0.00000
      8       5.9018     -0.00000
      9       6.6994     -0.00000
     10       7.4731     -0.00000
     11       7.6083     -0.00000
     12       8.7683      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8172      1.00000
      2      -7.4057      1.00000
      3      -5.4427      1.00000
      4      -2.5290      1.00000
      5       0.6750      1.00000
      6       4.0090     -0.00000
      7       4.9046     -0.00000
      8       5.9018     -0.00000
      9       6.6994     -0.00000
     10       7.4731     -0.00000
     11       7.6083     -0.00000
     12       8.7683      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8172      1.00000
      2      -7.4057      1.00000
      3      -5.4427      1.00000
      4      -2.5290      1.00000
      5       0.6750      1.00000
      6       4.0090     -0.00000
      7       4.9046     -0.00000
      8       5.9018     -0.00000
      9       6.6994     -0.00000
     10       7.4731     -0.00000
     11       7.6083     -0.00000
     12       8.7683      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8172      1.00000
      2      -7.4057      1.00000
      3      -5.4427      1.00000
      4      -2.5290      1.00000
      5       0.6750      1.00000
      6       4.0090     -0.00000
      7       4.9046     -0.00000
      8       5.9018     -0.00000
      9       6.6994     -0.00000
     10       7.4731     -0.00000
     11       7.6083     -0.00000
     12       8.7683      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8172      1.00000
      2      -7.4057      1.00000
      3      -5.4427      1.00000
      4      -2.5290      1.00000
      5       0.6750      1.00000
      6       4.0090     -0.00000
      7       4.9046     -0.00000
      8       5.9018     -0.00000
      9       6.6994     -0.00000
     10       7.4731     -0.00000
     11       7.6083     -0.00000
     12       8.7683      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8172      1.00000
      2      -7.4057      1.00000
      3      -5.4427      1.00000
      4      -2.5290      1.00000
      5       0.6750      1.00000
      6       4.0090     -0.00000
      7       4.9046     -0.00000
      8       5.9018     -0.00000
      9       6.6994     -0.00000
     10       7.4731     -0.00000
     11       7.6083     -0.00000
     12       8.7683      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5892      1.00000
      2      -5.1661      1.00000
      3      -3.2071      1.00000
      4      -0.4963      1.00000
      5       0.2048      1.00000
      6       1.6496      1.00000
      7       3.0298     -0.00512
      8       3.5786     -0.00000
      9       5.8314     -0.00000
     10       6.4456     -0.00000
     11       6.9455     -0.00000
     12       8.0629      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5892      1.00000
      2      -5.1661      1.00000
      3      -3.2071      1.00000
      4      -0.4963      1.00000
      5       0.2048      1.00000
      6       1.6496      1.00000
      7       3.0298     -0.00512
      8       3.5786     -0.00000
      9       5.8314     -0.00000
     10       6.4456     -0.00000
     11       6.9455     -0.00000
     12       8.0629      0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5892      1.00000
      2      -5.1661      1.00000
      3      -3.2071      1.00000
      4      -0.4963      1.00000
      5       0.2048      1.00000
      6       1.6496      1.00000
      7       3.0298     -0.00512
      8       3.5786     -0.00000
      9       5.8314     -0.00000
     10       6.4456     -0.00000
     11       6.9455     -0.00000
     12       8.0629      0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5892      1.00000
      2      -5.1661      1.00000
      3      -3.2071      1.00000
      4      -0.4963      1.00000
      5       0.2048      1.00000
      6       1.6496      1.00000
      7       3.0298     -0.00512
      8       3.5786     -0.00000
      9       5.8314     -0.00000
     10       6.4456     -0.00000
     11       6.9455     -0.00000
     12       8.0629      0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5892      1.00000
      2      -5.1661      1.00000
      3      -3.2071      1.00000
      4      -0.4963      1.00000
      5       0.2048      1.00000
      6       1.6496      1.00000
      7       3.0298     -0.00512
      8       3.5786     -0.00000
      9       5.8314     -0.00000
     10       6.4456     -0.00000
     11       6.9455     -0.00000
     12       8.0629      0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5892      1.00000
      2      -5.1661      1.00000
      3      -3.2071      1.00000
      4      -0.4963      1.00000
      5       0.2048      1.00000
      6       1.6496      1.00000
      7       3.0298     -0.00512
      8       3.5786     -0.00000
      9       5.8314     -0.00000
     10       6.4456     -0.00000
     11       6.9455     -0.00000
     12       8.0629      0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6328      1.00000
      2      -3.5934      1.00000
      3      -2.2385      1.00000
      4      -2.1993      1.00000
      5      -0.5838      1.00000
      6       0.2935      1.00000
      7       2.6622      0.26390
      8       3.0022     -0.00816
      9       5.3566     -0.00000
     10       5.9416     -0.00000
     11       6.3238     -0.00000
     12       7.5821     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6328      1.00000
      2      -3.5934      1.00000
      3      -2.2385      1.00000
      4      -2.1993      1.00000
      5      -0.5838      1.00000
      6       0.2935      1.00000
      7       2.6622      0.26390
      8       3.0022     -0.00816
      9       5.3566     -0.00000
     10       5.9416     -0.00000
     11       6.3238     -0.00000
     12       7.5821     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6328      1.00000
      2      -3.5934      1.00000
      3      -2.2385      1.00000
      4      -2.1993      1.00000
      5      -0.5838      1.00000
      6       0.2935      1.00000
      7       2.6622      0.26389
      8       3.0022     -0.00816
      9       5.3566     -0.00000
     10       5.9416     -0.00000
     11       6.3238     -0.00000
     12       7.5821     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9616      1.00000
      2      -5.5398      1.00000
      3      -3.5773      1.00000
      4      -0.7017      1.00000
      5       2.1182      1.00160
      6       3.0043     -0.00783
      7       3.3458     -0.00000
      8       4.4333     -0.00000
      9       4.4631     -0.00000
     10       5.8830     -0.00000
     11       6.5911     -0.00000
     12       6.7177     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9616      1.00000
      2      -5.5398      1.00000
      3      -3.5773      1.00000
      4      -0.7017      1.00000
      5       2.1182      1.00160
      6       3.0043     -0.00783
      7       3.3458     -0.00000
      8       4.4333     -0.00000
      9       4.4631     -0.00000
     10       5.8830     -0.00000
     11       6.5911     -0.00000
     12       6.7177     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9616      1.00000
      2      -5.5398      1.00000
      3      -3.5773      1.00000
      4      -0.7017      1.00000
      5       2.1182      1.00160
      6       3.0043     -0.00783
      7       3.3458     -0.00000
      8       4.4333     -0.00000
      9       4.4631     -0.00000
     10       5.8830     -0.00000
     11       6.5911     -0.00000
     12       6.7177     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3575      1.00000
      2      -2.9344      1.00000
      3      -1.0608      1.00000
      4      -1.0438      1.00000
      5       0.3612      1.00000
      6       1.7435      1.00000
      7       2.2408      1.01392
      8       2.5985      0.52007
      9       3.9047     -0.00000
     10       5.1541     -0.00000
     11       5.4026     -0.00000
     12       5.9551     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3575      1.00000
      2      -2.9344      1.00000
      3      -1.0608      1.00000
      4      -1.0438      1.00000
      5       0.3612      1.00000
      6       1.7435      1.00000
      7       2.2408      1.01393
      8       2.5985      0.52007
      9       3.9047     -0.00000
     10       5.1542     -0.00000
     11       5.4026     -0.00000
     12       5.9551     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3575      1.00000
      2      -2.9344      1.00000
      3      -1.0608      1.00000
      4      -1.0438      1.00000
      5       0.3612      1.00000
      6       1.7435      1.00000
      7       2.2408      1.01393
      8       2.5985      0.52006
      9       3.9047     -0.00000
     10       5.1542     -0.00000
     11       5.4026     -0.00000
     12       5.9551     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3575      1.00000
      2      -2.9344      1.00000
      3      -1.0608      1.00000
      4      -1.0438      1.00000
      5       0.3612      1.00000
      6       1.7435      1.00000
      7       2.2408      1.01393
      8       2.5985      0.52006
      9       3.9047     -0.00000
     10       5.1542     -0.00000
     11       5.4026     -0.00000
     12       5.9551     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3575      1.00000
      2      -2.9344      1.00000
      3      -1.0608      1.00000
      4      -1.0438      1.00000
      5       0.3612      1.00000
      6       1.7435      1.00000
      7       2.2408      1.01393
      8       2.5985      0.52006
      9       3.9047     -0.00000
     10       5.1542     -0.00000
     11       5.4026     -0.00000
     12       5.9551     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3575      1.00000
      2      -2.9344      1.00000
      3      -1.0608      1.00000
      4      -1.0438      1.00000
      5       0.3612      1.00000
      6       1.7435      1.00000
      7       2.2408      1.01392
      8       2.5985      0.52007
      9       3.9047     -0.00000
     10       5.1541     -0.00000
     11       5.4026     -0.00000
     12       5.9551     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4680      1.00000
      2      -1.3712      1.00000
      3      -1.3694      1.00000
      4      -0.0877      1.00000
      5      -0.0844      1.00000
      6      -0.0069      1.00000
      7       1.6147      1.00000
      8       1.6279      1.00000
      9       3.1104     -0.00099
     10       4.9087     -0.00000
     11       5.2927     -0.00000
     12       5.3024     -0.00000
 Fermi energy:         2.6037491552

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4089      1.00000
      2     -10.0122      1.00000
      3      -8.0662      1.00000
      4      -5.1958      1.00000
      5      -1.9157      1.00000
      6       2.0343      1.00021
      7       4.5189     -0.00000
      8       6.5190     -0.00000
      9       6.7286     -0.00000
     10      10.8445      0.00000
     11      10.8825      0.00000
     12      15.5139      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.6402      1.00000
      3      -7.6913      1.00000
      4      -4.8113      1.00000
      5      -1.5371      1.00000
      6       2.4100      1.02154
      7       4.8361     -0.00000
      8       6.8266     -0.00000
      9       7.0282     -0.00000
     10      10.9086      0.00000
     11      11.1414      0.00000
     12      11.5614      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.6402      1.00000
      3      -7.6913      1.00000
      4      -4.8113      1.00000
      5      -1.5371      1.00000
      6       2.4100      1.02154
      7       4.8361     -0.00000
      8       6.8266     -0.00000
      9       7.0282     -0.00000
     10      10.9086      0.00000
     11      11.1414      0.00000
     12      11.5614      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0389      1.00000
      2      -9.6402      1.00000
      3      -7.6913      1.00000
      4      -4.8113      1.00000
      5      -1.5371      1.00000
      6       2.4100      1.02154
      7       4.8361     -0.00000
      8       6.8266     -0.00000
      9       7.0282     -0.00000
     10      10.9086      0.00000
     11      11.1414      0.00000
     12      11.5614      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9287      1.00000
      2      -8.5237      1.00000
      3      -6.5667      1.00000
      4      -3.6638      1.00000
      5      -0.4140      1.00000
      6       3.4414     -0.00000
      7       5.6813     -0.00000
      8       6.6035     -0.00000
      9       7.7360     -0.00000
     10       7.8890     -0.00000
     11       8.1169      0.00000
     12       9.5437      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9287      1.00000
      2      -8.5237      1.00000
      3      -6.5667      1.00000
      4      -3.6638      1.00000
      5      -0.4140      1.00000
      6       3.4414     -0.00000
      7       5.6813     -0.00000
      8       6.6035     -0.00000
      9       7.7360     -0.00000
     10       7.8890     -0.00000
     11       8.1169      0.00000
     12       9.5437      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9287      1.00000
      2      -8.5237      1.00000
      3      -6.5667      1.00000
      4      -3.6638      1.00000
      5      -0.4140      1.00000
      6       3.4414     -0.00000
      7       5.6813     -0.00000
      8       6.6035     -0.00000
      9       7.7360     -0.00000
     10       7.8890     -0.00000
     11       8.1169      0.00000
     12       9.5437      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0754      1.00000
      2      -6.6594      1.00000
      3      -4.6937      1.00000
      4      -1.7885      1.00000
      5       1.2076      1.00000
      6       2.1497      1.00307
      7       3.4717     -0.00000
      8       5.2124     -0.00000
      9       5.4003     -0.00000
     10       7.3966     -0.00000
     11       7.8918     -0.00000
     12       9.2941      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0754      1.00000
      2      -6.6594      1.00000
      3      -4.6937      1.00000
      4      -1.7885      1.00000
      5       1.2076      1.00000
      6       2.1497      1.00307
      7       3.4717     -0.00000
      8       5.2124     -0.00000
      9       5.4003     -0.00000
     10       7.3966     -0.00000
     11       7.8918     -0.00000
     12       9.2875      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0754      1.00000
      2      -6.6594      1.00000
      3      -4.6937      1.00000
      4      -1.7885      1.00000
      5       1.2076      1.00000
      6       2.1497      1.00307
      7       3.4717     -0.00000
      8       5.2124     -0.00000
      9       5.4003     -0.00000
     10       7.3966     -0.00000
     11       7.8918     -0.00000
     12       9.6549      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4726      1.00000
      2      -4.0490      1.00000
      3      -2.1553      1.00000
      4      -2.1304      1.00000
      5      -0.7219      1.00000
      6       0.8926      1.00000
      7       1.6267      1.00000
      8       4.0345     -0.00000
      9       4.2746     -0.00000
     10       7.0525     -0.00000
     11       7.5343     -0.00000
     12       9.7422      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4726      1.00000
      2      -4.0490      1.00000
      3      -2.1553      1.00000
      4      -2.1304      1.00000
      5      -0.7219      1.00000
      6       0.8926      1.00000
      7       1.6267      1.00000
      8       4.0345     -0.00000
      9       4.2746     -0.00000
     10       7.0525     -0.00000
     11       7.5343     -0.00000
     12       9.7422      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4726      1.00000
      2      -4.0490      1.00000
      3      -2.1553      1.00000
      4      -2.1304      1.00000
      5      -0.7219      1.00000
      6       0.8926      1.00000
      7       1.6267      1.00000
      8       4.0345     -0.00000
      9       4.2746     -0.00000
     10       7.0525     -0.00000
     11       7.5343     -0.00000
     12       9.7422      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2988      1.00000
      2      -8.8960      1.00000
      3      -6.9417      1.00000
      4      -4.0455      1.00000
      5      -0.7857      1.00000
      6       3.1200     -0.00080
      7       5.4501     -0.00000
      8       7.3961     -0.00000
      9       7.5542     -0.00000
     10       9.2690      0.00000
     11       9.2701      0.00000
     12      10.2748      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2988      1.00000
      2      -8.8960      1.00000
      3      -6.9417      1.00000
      4      -4.0455      1.00000
      5      -0.7857      1.00000
      6       3.1200     -0.00080
      7       5.4501     -0.00000
      8       7.3961     -0.00000
      9       7.5542     -0.00000
     10       9.2690      0.00000
     11       9.2701      0.00000
     12      10.2748      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2988      1.00000
      2      -8.8960      1.00000
      3      -6.9417      1.00000
      4      -4.0455      1.00000
      5      -0.7857      1.00000
      6       3.1200     -0.00080
      7       5.4501     -0.00000
      8       7.3961     -0.00000
      9       7.5542     -0.00000
     10       9.2690      0.00000
     11       9.2701      0.00000
     12      10.2754      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8174      1.00000
      2      -7.4059      1.00000
      3      -5.4429      1.00000
      4      -2.5293      1.00000
      5       0.6748      1.00000
      6       4.0089     -0.00000
      7       4.9044     -0.00000
      8       5.9016     -0.00000
      9       6.6993     -0.00000
     10       7.4730     -0.00000
     11       7.6081     -0.00000
     12       8.7682      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8174      1.00000
      2      -7.4059      1.00000
      3      -5.4429      1.00000
      4      -2.5293      1.00000
      5       0.6748      1.00000
      6       4.0089     -0.00000
      7       4.9044     -0.00000
      8       5.9016     -0.00000
      9       6.6993     -0.00000
     10       7.4730     -0.00000
     11       7.6081     -0.00000
     12       8.7682      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8174      1.00000
      2      -7.4059      1.00000
      3      -5.4429      1.00000
      4      -2.5293      1.00000
      5       0.6748      1.00000
      6       4.0089     -0.00000
      7       4.9044     -0.00000
      8       5.9016     -0.00000
      9       6.6993     -0.00000
     10       7.4730     -0.00000
     11       7.6081     -0.00000
     12       8.7682      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8174      1.00000
      2      -7.4059      1.00000
      3      -5.4429      1.00000
      4      -2.5293      1.00000
      5       0.6748      1.00000
      6       4.0089     -0.00000
      7       4.9044     -0.00000
      8       5.9016     -0.00000
      9       6.6993     -0.00000
     10       7.4730     -0.00000
     11       7.6081     -0.00000
     12       8.7682      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8174      1.00000
      2      -7.4059      1.00000
      3      -5.4429      1.00000
      4      -2.5293      1.00000
      5       0.6748      1.00000
      6       4.0089     -0.00000
      7       4.9044     -0.00000
      8       5.9016     -0.00000
      9       6.6993     -0.00000
     10       7.4730     -0.00000
     11       7.6081     -0.00000
     12       8.7682      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8174      1.00000
      2      -7.4059      1.00000
      3      -5.4429      1.00000
      4      -2.5293      1.00000
      5       0.6748      1.00000
      6       4.0089     -0.00000
      7       4.9044     -0.00000
      8       5.9016     -0.00000
      9       6.6993     -0.00000
     10       7.4730     -0.00000
     11       7.6081     -0.00000
     12       8.7682      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5894      1.00000
      2      -5.1663      1.00000
      3      -3.2073      1.00000
      4      -0.4966      1.00000
      5       0.2046      1.00000
      6       1.6495      1.00000
      7       3.0295     -0.00514
      8       3.5784     -0.00000
      9       5.8312     -0.00000
     10       6.4454     -0.00000
     11       6.9453     -0.00000
     12       8.0628     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5894      1.00000
      2      -5.1663      1.00000
      3      -3.2073      1.00000
      4      -0.4966      1.00000
      5       0.2046      1.00000
      6       1.6495      1.00000
      7       3.0295     -0.00514
      8       3.5784     -0.00000
      9       5.8312     -0.00000
     10       6.4454     -0.00000
     11       6.9453     -0.00000
     12       8.0628     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5894      1.00000
      2      -5.1663      1.00000
      3      -3.2073      1.00000
      4      -0.4966      1.00000
      5       0.2046      1.00000
      6       1.6495      1.00000
      7       3.0295     -0.00514
      8       3.5784     -0.00000
      9       5.8312     -0.00000
     10       6.4454     -0.00000
     11       6.9453     -0.00000
     12       8.0628     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5894      1.00000
      2      -5.1663      1.00000
      3      -3.2073      1.00000
      4      -0.4966      1.00000
      5       0.2046      1.00000
      6       1.6495      1.00000
      7       3.0295     -0.00514
      8       3.5784     -0.00000
      9       5.8312     -0.00000
     10       6.4454     -0.00000
     11       6.9453     -0.00000
     12       8.0628     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5894      1.00000
      2      -5.1663      1.00000
      3      -3.2073      1.00000
      4      -0.4966      1.00000
      5       0.2046      1.00000
      6       1.6495      1.00000
      7       3.0295     -0.00514
      8       3.5784     -0.00000
      9       5.8312     -0.00000
     10       6.4454     -0.00000
     11       6.9453     -0.00000
     12       8.0628     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5894      1.00000
      2      -5.1663      1.00000
      3      -3.2073      1.00000
      4      -0.4966      1.00000
      5       0.2046      1.00000
      6       1.6495      1.00000
      7       3.0295     -0.00514
      8       3.5784     -0.00000
      9       5.8312     -0.00000
     10       6.4454     -0.00000
     11       6.9453     -0.00000
     12       8.0628     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6331      1.00000
      2      -3.5936      1.00000
      3      -2.2388      1.00000
      4      -2.1994      1.00000
      5      -0.5840      1.00000
      6       0.2932      1.00000
      7       2.6616      0.26587
      8       3.0020     -0.00818
      9       5.3563     -0.00000
     10       5.9415     -0.00000
     11       6.3236     -0.00000
     12       7.5819     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6331      1.00000
      2      -3.5936      1.00000
      3      -2.2388      1.00000
      4      -2.1994      1.00000
      5      -0.5840      1.00000
      6       0.2932      1.00000
      7       2.6616      0.26587
      8       3.0020     -0.00818
      9       5.3563     -0.00000
     10       5.9415     -0.00000
     11       6.3236     -0.00000
     12       7.5819     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6331      1.00000
      2      -3.5936      1.00000
      3      -2.2388      1.00000
      4      -2.1994      1.00000
      5      -0.5840      1.00000
      6       0.2932      1.00000
      7       2.6616      0.26587
      8       3.0020     -0.00818
      9       5.3563     -0.00000
     10       5.9415     -0.00000
     11       6.3236     -0.00000
     12       7.5819     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9618      1.00000
      2      -5.5400      1.00000
      3      -3.5776      1.00000
      4      -0.7020      1.00000
      5       2.1179      1.00159
      6       3.0042     -0.00785
      7       3.3457     -0.00000
      8       4.4330     -0.00000
      9       4.4630     -0.00000
     10       5.8828     -0.00000
     11       6.5909     -0.00000
     12       6.7175     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9618      1.00000
      2      -5.5400      1.00000
      3      -3.5776      1.00000
      4      -0.7020      1.00000
      5       2.1179      1.00159
      6       3.0042     -0.00785
      7       3.3457     -0.00000
      8       4.4330     -0.00000
      9       4.4630     -0.00000
     10       5.8827     -0.00000
     11       6.5909     -0.00000
     12       6.7175     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9618      1.00000
      2      -5.5400      1.00000
      3      -3.5776      1.00000
      4      -0.7020      1.00000
      5       2.1179      1.00159
      6       3.0042     -0.00785
      7       3.3457     -0.00000
      8       4.4330     -0.00000
      9       4.4630     -0.00000
     10       5.8828     -0.00000
     11       6.5909     -0.00000
     12       6.7175     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3577      1.00000
      2      -2.9346      1.00000
      3      -1.0611      1.00000
      4      -1.0440      1.00000
      5       0.3609      1.00000
      6       1.7433      1.00000
      7       2.2406      1.01389
      8       2.5981      0.52178
      9       3.9045     -0.00000
     10       5.1539     -0.00000
     11       5.4024     -0.00000
     12       5.9548     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3577      1.00000
      2      -2.9346      1.00000
      3      -1.0611      1.00000
      4      -1.0440      1.00000
      5       0.3610      1.00000
      6       1.7433      1.00000
      7       2.2406      1.01389
      8       2.5981      0.52178
      9       3.9045     -0.00000
     10       5.1539     -0.00000
     11       5.4024     -0.00000
     12       5.9548     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3577      1.00000
      2      -2.9346      1.00000
      3      -1.0611      1.00000
      4      -1.0440      1.00000
      5       0.3610      1.00000
      6       1.7433      1.00000
      7       2.2406      1.01389
      8       2.5981      0.52178
      9       3.9045     -0.00000
     10       5.1539     -0.00000
     11       5.4024     -0.00000
     12       5.9548     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3577      1.00000
      2      -2.9346      1.00000
      3      -1.0611      1.00000
      4      -1.0440      1.00000
      5       0.3610      1.00000
      6       1.7433      1.00000
      7       2.2406      1.01389
      8       2.5981      0.52177
      9       3.9045     -0.00000
     10       5.1539     -0.00000
     11       5.4024     -0.00000
     12       5.9548     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3577      1.00000
      2      -2.9346      1.00000
      3      -1.0611      1.00000
      4      -1.0440      1.00000
      5       0.3610      1.00000
      6       1.7433      1.00000
      7       2.2406      1.01389
      8       2.5981      0.52178
      9       3.9045     -0.00000
     10       5.1539     -0.00000
     11       5.4024     -0.00000
     12       5.9548     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3577      1.00000
      2      -2.9346      1.00000
      3      -1.0611      1.00000
      4      -1.0440      1.00000
      5       0.3610      1.00000
      6       1.7433      1.00000
      7       2.2406      1.01389
      8       2.5981      0.52178
      9       3.9045     -0.00000
     10       5.1539     -0.00000
     11       5.4024     -0.00000
     12       5.9548     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4683      1.00000
      2      -1.3714      1.00000
      3      -1.3696      1.00000
      4      -0.0879      1.00000
      5      -0.0846      1.00000
      6      -0.0073      1.00000
      7       1.6145      1.00000
      8       1.6277      1.00000
      9       3.1101     -0.00100
     10       4.9081     -0.00000
     11       5.2924     -0.00000
     12       5.3022     -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
  8.086  13.805  -0.000  -0.002   0.000  -0.000  -0.007  -0.000
 13.805  23.561  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.805  23.561  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.536 -61.711  -0.000  -0.008   0.000   0.000  -0.034  -0.000
-61.711  32.963   0.000  -0.004  -0.000  -0.000   0.020   0.000
 -0.000   0.000   2.124   0.000  -0.000  -0.329  -0.000   0.000
 -0.008  -0.004   0.000   1.655  -0.000  -0.000  -0.254   0.000
  0.000  -0.000  -0.000  -0.000   2.124   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.034   0.020  -0.000  -0.254   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.003   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.003  -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
  0.001  -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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.5230: real time     80.0936
    FORNL :  cpu time      0.3282: real time      0.3329
    FORCOR:  cpu time      1.8786: real time      1.8901
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.329E-05 -.104E-05 0.157E+03   0.458E-13 0.278E-13 -.156E+03   -.399E-05 0.183E-05 -.131E+01
   0.230E-05 -.224E-05 0.538E+02   -.158E-12 -.854E-13 -.535E+02   -.258E-05 0.275E-05 -.316E+00
   -.260E-05 -.264E-05 -.536E+02   0.160E-12 0.888E-13 0.534E+02   0.189E-05 0.303E-05 0.265E+00
   0.268E-05 -.148E-05 -.157E+03   -.471E-13 -.264E-13 0.156E+03   -.303E-05 0.244E-05 0.135E+01
 -----------------------------------------------------------------------------------------------
   0.549E-05 -.819E-05 0.884E-02   0.721E-15 0.484E-14 0.000E+00   -.770E-05 0.100E-04 -.113E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001      0.030971
      1.42873      0.82488      2.35468         0.000000     -0.000000     -0.000818
      2.85746      1.64976      4.62539        -0.000001     -0.000000     -0.009536
      0.00000      0.00000      6.97430        -0.000000      0.000000     -0.020617
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002     -0.003455


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88477435 eV

  energy  without entropy=      -10.87865480  energy(sigma->0) =      -10.88273450
 
 d Force = 0.6631085E-05[ 0.632E-05, 0.694E-05]  d Energy = 0.8438583E-05-0.181E-05
 d Force =-0.8274056E-01[-0.828E-01,-0.827E-01]  d Ewald  =-0.8274056E-01 0.308E-09


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


    POTLOK:  cpu time      1.8793: real time      1.8912


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.249E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5444
 eigenvalue spectrum of G is  1.5444


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


    WAVPRE:  cpu time      0.0053: real time      0.0584
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0331: real time      0.0333
    POTLOK:  cpu time      1.8778: real time      1.8899
    EDDIAG:  cpu time     96.8372: real time     97.6085
    CHARGE:  cpu time      0.1314: real time      0.1327
 writing wavefunctions
     LOOP+:  cpu time    675.9486: real time    682.3117


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


    POTLOK:  cpu time      0.6440: real time      0.6494
    SETDIJ:  cpu time      1.2377: real time      1.2432
    TRIAL :  cpu time     97.2762: real time     98.0848
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.2957: real time    100.1169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1018902E-03  (-0.3062269E-03)
 number of electron      12.0000000 magnetization      -0.0004356
 augmentation part       -0.0004060 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.04017487
  -Hartree energ DENC   =      -516.21727423
  -exchange      EXHF   =        26.52834045
  -V(xc)+E(xc)   XCENC  =       -66.87528939
  PAW double counting   =     80425.11478618   -80344.34932353
  entropy T*S    EENTRO =        -0.00613432
  eigenvalues    EBANDS =       -35.02938515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88467060 eV

  energy without entropy =      -10.87853628  energy(sigma->0) =      -10.88262583
  exchange ACFDT corr.  =        -0.00771020  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6479
    SETDIJ:  cpu time      1.2384: real time      1.2439
    TRIAL :  cpu time     97.0877: real time     97.8963
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1313: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     99.1019: real time     99.9232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6482794E-04  (-0.5598336E-04)
 number of electron      12.0000000 magnetization      -0.0004407
 augmentation part       -0.0004042 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.04017487
  -Hartree energ DENC   =      -516.27753663
  -exchange      EXHF   =        26.52878687
  -V(xc)+E(xc)   XCENC  =       -66.87513766
  PAW double counting   =     80427.61568959   -80346.85024979
  entropy T*S    EENTRO =        -0.00613508
  eigenvalues    EBANDS =       -34.96976151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88473543 eV

  energy without entropy =      -10.87860035  energy(sigma->0) =      -10.88269040
  exchange ACFDT corr.  =        -0.00770700  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2357: real time      1.2416
    TRIAL :  cpu time     97.0580: real time     97.8562
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.0712: real time     99.8820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4246333E-04  (-0.6324701E-04)
 number of electron      12.0000000 magnetization      -0.0004467
 augmentation part       -0.0004020 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.04017487
  -Hartree energ DENC   =      -516.32022691
  -exchange      EXHF   =        26.52916039
  -V(xc)+E(xc)   XCENC  =       -66.87500970
  PAW double counting   =     80429.87729562   -80349.11185626
  entropy T*S    EENTRO =        -0.00613610
  eigenvalues    EBANDS =       -34.92761397
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88477789 eV

  energy without entropy =      -10.87864179  energy(sigma->0) =      -10.88273252
  exchange ACFDT corr.  =        -0.00770305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6474
    SETDIJ:  cpu time      1.2365: real time      1.2425
    TRIAL :  cpu time     96.9704: real time     97.7651
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1313: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     98.9826: real time     99.7900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5444977E-05  (-0.2839024E-04)
 number of electron      12.0000000 magnetization      -0.0004535
 augmentation part       -0.0003998 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.04017487
  -Hartree energ DENC   =      -516.32147133
  -exchange      EXHF   =        26.52927633
  -V(xc)+E(xc)   XCENC  =       -66.87497024
  PAW double counting   =     80431.33371605   -80350.56825916
  entropy T*S    EENTRO =        -0.00613767
  eigenvalues    EBANDS =       -34.92654690
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88478334 eV

  energy without entropy =      -10.87864567  energy(sigma->0) =      -10.88273745
  exchange ACFDT corr.  =        -0.00770189  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6474
    SETDIJ:  cpu time      1.2369: real time      1.2423
    TRIAL :  cpu time     97.1233: real time     97.9183
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.1362: real time     99.9433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929150E-04  (-0.1170352E-04)
 number of electron      12.0000000 magnetization      -0.0004606
 augmentation part       -0.0003980 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.04017487
  -Hartree energ DENC   =      -516.30234668
  -exchange      EXHF   =        26.52922925
  -V(xc)+E(xc)   XCENC  =       -66.87498733
  PAW double counting   =     80432.38521701   -80351.61975947
  entropy T*S    EENTRO =        -0.00613851
  eigenvalues    EBANDS =       -34.94562577
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88480263 eV

  energy without entropy =      -10.87866412  energy(sigma->0) =      -10.88275646
  exchange ACFDT corr.  =        -0.00770398  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6418: real time      0.6473
    SETDIJ:  cpu time      1.2374: real time      1.2429
    TRIAL :  cpu time     97.0850: real time     97.8825
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.0988: real time     99.9087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5565234E-06  (-0.1164865E-04)
 number of electron      12.0000000 magnetization      -0.0004680
 augmentation part       -0.0003967 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.04017487
  -Hartree energ DENC   =      -516.29000894
  -exchange      EXHF   =        26.52917044
  -V(xc)+E(xc)   XCENC  =       -66.87500810
  PAW double counting   =     80433.14838237   -80352.38290875
  entropy T*S    EENTRO =        -0.00613825
  eigenvalues    EBANDS =       -34.95789859
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88480207 eV

  energy without entropy =      -10.87866382  energy(sigma->0) =      -10.88275599
  exchange ACFDT corr.  =        -0.00770543  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2367: real time      1.2427
    TRIAL :  cpu time     97.1485: real time     97.9486
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.7761: real time     97.5407
    CHARGE:  cpu time      0.1314: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time    195.9377: real time    197.5150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6971124E-05  (-0.2008138E-05)
 number of electron      12.0000000 magnetization      -0.0004755
 augmentation part       -0.0003957 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.04017487
  -Hartree energ DENC   =      -516.29131992
  -exchange      EXHF   =        26.52916678
  -V(xc)+E(xc)   XCENC  =       -66.87501212
  PAW double counting   =     80433.82460953   -80353.05912257
  entropy T*S    EENTRO =        -0.00613792
  eigenvalues    EBANDS =       -34.95659050
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88480904 eV

  energy without entropy =      -10.87867112  energy(sigma->0) =      -10.88276307
  exchange ACFDT corr.  =        -0.00770456  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8437


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4813       2 -70.3814       3 -70.3775       4 -70.4747
 
 
 
 E-fermi :   2.6036     XC(G=0):  -4.7713     alpha+bet : -8.1680

 Fermi energy:         2.6035557262

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4105      1.00000
      2     -10.0128      1.00000
      3      -8.0664      1.00000
      4      -5.1944      1.00000
      5      -1.9152      1.00000
      6       2.0365      1.00023
      7       4.5196     -0.00000
      8       6.5194     -0.00000
      9       6.7294     -0.00000
     10      10.8454      0.00000
     11      10.8825      0.00000
     12      15.4753      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0406      1.00000
      2      -9.6409      1.00000
      3      -7.6915      1.00000
      4      -4.8099      1.00000
      5      -1.5366      1.00000
      6       2.4121      1.02023
      7       4.8369     -0.00000
      8       6.8270     -0.00000
      9       7.0289     -0.00000
     10      10.9084      0.00000
     11      11.1415      0.00000
     12      11.5608      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0406      1.00000
      2      -9.6409      1.00000
      3      -7.6915      1.00000
      4      -4.8099      1.00000
      5      -1.5366      1.00000
      6       2.4121      1.02023
      7       4.8369     -0.00000
      8       6.8270     -0.00000
      9       7.0289     -0.00000
     10      10.9084      0.00000
     11      11.1415      0.00000
     12      11.5608      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0406      1.00000
      2      -9.6409      1.00000
      3      -7.6915      1.00000
      4      -4.8099      1.00000
      5      -1.5366      1.00000
      6       2.4121      1.02023
      7       4.8369     -0.00000
      8       6.8270     -0.00000
      9       7.0289     -0.00000
     10      10.9084      0.00000
     11      11.1415      0.00000
     12      11.5608      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9303      1.00000
      2      -8.5244      1.00000
      3      -6.5669      1.00000
      4      -3.6624      1.00000
      5      -0.4136      1.00000
      6       3.4432     -0.00000
      7       5.6818     -0.00000
      8       6.6022     -0.00000
      9       7.7362     -0.00000
     10       7.8888     -0.00000
     11       8.1173      0.00000
     12       9.5436      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9303      1.00000
      2      -8.5244      1.00000
      3      -6.5669      1.00000
      4      -3.6624      1.00000
      5      -0.4136      1.00000
      6       3.4432     -0.00000
      7       5.6818     -0.00000
      8       6.6022     -0.00000
      9       7.7362     -0.00000
     10       7.8888     -0.00000
     11       8.1173      0.00000
     12       9.5436      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9303      1.00000
      2      -8.5244      1.00000
      3      -6.5669      1.00000
      4      -3.6624      1.00000
      5      -0.4136      1.00000
      6       3.4432     -0.00000
      7       5.6818     -0.00000
      8       6.6022     -0.00000
      9       7.7362     -0.00000
     10       7.8888     -0.00000
     11       8.1173      0.00000
     12       9.5436      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.6601      1.00000
      3      -4.6939      1.00000
      4      -1.7870      1.00000
      5       1.2075      1.00000
      6       2.1486      1.00300
      7       3.4711     -0.00000
      8       5.2127     -0.00000
      9       5.4016     -0.00000
     10       7.3973     -0.00000
     11       7.8932     -0.00000
     12       9.9245      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.6601      1.00000
      3      -4.6939      1.00000
      4      -1.7870      1.00000
      5       1.2075      1.00000
      6       2.1486      1.00300
      7       3.4711     -0.00000
      8       5.2127     -0.00000
      9       5.4016     -0.00000
     10       7.3973     -0.00000
     11       7.8932     -0.00000
     12       9.6998      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.6601      1.00000
      3      -4.6939      1.00000
      4      -1.7870      1.00000
      5       1.2075      1.00000
      6       2.1486      1.00300
      7       3.4711     -0.00000
      8       5.2127     -0.00000
      9       5.4016     -0.00000
     10       7.3973     -0.00000
     11       7.8932     -0.00000
     12      10.0940      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4744      1.00000
      2      -4.0497      1.00000
      3      -2.1566      1.00000
      4      -2.1312      1.00000
      5      -0.7224      1.00000
      6       0.8934      1.00000
      7       1.6272      1.00000
      8       4.0351     -0.00000
      9       4.2761     -0.00000
     10       7.0533     -0.00000
     11       7.5359     -0.00000
     12       9.7404      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4744      1.00000
      2      -4.0497      1.00000
      3      -2.1566      1.00000
      4      -2.1312      1.00000
      5      -0.7224      1.00000
      6       0.8934      1.00000
      7       1.6272      1.00000
      8       4.0351     -0.00000
      9       4.2761     -0.00000
     10       7.0533     -0.00000
     11       7.5359     -0.00000
     12       9.7404      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4744      1.00000
      2      -4.0497      1.00000
      3      -2.1566      1.00000
      4      -2.1312      1.00000
      5      -0.7224      1.00000
      6       0.8934      1.00000
      7       1.6273      1.00000
      8       4.0351     -0.00000
      9       4.2761     -0.00000
     10       7.0533     -0.00000
     11       7.5359     -0.00000
     12       9.7404      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3005      1.00000
      2      -8.8967      1.00000
      3      -6.9419      1.00000
      4      -4.0440      1.00000
      5      -0.7852      1.00000
      6       3.1219     -0.00076
      7       5.4509     -0.00000
      8       7.3963     -0.00000
      9       7.5547     -0.00000
     10       9.2659      0.00000
     11       9.2703      0.00000
     12      10.2740      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3005      1.00000
      2      -8.8967      1.00000
      3      -6.9419      1.00000
      4      -4.0440      1.00000
      5      -0.7852      1.00000
      6       3.1219     -0.00076
      7       5.4509     -0.00000
      8       7.3963     -0.00000
      9       7.5547     -0.00000
     10       9.2659      0.00000
     11       9.2703      0.00000
     12      10.2746      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3005      1.00000
      2      -8.8967      1.00000
      3      -6.9419      1.00000
      4      -4.0440      1.00000
      5      -0.7852      1.00000
      6       3.1219     -0.00076
      7       5.4509     -0.00000
      8       7.3963     -0.00000
      9       7.5547     -0.00000
     10       9.2659      0.00000
     11       9.2703      0.00000
     12      10.2741      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8191      1.00000
      2      -7.4065      1.00000
      3      -5.4431      1.00000
      4      -2.5278      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9045     -0.00000
      8       5.9011     -0.00000
      9       6.6998     -0.00000
     10       7.4721     -0.00000
     11       7.6073     -0.00000
     12       8.7677      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8191      1.00000
      2      -7.4065      1.00000
      3      -5.4431      1.00000
      4      -2.5278      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9045     -0.00000
      8       5.9011     -0.00000
      9       6.6998     -0.00000
     10       7.4721     -0.00000
     11       7.6073     -0.00000
     12       8.7677      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8191      1.00000
      2      -7.4065      1.00000
      3      -5.4431      1.00000
      4      -2.5278      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9045     -0.00000
      8       5.9011     -0.00000
      9       6.6998     -0.00000
     10       7.4721     -0.00000
     11       7.6073     -0.00000
     12       8.7677      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8191      1.00000
      2      -7.4065      1.00000
      3      -5.4431      1.00000
      4      -2.5278      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9045     -0.00000
      8       5.9011     -0.00000
      9       6.6998     -0.00000
     10       7.4721     -0.00000
     11       7.6073     -0.00000
     12       8.7677      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8191      1.00000
      2      -7.4065      1.00000
      3      -5.4431      1.00000
      4      -2.5278      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9045     -0.00000
      8       5.9011     -0.00000
      9       6.6998     -0.00000
     10       7.4721     -0.00000
     11       7.6073     -0.00000
     12       8.7677      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8191      1.00000
      2      -7.4065      1.00000
      3      -5.4431      1.00000
      4      -2.5278      1.00000
      5       0.6753      1.00000
      6       4.0087     -0.00000
      7       4.9045     -0.00000
      8       5.9011     -0.00000
      9       6.6998     -0.00000
     10       7.4721     -0.00000
     11       7.6073     -0.00000
     12       8.7677      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.1670      1.00000
      3      -3.2075      1.00000
      4      -0.4960      1.00000
      5       0.2036      1.00000
      6       1.6489      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8312     -0.00000
     10       6.4464     -0.00000
     11       6.9456     -0.00000
     12       8.0627     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.1670      1.00000
      3      -3.2075      1.00000
      4      -0.4960      1.00000
      5       0.2036      1.00000
      6       1.6489      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8312     -0.00000
     10       6.4464     -0.00000
     11       6.9456     -0.00000
     12       8.0627     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.1670      1.00000
      3      -3.2075      1.00000
      4      -0.4960      1.00000
      5       0.2036      1.00000
      6       1.6489      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8312     -0.00000
     10       6.4464     -0.00000
     11       6.9456     -0.00000
     12       8.0627     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.1670      1.00000
      3      -3.2075      1.00000
      4      -0.4960      1.00000
      5       0.2036      1.00000
      6       1.6489      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8312     -0.00000
     10       6.4464     -0.00000
     11       6.9456     -0.00000
     12       8.0627     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.1670      1.00000
      3      -3.2075      1.00000
      4      -0.4960      1.00000
      5       0.2036      1.00000
      6       1.6489      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8312     -0.00000
     10       6.4464     -0.00000
     11       6.9456     -0.00000
     12       8.0627     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5912      1.00000
      2      -5.1670      1.00000
      3      -3.2075      1.00000
      4      -0.4960      1.00000
      5       0.2036      1.00000
      6       1.6489      1.00000
      7       3.0300     -0.00510
      8       3.5782     -0.00000
      9       5.8312     -0.00000
     10       6.4464     -0.00000
     11       6.9456     -0.00000
     12       8.0627     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6348      1.00000
      2      -3.5955      1.00000
      3      -2.2395      1.00000
      4      -2.2002      1.00000
      5      -0.5845      1.00000
      6       0.2932      1.00000
      7       2.6634      0.25945
      8       3.0032     -0.00802
      9       5.3562     -0.00000
     10       5.9421     -0.00000
     11       6.3225     -0.00000
     12       7.5814     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6348      1.00000
      2      -3.5955      1.00000
      3      -2.2395      1.00000
      4      -2.2002      1.00000
      5      -0.5845      1.00000
      6       0.2932      1.00000
      7       2.6634      0.25946
      8       3.0032     -0.00802
      9       5.3562     -0.00000
     10       5.9421     -0.00000
     11       6.3225     -0.00000
     12       7.5814     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6348      1.00000
      2      -3.5955      1.00000
      3      -2.2395      1.00000
      4      -2.2002      1.00000
      5      -0.5845      1.00000
      6       0.2932      1.00000
      7       2.6634      0.25945
      8       3.0032     -0.00802
      9       5.3562     -0.00000
     10       5.9421     -0.00000
     11       6.3225     -0.00000
     12       7.5814     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9635      1.00000
      2      -5.5407      1.00000
      3      -3.5778      1.00000
      4      -0.7006      1.00000
      5       2.1176      1.00158
      6       3.0024     -0.00807
      7       3.3446     -0.00000
      8       4.4322     -0.00000
      9       4.4626     -0.00000
     10       5.8826     -0.00000
     11       6.5927     -0.00000
     12       6.7175     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9635      1.00000
      2      -5.5407      1.00000
      3      -3.5778      1.00000
      4      -0.7006      1.00000
      5       2.1176      1.00158
      6       3.0024     -0.00807
      7       3.3446     -0.00000
      8       4.4322     -0.00000
      9       4.4626     -0.00000
     10       5.8826     -0.00000
     11       6.5927     -0.00000
     12       6.7175     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9635      1.00000
      2      -5.5407      1.00000
      3      -3.5778      1.00000
      4      -0.7006      1.00000
      5       2.1176      1.00158
      6       3.0024     -0.00807
      7       3.3446     -0.00000
      8       4.4322     -0.00000
      9       4.4626     -0.00000
     10       5.8826     -0.00000
     11       6.5927     -0.00000
     12       6.7175     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9354      1.00000
      3      -1.0614      1.00000
      4      -1.0459      1.00000
      5       0.3604      1.00000
      6       1.7432      1.00000
      7       2.2398      1.01375
      8       2.5979      0.52285
      9       3.9043     -0.00000
     10       5.1544     -0.00000
     11       5.4032     -0.00000
     12       5.9552     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9354      1.00000
      3      -1.0614      1.00000
      4      -1.0459      1.00000
      5       0.3604      1.00000
      6       1.7432      1.00000
      7       2.2398      1.01375
      8       2.5979      0.52285
      9       3.9044     -0.00000
     10       5.1544     -0.00000
     11       5.4032     -0.00000
     12       5.9552     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9354      1.00000
      3      -1.0614      1.00000
      4      -1.0459      1.00000
      5       0.3604      1.00000
      6       1.7432      1.00000
      7       2.2398      1.01375
      8       2.5979      0.52285
      9       3.9044     -0.00000
     10       5.1544     -0.00000
     11       5.4032     -0.00000
     12       5.9552     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9354      1.00000
      3      -1.0614      1.00000
      4      -1.0459      1.00000
      5       0.3604      1.00000
      6       1.7432      1.00000
      7       2.2398      1.01375
      8       2.5979      0.52285
      9       3.9044     -0.00000
     10       5.1544     -0.00000
     11       5.4032     -0.00000
     12       5.9552     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9354      1.00000
      3      -1.0614      1.00000
      4      -1.0459      1.00000
      5       0.3604      1.00000
      6       1.7432      1.00000
      7       2.2398      1.01375
      8       2.5979      0.52285
      9       3.9044     -0.00000
     10       5.1544     -0.00000
     11       5.4032     -0.00000
     12       5.9552     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9354      1.00000
      3      -1.0614      1.00000
      4      -1.0459      1.00000
      5       0.3604      1.00000
      6       1.7432      1.00000
      7       2.2398      1.01375
      8       2.5979      0.52285
      9       3.9044     -0.00000
     10       5.1544     -0.00000
     11       5.4032     -0.00000
     12       5.9552     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4700      1.00000
      2      -1.3725      1.00000
      3      -1.3724      1.00000
      4      -0.0907      1.00000
      5      -0.0835      1.00000
      6      -0.0080      1.00000
      7       1.6193      1.00000
      8       1.6221      1.00000
      9       3.1103     -0.00100
     10       4.9096     -0.00000
     11       5.2955     -0.00000
     12       5.3021     -0.00000
 Fermi energy:         2.6035557262

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4108      1.00000
      2     -10.0130      1.00000
      3      -8.0666      1.00000
      4      -5.1947      1.00000
      5      -1.9154      1.00000
      6       2.0363      1.00023
      7       4.5196     -0.00000
      8       6.5193     -0.00000
      9       6.7293     -0.00000
     10      10.8453      0.00000
     11      10.8824      0.00000
     12      15.5129      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0408      1.00000
      2      -9.6411      1.00000
      3      -7.6917      1.00000
      4      -4.8102      1.00000
      5      -1.5368      1.00000
      6       2.4119      1.02033
      7       4.8368     -0.00000
      8       6.8269     -0.00000
      9       7.0288     -0.00000
     10      10.9083      0.00000
     11      11.1414      0.00000
     12      11.5607      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0408      1.00000
      2      -9.6411      1.00000
      3      -7.6917      1.00000
      4      -4.8102      1.00000
      5      -1.5368      1.00000
      6       2.4119      1.02033
      7       4.8368     -0.00000
      8       6.8269     -0.00000
      9       7.0288     -0.00000
     10      10.9083      0.00000
     11      11.1414      0.00000
     12      11.5607      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0408      1.00000
      2      -9.6411      1.00000
      3      -7.6917      1.00000
      4      -4.8102      1.00000
      5      -1.5368      1.00000
      6       2.4119      1.02033
      7       4.8368     -0.00000
      8       6.8269     -0.00000
      9       7.0288     -0.00000
     10      10.9083      0.00000
     11      11.1414      0.00000
     12      11.5607      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9305      1.00000
      2      -8.5246      1.00000
      3      -6.5672      1.00000
      4      -3.6627      1.00000
      5      -0.4138      1.00000
      6       3.4431     -0.00000
      7       5.6817     -0.00000
      8       6.6021     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1172      0.00000
     12       9.5434      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9305      1.00000
      2      -8.5246      1.00000
      3      -6.5672      1.00000
      4      -3.6627      1.00000
      5      -0.4138      1.00000
      6       3.4431     -0.00000
      7       5.6817     -0.00000
      8       6.6021     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1172      0.00000
     12       9.5434      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9305      1.00000
      2      -8.5246      1.00000
      3      -6.5672      1.00000
      4      -3.6627      1.00000
      5      -0.4138      1.00000
      6       3.4431     -0.00000
      7       5.6817     -0.00000
      8       6.6021     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1172      0.00000
     12       9.5434      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0774      1.00000
      2      -6.6603      1.00000
      3      -4.6942      1.00000
      4      -1.7874      1.00000
      5       1.2072      1.00000
      6       2.1484      1.00300
      7       3.4709     -0.00000
      8       5.2124     -0.00000
      9       5.4014     -0.00000
     10       7.3972     -0.00000
     11       7.8928     -0.00000
     12       9.2856      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0774      1.00000
      2      -6.6603      1.00000
      3      -4.6942      1.00000
      4      -1.7874      1.00000
      5       1.2072      1.00000
      6       2.1484      1.00300
      7       3.4709     -0.00000
      8       5.2124     -0.00000
      9       5.4014     -0.00000
     10       7.3972     -0.00000
     11       7.8928     -0.00000
     12       9.2826      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0774      1.00000
      2      -6.6603      1.00000
      3      -4.6942      1.00000
      4      -1.7874      1.00000
      5       1.2072      1.00000
      6       2.1484      1.00300
      7       3.4709     -0.00000
      8       5.2124     -0.00000
      9       5.4014     -0.00000
     10       7.3972     -0.00000
     11       7.8928     -0.00000
     12       9.4920      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4746      1.00000
      2      -4.0500      1.00000
      3      -2.1569      1.00000
      4      -2.1315      1.00000
      5      -0.7226      1.00000
      6       0.8931      1.00000
      7       1.6267      1.00000
      8       4.0348     -0.00000
      9       4.2757     -0.00000
     10       7.0530     -0.00000
     11       7.5357     -0.00000
     12       9.7402      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4746      1.00000
      2      -4.0500      1.00000
      3      -2.1569      1.00000
      4      -2.1315      1.00000
      5      -0.7226      1.00000
      6       0.8931      1.00000
      7       1.6267      1.00000
      8       4.0348     -0.00000
      9       4.2757     -0.00000
     10       7.0530     -0.00000
     11       7.5357     -0.00000
     12       9.7402      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4746      1.00000
      2      -4.0500      1.00000
      3      -2.1569      1.00000
      4      -2.1315      1.00000
      5      -0.7226      1.00000
      6       0.8931      1.00000
      7       1.6267      1.00000
      8       4.0348     -0.00000
      9       4.2757     -0.00000
     10       7.0530     -0.00000
     11       7.5357     -0.00000
     12       9.7402      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3007      1.00000
      2      -8.8969      1.00000
      3      -6.9422      1.00000
      4      -4.0444      1.00000
      5      -0.7854      1.00000
      6       3.1218     -0.00077
      7       5.4508     -0.00000
      8       7.3962     -0.00000
      9       7.5546     -0.00000
     10       9.2657      0.00000
     11       9.2702      0.00000
     12      10.2747      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3007      1.00000
      2      -8.8969      1.00000
      3      -6.9422      1.00000
      4      -4.0444      1.00000
      5      -0.7854      1.00000
      6       3.1218     -0.00077
      7       5.4508     -0.00000
      8       7.3962     -0.00000
      9       7.5546     -0.00000
     10       9.2657      0.00000
     11       9.2702      0.00000
     12      10.2752      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3007      1.00000
      2      -8.8969      1.00000
      3      -6.9422      1.00000
      4      -4.0444      1.00000
      5      -0.7854      1.00000
      6       3.1218     -0.00077
      7       5.4508     -0.00000
      8       7.3962     -0.00000
      9       7.5546     -0.00000
     10       9.2657      0.00000
     11       9.2702      0.00000
     12      10.2734      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8193      1.00000
      2      -7.4068      1.00000
      3      -5.4434      1.00000
      4      -2.5282      1.00000
      5       0.6750      1.00000
      6       4.0085     -0.00000
      7       4.9043     -0.00000
      8       5.9010     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6071     -0.00000
     12       8.7675      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8193      1.00000
      2      -7.4068      1.00000
      3      -5.4434      1.00000
      4      -2.5282      1.00000
      5       0.6750      1.00000
      6       4.0085     -0.00000
      7       4.9043     -0.00000
      8       5.9010     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6071     -0.00000
     12       8.7675      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8193      1.00000
      2      -7.4068      1.00000
      3      -5.4434      1.00000
      4      -2.5282      1.00000
      5       0.6750      1.00000
      6       4.0085     -0.00000
      7       4.9043     -0.00000
      8       5.9010     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6071     -0.00000
     12       8.7675      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8193      1.00000
      2      -7.4068      1.00000
      3      -5.4434      1.00000
      4      -2.5282      1.00000
      5       0.6750      1.00000
      6       4.0085     -0.00000
      7       4.9043     -0.00000
      8       5.9010     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6071     -0.00000
     12       8.7675      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8193      1.00000
      2      -7.4068      1.00000
      3      -5.4434      1.00000
      4      -2.5282      1.00000
      5       0.6750      1.00000
      6       4.0085     -0.00000
      7       4.9043     -0.00000
      8       5.9010     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6071     -0.00000
     12       8.7675      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8193      1.00000
      2      -7.4068      1.00000
      3      -5.4434      1.00000
      4      -2.5282      1.00000
      5       0.6750      1.00000
      6       4.0085     -0.00000
      7       4.9043     -0.00000
      8       5.9010     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6071     -0.00000
     12       8.7675      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.1673      1.00000
      3      -3.2079      1.00000
      4      -0.4964      1.00000
      5       0.2032      1.00000
      6       1.6487      1.00000
      7       3.0297     -0.00512
      8       3.5779     -0.00000
      9       5.8309     -0.00000
     10       6.4461     -0.00000
     11       6.9453     -0.00000
     12       8.0625     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.1673      1.00000
      3      -3.2079      1.00000
      4      -0.4964      1.00000
      5       0.2032      1.00000
      6       1.6487      1.00000
      7       3.0297     -0.00512
      8       3.5779     -0.00000
      9       5.8309     -0.00000
     10       6.4461     -0.00000
     11       6.9453     -0.00000
     12       8.0625     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.1673      1.00000
      3      -3.2079      1.00000
      4      -0.4964      1.00000
      5       0.2032      1.00000
      6       1.6487      1.00000
      7       3.0297     -0.00512
      8       3.5779     -0.00000
      9       5.8309     -0.00000
     10       6.4461     -0.00000
     11       6.9453     -0.00000
     12       8.0625     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.1673      1.00000
      3      -3.2079      1.00000
      4      -0.4964      1.00000
      5       0.2032      1.00000
      6       1.6487      1.00000
      7       3.0297     -0.00512
      8       3.5779     -0.00000
      9       5.8309     -0.00000
     10       6.4461     -0.00000
     11       6.9453     -0.00000
     12       8.0625     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.1673      1.00000
      3      -3.2079      1.00000
      4      -0.4964      1.00000
      5       0.2032      1.00000
      6       1.6487      1.00000
      7       3.0297     -0.00512
      8       3.5779     -0.00000
      9       5.8309     -0.00000
     10       6.4461     -0.00000
     11       6.9453     -0.00000
     12       8.0625     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.1673      1.00000
      3      -3.2079      1.00000
      4      -0.4964      1.00000
      5       0.2032      1.00000
      6       1.6487      1.00000
      7       3.0297     -0.00512
      8       3.5779     -0.00000
      9       5.8309     -0.00000
     10       6.4461     -0.00000
     11       6.9453     -0.00000
     12       8.0625     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6351      1.00000
      2      -3.5957      1.00000
      3      -2.2399      1.00000
      4      -2.2004      1.00000
      5      -0.5847      1.00000
      6       0.2929      1.00000
      7       2.6627      0.26183
      8       3.0030     -0.00805
      9       5.3559     -0.00000
     10       5.9419     -0.00000
     11       6.3223     -0.00000
     12       7.5812     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6351      1.00000
      2      -3.5957      1.00000
      3      -2.2399      1.00000
      4      -2.2004      1.00000
      5      -0.5847      1.00000
      6       0.2929      1.00000
      7       2.6627      0.26183
      8       3.0030     -0.00805
      9       5.3559     -0.00000
     10       5.9419     -0.00000
     11       6.3223     -0.00000
     12       7.5812     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6351      1.00000
      2      -3.5957      1.00000
      3      -2.2399      1.00000
      4      -2.2004      1.00000
      5      -0.5847      1.00000
      6       0.2929      1.00000
      7       2.6627      0.26183
      8       3.0030     -0.00805
      9       5.3559     -0.00000
     10       5.9419     -0.00000
     11       6.3223     -0.00000
     12       7.5812     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9638      1.00000
      2      -5.5410      1.00000
      3      -3.5781      1.00000
      4      -0.7010      1.00000
      5       2.1172      1.00157
      6       3.0022     -0.00809
      7       3.3444     -0.00000
      8       4.4318     -0.00000
      9       4.4624     -0.00000
     10       5.8823     -0.00000
     11       6.5925     -0.00000
     12       6.7172     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9638      1.00000
      2      -5.5410      1.00000
      3      -3.5781      1.00000
      4      -0.7010      1.00000
      5       2.1172      1.00157
      6       3.0022     -0.00809
      7       3.3444     -0.00000
      8       4.4318     -0.00000
      9       4.4624     -0.00000
     10       5.8823     -0.00000
     11       6.5925     -0.00000
     12       6.7172     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9638      1.00000
      2      -5.5410      1.00000
      3      -3.5781      1.00000
      4      -0.7010      1.00000
      5       2.1172      1.00157
      6       3.0022     -0.00809
      7       3.3444     -0.00000
      8       4.4318     -0.00000
      9       4.4624     -0.00000
     10       5.8823     -0.00000
     11       6.5925     -0.00000
     12       6.7172     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3598      1.00000
      2      -2.9356      1.00000
      3      -1.0618      1.00000
      4      -1.0462      1.00000
      5       0.3601      1.00000
      6       1.7429      1.00000
      7       2.2395      1.01370
      8       2.5974      0.52493
      9       3.9041     -0.00000
     10       5.1541     -0.00000
     11       5.4030     -0.00000
     12       5.9548     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3598      1.00000
      2      -2.9356      1.00000
      3      -1.0618      1.00000
      4      -1.0462      1.00000
      5       0.3601      1.00000
      6       1.7429      1.00000
      7       2.2395      1.01370
      8       2.5974      0.52493
      9       3.9041     -0.00000
     10       5.1541     -0.00000
     11       5.4030     -0.00000
     12       5.9548     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3598      1.00000
      2      -2.9356      1.00000
      3      -1.0618      1.00000
      4      -1.0462      1.00000
      5       0.3601      1.00000
      6       1.7429      1.00000
      7       2.2395      1.01370
      8       2.5974      0.52493
      9       3.9041     -0.00000
     10       5.1541     -0.00000
     11       5.4030     -0.00000
     12       5.9548     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3598      1.00000
      2      -2.9356      1.00000
      3      -1.0618      1.00000
      4      -1.0462      1.00000
      5       0.3601      1.00000
      6       1.7429      1.00000
      7       2.2395      1.01370
      8       2.5974      0.52493
      9       3.9041     -0.00000
     10       5.1541     -0.00000
     11       5.4030     -0.00000
     12       5.9548     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3598      1.00000
      2      -2.9356      1.00000
      3      -1.0618      1.00000
      4      -1.0462      1.00000
      5       0.3601      1.00000
      6       1.7429      1.00000
      7       2.2395      1.01370
      8       2.5974      0.52493
      9       3.9041     -0.00000
     10       5.1541     -0.00000
     11       5.4030     -0.00000
     12       5.9548     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3598      1.00000
      2      -2.9356      1.00000
      3      -1.0618      1.00000
      4      -1.0462      1.00000
      5       0.3601      1.00000
      6       1.7429      1.00000
      7       2.2395      1.01370
      8       2.5974      0.52493
      9       3.9041     -0.00000
     10       5.1541     -0.00000
     11       5.4030     -0.00000
     12       5.9548     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4704      1.00000
      2      -1.3727      1.00000
      3      -1.3727      1.00000
      4      -0.0910      1.00000
      5      -0.0838      1.00000
      6      -0.0085      1.00000
      7       1.6191      1.00000
      8       1.6219      1.00000
      9       3.1099     -0.00100
     10       4.9089     -0.00000
     11       5.2952     -0.00000
     12       5.3018     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.538 -61.713  -0.000  -0.007   0.000   0.000  -0.034  -0.000
-61.713  32.963   0.000  -0.004  -0.000  -0.000   0.020   0.000
 -0.000   0.000   2.124   0.000  -0.000  -0.329  -0.000   0.000
 -0.007  -0.004   0.000   1.654   0.000  -0.000  -0.254   0.000
  0.000  -0.000  -0.000   0.000   2.124   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.034   0.020  -0.000  -0.254  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.007   0.004  -0.000   0.001   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
  0.001  -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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.6916: real time     80.2612
    FORNL :  cpu time      0.3298: real time      0.3347
    FORCOR:  cpu time      1.8788: real time      1.8897
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.879E-07 -.388E-06 0.157E+03   0.457E-13 0.280E-13 -.156E+03   -.837E-07 0.907E-07 -.131E+01
   -.247E-05 0.313E-05 0.538E+02   -.152E-12 -.897E-13 -.535E+02   0.162E-05 -.267E-05 -.320E+00
   -.342E-05 -.332E-05 -.536E+02   0.150E-12 0.912E-13 0.534E+02   0.431E-05 0.338E-05 0.271E+00
   -.144E-05 0.151E-05 -.157E+03   -.429E-13 -.245E-13 0.156E+03   0.158E-05 -.161E-05 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.766E-05 0.978E-06 -.184E-01   0.721E-15 0.484E-14 0.000E+00   0.742E-05 -.814E-06 0.145E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.038930
      1.42873      0.82488      2.35522        -0.000001      0.000001     -0.011308
      2.85746      1.64976      4.62527         0.000000     -0.000000     -0.018949
      0.00000      0.00000      6.97282        -0.000000     -0.000000     -0.008674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.016964


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88480904 eV

  energy  without entropy=      -10.87867112  energy(sigma->0) =      -10.88276307
 
 d Force = 0.2013281E-04[ 0.900E-05, 0.313E-04]  d Energy = 0.3468966E-04-0.146E-04
 d Force =-0.2664924E+00[-0.267E+00,-0.266E+00]  d Ewald  =-0.2664924E+00 0.121E-08


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


    POTLOK:  cpu time      1.8791: real time      1.8902


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.271E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6616
 eigenvalue spectrum of G is  0.7710  0.5521


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


    WAVPRE:  cpu time      0.0053: real time      0.0585
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0331: real time      0.0333
    POTLOK:  cpu time      1.8798: real time      1.8909
    EDDIAG:  cpu time     96.9197: real time     97.7070
    CHARGE:  cpu time      0.1310: real time      0.1323
 writing wavefunctions
     LOOP+:  cpu time    973.7868: real time    982.2010


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


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2376: real time      1.2429
    TRIAL :  cpu time     96.9980: real time     97.8010
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0161: real time     99.8318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4911603E-03  (-0.1709857E-02)
 number of electron      12.0000000 magnetization      -0.0005270
 augmentation part       -0.0003951 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.29729326
  -exchange      EXHF   =        26.52917872
  -V(xc)+E(xc)   XCENC  =       -66.87501335
  PAW double counting   =     80434.54990494   -80353.78442884
  entropy T*S    EENTRO =        -0.00613884
  eigenvalues    EBANDS =       -34.96133331
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88431091 eV

  energy without entropy =      -10.87817207  energy(sigma->0) =      -10.88226463
  exchange ACFDT corr.  =        -0.00770731  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2392: real time      1.2445
    TRIAL :  cpu time     96.9597: real time     97.7621
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     98.9757: real time     99.7901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536256E-03  (-0.2267509E-03)
 number of electron      12.0000000 magnetization      -0.0005332
 augmentation part       -0.0003947 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.30690003
  -exchange      EXHF   =        26.52921642
  -V(xc)+E(xc)   XCENC  =       -66.87499693
  PAW double counting   =     80434.33526311   -80353.56979316
  entropy T*S    EENTRO =        -0.00613900
  eigenvalues    EBANDS =       -34.95203170
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88456454 eV

  energy without entropy =      -10.87842553  energy(sigma->0) =      -10.88251820
  exchange ACFDT corr.  =        -0.00770064  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6479
    SETDIJ:  cpu time      1.2385: real time      1.2440
    TRIAL :  cpu time     97.1552: real time     97.9574
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.1705: real time     99.9850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761142E-03  (-0.3255638E-03)
 number of electron      12.0000000 magnetization      -0.0005406
 augmentation part       -0.0003943 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.31215589
  -exchange      EXHF   =        26.52924815
  -V(xc)+E(xc)   XCENC  =       -66.87498662
  PAW double counting   =     80434.62089231   -80353.85543470
  entropy T*S    EENTRO =        -0.00614053
  eigenvalues    EBANDS =       -34.94698149
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88474065 eV

  energy without entropy =      -10.87860012  energy(sigma->0) =      -10.88269381
  exchange ACFDT corr.  =        -0.00770052  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2377: real time      1.2430
    TRIAL :  cpu time     97.1788: real time     97.9824
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.1926: real time    100.0082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1758667E-04  (-0.1369354E-03)
 number of electron      12.0000000 magnetization      -0.0005488
 augmentation part       -0.0003938 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.31071017
  -exchange      EXHF   =        26.52924864
  -V(xc)+E(xc)   XCENC  =       -66.87498777
  PAW double counting   =     80434.99579946   -80354.23036663
  entropy T*S    EENTRO =        -0.00614001
  eigenvalues    EBANDS =       -34.94838267
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88472306 eV

  energy without entropy =      -10.87858305  energy(sigma->0) =      -10.88267639
  exchange ACFDT corr.  =        -0.00770303  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2381: real time      1.2435
    TRIAL :  cpu time     97.1365: real time     97.9399
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1512: real time     99.9668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8819479E-04  (-0.4750113E-04)
 number of electron      12.0000000 magnetization      -0.0005573
 augmentation part       -0.0003932 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.30748491
  -exchange      EXHF   =        26.52923443
  -V(xc)+E(xc)   XCENC  =       -66.87499158
  PAW double counting   =     80434.93066777   -80354.16523168
  entropy T*S    EENTRO =        -0.00613952
  eigenvalues    EBANDS =       -34.95168187
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88481126 eV

  energy without entropy =      -10.87867174  energy(sigma->0) =      -10.88276475
  exchange ACFDT corr.  =        -0.00770211  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2374: real time      1.2429
    TRIAL :  cpu time     97.1099: real time     97.9135
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1240: real time     99.9399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2270755E-04  (-0.5652181E-04)
 number of electron      12.0000000 magnetization      -0.0005663
 augmentation part       -0.0003927 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.30595761
  -exchange      EXHF   =        26.52922693
  -V(xc)+E(xc)   XCENC  =       -66.87499259
  PAW double counting   =     80434.98643975   -80354.22099426
  entropy T*S    EENTRO =        -0.00613987
  eigenvalues    EBANDS =       -34.95318784
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88478855 eV

  energy without entropy =      -10.87864868  energy(sigma->0) =      -10.88274193
  exchange ACFDT corr.  =        -0.00770116  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2354: real time      1.2407
    TRIAL :  cpu time     97.2672: real time     98.0662
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.2793: real time    100.0903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3097212E-04  (-0.3833500E-05)
 number of electron      12.0000000 magnetization      -0.0005755
 augmentation part       -0.0003922 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.30645071
  -exchange      EXHF   =        26.52923172
  -V(xc)+E(xc)   XCENC  =       -66.87499112
  PAW double counting   =     80435.34154786   -80354.57611613
  entropy T*S    EENTRO =        -0.00614012
  eigenvalues    EBANDS =       -34.95271786
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88481952 eV

  energy without entropy =      -10.87867940  energy(sigma->0) =      -10.88277282
  exchange ACFDT corr.  =        -0.00770159  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2247: real time      1.2300
    TRIAL :  cpu time     97.1459: real time     97.9460
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1470: real time     99.9592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8415547E-05  (-0.1926466E-04)
 number of electron      12.0000000 magnetization      -0.0005850
 augmentation part       -0.0003919 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.30770023
  -exchange      EXHF   =        26.52923923
  -V(xc)+E(xc)   XCENC  =       -66.87498813
  PAW double counting   =     80435.59419514   -80354.82876337
  entropy T*S    EENTRO =        -0.00613985
  eigenvalues    EBANDS =       -34.95147021
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88481111 eV

  energy without entropy =      -10.87867126  energy(sigma->0) =      -10.88276449
  exchange ACFDT corr.  =        -0.00770185  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2380: real time      1.2434
    TRIAL :  cpu time     97.0766: real time     97.8756
    CORREC:  cpu time      0.0017: real time      0.0018
    EDDIAG:  cpu time     96.8455: real time     97.6377
    CHARGE:  cpu time      0.1312: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time    195.9364: real time    197.5399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8909061E-05  ( 0.5224673E-06)
 number of electron      12.0000000 magnetization      -0.0005946
 augmentation part       -0.0003918 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.05138344
  -Hartree energ DENC   =      -516.30839137
  -exchange      EXHF   =        26.52924089
  -V(xc)+E(xc)   XCENC  =       -66.87498673
  PAW double counting   =     80435.64888401   -80354.88345084
  entropy T*S    EENTRO =        -0.00613975
  eigenvalues    EBANDS =       -34.95079386
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88482002 eV

  energy without entropy =      -10.87868027  energy(sigma->0) =      -10.88277343
  exchange ACFDT corr.  =        -0.00770125  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1497


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4788       2 -70.3784       3 -70.3776       4 -70.4781
 
 
 
 E-fermi :   2.6038     XC(G=0):  -4.7713     alpha+bet : -8.1680

 Fermi energy:         2.6037548862

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4096      1.00000
      2     -10.0125      1.00000
      3      -8.0661      1.00000
      4      -5.1940      1.00000
      5      -1.9149      1.00000
      6       2.0368      1.00023
      7       4.5192     -0.00000
      8       6.5190     -0.00000
      9       6.7289     -0.00000
     10      10.8453      0.00000
     11      10.8822      0.00000
     12      15.4762      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0396      1.00000
      2      -9.6405      1.00000
      3      -7.6912      1.00000
      4      -4.8094      1.00000
      5      -1.5362      1.00000
      6       2.4124      1.02007
      7       4.8365     -0.00000
      8       6.8266     -0.00000
      9       7.0285     -0.00000
     10      10.9085      0.00000
     11      11.1412      0.00000
     12      11.5615      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0396      1.00000
      2      -9.6405      1.00000
      3      -7.6912      1.00000
      4      -4.8094      1.00000
      5      -1.5362      1.00000
      6       2.4124      1.02007
      7       4.8365     -0.00000
      8       6.8266     -0.00000
      9       7.0285     -0.00000
     10      10.9085      0.00000
     11      11.1412      0.00000
     12      11.5615      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0396      1.00000
      2      -9.6405      1.00000
      3      -7.6912      1.00000
      4      -4.8094      1.00000
      5      -1.5362      1.00000
      6       2.4124      1.02007
      7       4.8365     -0.00000
      8       6.8266     -0.00000
      9       7.0285     -0.00000
     10      10.9085      0.00000
     11      11.1412      0.00000
     12      11.5615      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5240      1.00000
      3      -6.5667      1.00000
      4      -3.6620      1.00000
      5      -0.4132      1.00000
      6       3.4435     -0.00000
      7       5.6816     -0.00000
      8       6.6028     -0.00000
      9       7.7362     -0.00000
     10       7.8889     -0.00000
     11       8.1170      0.00000
     12       9.5438      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5240      1.00000
      3      -6.5667      1.00000
      4      -3.6620      1.00000
      5      -0.4132      1.00000
      6       3.4435     -0.00000
      7       5.6816     -0.00000
      8       6.6028     -0.00000
      9       7.7362     -0.00000
     10       7.8889     -0.00000
     11       8.1170      0.00000
     12       9.5438      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5240      1.00000
      3      -6.5667      1.00000
      4      -3.6620      1.00000
      5      -0.4132      1.00000
      6       3.4435     -0.00000
      7       5.6816     -0.00000
      8       6.6028     -0.00000
      9       7.7362     -0.00000
     10       7.8889     -0.00000
     11       8.1170      0.00000
     12       9.5438      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0762      1.00000
      2      -6.6597      1.00000
      3      -4.6936      1.00000
      4      -1.7865      1.00000
      5       1.2080      1.00000
      6       2.1493      1.00301
      7       3.4715     -0.00000
      8       5.2128     -0.00000
      9       5.4021     -0.00000
     10       7.3969     -0.00000
     11       7.8936     -0.00000
     12       9.7952      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0762      1.00000
      2      -6.6597      1.00000
      3      -4.6936      1.00000
      4      -1.7865      1.00000
      5       1.2080      1.00000
      6       2.1493      1.00301
      7       3.4715     -0.00000
      8       5.2128     -0.00000
      9       5.4021     -0.00000
     10       7.3969     -0.00000
     11       7.8936     -0.00000
     12       9.4660      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0762      1.00000
      2      -6.6597      1.00000
      3      -4.6936      1.00000
      4      -1.7865      1.00000
      5       1.2080      1.00000
      6       2.1493      1.00301
      7       3.4715     -0.00000
      8       5.2128     -0.00000
      9       5.4021     -0.00000
     10       7.3969     -0.00000
     11       7.8936     -0.00000
     12       9.9972      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4734      1.00000
      2      -4.0493      1.00000
      3      -2.1558      1.00000
      4      -2.1308      1.00000
      5      -0.7220      1.00000
      6       0.8937      1.00000
      7       1.6276      1.00000
      8       4.0353     -0.00000
      9       4.2766     -0.00000
     10       7.0536     -0.00000
     11       7.5362     -0.00000
     12       9.7413      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4734      1.00000
      2      -4.0493      1.00000
      3      -2.1558      1.00000
      4      -2.1308      1.00000
      5      -0.7220      1.00000
      6       0.8937      1.00000
      7       1.6276      1.00000
      8       4.0353     -0.00000
      9       4.2766     -0.00000
     10       7.0536     -0.00000
     11       7.5362     -0.00000
     12       9.7413      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4734      1.00000
      2      -4.0493      1.00000
      3      -2.1558      1.00000
      4      -2.1308      1.00000
      5      -0.7220      1.00000
      6       0.8937      1.00000
      7       1.6276      1.00000
      8       4.0353     -0.00000
      9       4.2766     -0.00000
     10       7.0536     -0.00000
     11       7.5362     -0.00000
     12       9.7413      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2995      1.00000
      2      -8.8963      1.00000
      3      -6.9416      1.00000
      4      -4.0436      1.00000
      5      -0.7849      1.00000
      6       3.1222     -0.00076
      7       5.4504     -0.00000
      8       7.3960     -0.00000
      9       7.5544     -0.00000
     10       9.2667      0.00000
     11       9.2712      0.00000
     12      10.2743      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2995      1.00000
      2      -8.8963      1.00000
      3      -6.9416      1.00000
      4      -4.0436      1.00000
      5      -0.7849      1.00000
      6       3.1222     -0.00076
      7       5.4504     -0.00000
      8       7.3960     -0.00000
      9       7.5544     -0.00000
     10       9.2667      0.00000
     11       9.2712      0.00000
     12      10.2749      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2995      1.00000
      2      -8.8963      1.00000
      3      -6.9416      1.00000
      4      -4.0436      1.00000
      5      -0.7849      1.00000
      6       3.1222     -0.00076
      7       5.4504     -0.00000
      8       7.3960     -0.00000
      9       7.5544     -0.00000
     10       9.2667      0.00000
     11       9.2712      0.00000
     12      10.2743      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8181      1.00000
      2      -7.4062      1.00000
      3      -5.4429      1.00000
      4      -2.5274      1.00000
      5       0.6756      1.00000
      6       4.0093     -0.00000
      7       4.9051     -0.00000
      8       5.9016     -0.00000
      9       6.6996     -0.00000
     10       7.4725     -0.00000
     11       7.6077     -0.00000
     12       8.7673      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8181      1.00000
      2      -7.4062      1.00000
      3      -5.4429      1.00000
      4      -2.5274      1.00000
      5       0.6756      1.00000
      6       4.0093     -0.00000
      7       4.9051     -0.00000
      8       5.9016     -0.00000
      9       6.6996     -0.00000
     10       7.4725     -0.00000
     11       7.6077     -0.00000
     12       8.7673      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8181      1.00000
      2      -7.4062      1.00000
      3      -5.4429      1.00000
      4      -2.5274      1.00000
      5       0.6756      1.00000
      6       4.0093     -0.00000
      7       4.9051     -0.00000
      8       5.9016     -0.00000
      9       6.6996     -0.00000
     10       7.4725     -0.00000
     11       7.6077     -0.00000
     12       8.7673      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8181      1.00000
      2      -7.4062      1.00000
      3      -5.4429      1.00000
      4      -2.5274      1.00000
      5       0.6756      1.00000
      6       4.0093     -0.00000
      7       4.9051     -0.00000
      8       5.9016     -0.00000
      9       6.6996     -0.00000
     10       7.4725     -0.00000
     11       7.6077     -0.00000
     12       8.7673      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8181      1.00000
      2      -7.4062      1.00000
      3      -5.4429      1.00000
      4      -2.5274      1.00000
      5       0.6756      1.00000
      6       4.0093     -0.00000
      7       4.9051     -0.00000
      8       5.9016     -0.00000
      9       6.6996     -0.00000
     10       7.4725     -0.00000
     11       7.6077     -0.00000
     12       8.7673      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8181      1.00000
      2      -7.4062      1.00000
      3      -5.4429      1.00000
      4      -2.5274      1.00000
      5       0.6756      1.00000
      6       4.0093     -0.00000
      7       4.9051     -0.00000
      8       5.9016     -0.00000
      9       6.6996     -0.00000
     10       7.4725     -0.00000
     11       7.6077     -0.00000
     12       8.7673      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5902      1.00000
      2      -5.1666      1.00000
      3      -3.2073      1.00000
      4      -0.4954      1.00000
      5       0.2043      1.00000
      6       1.6492      1.00000
      7       3.0303     -0.00509
      8       3.5785     -0.00000
      9       5.8318     -0.00000
     10       6.4467     -0.00000
     11       6.9461     -0.00000
     12       8.0631     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5902      1.00000
      2      -5.1666      1.00000
      3      -3.2073      1.00000
      4      -0.4954      1.00000
      5       0.2043      1.00000
      6       1.6492      1.00000
      7       3.0303     -0.00509
      8       3.5785     -0.00000
      9       5.8318     -0.00000
     10       6.4467     -0.00000
     11       6.9461     -0.00000
     12       8.0631     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5902      1.00000
      2      -5.1666      1.00000
      3      -3.2073      1.00000
      4      -0.4954      1.00000
      5       0.2043      1.00000
      6       1.6492      1.00000
      7       3.0303     -0.00509
      8       3.5785     -0.00000
      9       5.8318     -0.00000
     10       6.4467     -0.00000
     11       6.9461     -0.00000
     12       8.0631     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5902      1.00000
      2      -5.1666      1.00000
      3      -3.2073      1.00000
      4      -0.4954      1.00000
      5       0.2043      1.00000
      6       1.6492      1.00000
      7       3.0303     -0.00509
      8       3.5785     -0.00000
      9       5.8318     -0.00000
     10       6.4467     -0.00000
     11       6.9461     -0.00000
     12       8.0631     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5902      1.00000
      2      -5.1666      1.00000
      3      -3.2073      1.00000
      4      -0.4954      1.00000
      5       0.2043      1.00000
      6       1.6492      1.00000
      7       3.0303     -0.00509
      8       3.5785     -0.00000
      9       5.8318     -0.00000
     10       6.4467     -0.00000
     11       6.9461     -0.00000
     12       8.0631     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5902      1.00000
      2      -5.1666      1.00000
      3      -3.2073      1.00000
      4      -0.4954      1.00000
      5       0.2043      1.00000
      6       1.6492      1.00000
      7       3.0303     -0.00509
      8       3.5785     -0.00000
      9       5.8318     -0.00000
     10       6.4467     -0.00000
     11       6.9461     -0.00000
     12       8.0631     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6338      1.00000
      2      -3.5945      1.00000
      3      -2.2390      1.00000
      4      -2.1999      1.00000
      5      -0.5842      1.00000
      6       0.2935      1.00000
      7       2.6637      0.25873
      8       3.0038     -0.00800
      9       5.3567     -0.00000
     10       5.9424     -0.00000
     11       6.3231     -0.00000
     12       7.5817     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6338      1.00000
      2      -3.5945      1.00000
      3      -2.2390      1.00000
      4      -2.1999      1.00000
      5      -0.5842      1.00000
      6       0.2935      1.00000
      7       2.6637      0.25873
      8       3.0038     -0.00800
      9       5.3567     -0.00000
     10       5.9424     -0.00000
     11       6.3231     -0.00000
     12       7.5817     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6338      1.00000
      2      -3.5945      1.00000
      3      -2.2390      1.00000
      4      -2.1999      1.00000
      5      -0.5842      1.00000
      6       0.2935      1.00000
      7       2.6637      0.25872
      8       3.0038     -0.00800
      9       5.3567     -0.00000
     10       5.9424     -0.00000
     11       6.3231     -0.00000
     12       7.5817     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9626      1.00000
      2      -5.5403      1.00000
      3      -3.5775      1.00000
      4      -0.7002      1.00000
      5       2.1181      1.00158
      6       3.0033     -0.00807
      7       3.3453     -0.00000
      8       4.4326     -0.00000
      9       4.4629     -0.00000
     10       5.8827     -0.00000
     11       6.5933     -0.00000
     12       6.7177     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9626      1.00000
      2      -5.5403      1.00000
      3      -3.5775      1.00000
      4      -0.7002      1.00000
      5       2.1181      1.00158
      6       3.0033     -0.00807
      7       3.3453     -0.00000
      8       4.4326     -0.00000
      9       4.4629     -0.00000
     10       5.8827     -0.00000
     11       6.5933     -0.00000
     12       6.7177     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9626      1.00000
      2      -5.5403      1.00000
      3      -3.5775      1.00000
      4      -0.7002      1.00000
      5       2.1181      1.00158
      6       3.0033     -0.00807
      7       3.3453     -0.00000
      8       4.4326     -0.00000
      9       4.4629     -0.00000
     10       5.8827     -0.00000
     11       6.5933     -0.00000
     12       6.7177     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3585      1.00000
      2      -2.9350      1.00000
      3      -1.0612      1.00000
      4      -1.0448      1.00000
      5       0.3608      1.00000
      6       1.7438      1.00000
      7       2.2402      1.01374
      8       2.5985      0.52289
      9       3.9047     -0.00000
     10       5.1546     -0.00000
     11       5.4036     -0.00000
     12       5.9556     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3585      1.00000
      2      -2.9350      1.00000
      3      -1.0612      1.00000
      4      -1.0448      1.00000
      5       0.3608      1.00000
      6       1.7438      1.00000
      7       2.2402      1.01374
      8       2.5985      0.52289
      9       3.9047     -0.00000
     10       5.1546     -0.00000
     11       5.4036     -0.00000
     12       5.9556     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3585      1.00000
      2      -2.9350      1.00000
      3      -1.0612      1.00000
      4      -1.0448      1.00000
      5       0.3608      1.00000
      6       1.7438      1.00000
      7       2.2402      1.01374
      8       2.5985      0.52288
      9       3.9047     -0.00000
     10       5.1546     -0.00000
     11       5.4036     -0.00000
     12       5.9556     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3585      1.00000
      2      -2.9350      1.00000
      3      -1.0612      1.00000
      4      -1.0448      1.00000
      5       0.3608      1.00000
      6       1.7438      1.00000
      7       2.2402      1.01374
      8       2.5985      0.52288
      9       3.9047     -0.00000
     10       5.1546     -0.00000
     11       5.4036     -0.00000
     12       5.9556     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3585      1.00000
      2      -2.9350      1.00000
      3      -1.0612      1.00000
      4      -1.0448      1.00000
      5       0.3608      1.00000
      6       1.7438      1.00000
      7       2.2402      1.01374
      8       2.5985      0.52288
      9       3.9047     -0.00000
     10       5.1546     -0.00000
     11       5.4036     -0.00000
     12       5.9556     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3585      1.00000
      2      -2.9350      1.00000
      3      -1.0612      1.00000
      4      -1.0448      1.00000
      5       0.3608      1.00000
      6       1.7438      1.00000
      7       2.2402      1.01374
      8       2.5985      0.52289
      9       3.9047     -0.00000
     10       5.1546     -0.00000
     11       5.4036     -0.00000
     12       5.9556     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4690      1.00000
      2      -1.3717      1.00000
      3      -1.3713      1.00000
      4      -0.0911      1.00000
      5      -0.0826      1.00000
      6      -0.0073      1.00000
      7       1.6208      1.00000
      8       1.6209      1.00000
      9       3.1105     -0.00100
     10       4.9097     -0.00000
     11       5.2969     -0.00000
     12       5.3018     -0.00000
 Fermi energy:         2.6037548862

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4098      1.00000
      2     -10.0127      1.00000
      3      -8.0664      1.00000
      4      -5.1944      1.00000
      5      -1.9152      1.00000
      6       2.0366      1.00023
      7       4.5191     -0.00000
      8       6.5190     -0.00000
      9       6.7288     -0.00000
     10      10.8452      0.00000
     11      10.8821      0.00000
     12      15.5135      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.6408      1.00000
      3      -7.6916      1.00000
      4      -4.8099      1.00000
      5      -1.5365      1.00000
      6       2.4122      1.02020
      7       4.8364     -0.00000
      8       6.8266     -0.00000
      9       7.0284     -0.00000
     10      10.9084      0.00000
     11      11.1411      0.00000
     12      11.5613      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.6408      1.00000
      3      -7.6916      1.00000
      4      -4.8099      1.00000
      5      -1.5365      1.00000
      6       2.4122      1.02020
      7       4.8364     -0.00000
      8       6.8266     -0.00000
      9       7.0284     -0.00000
     10      10.9084      0.00000
     11      11.1411      0.00000
     12      11.5613      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0399      1.00000
      2      -9.6408      1.00000
      3      -7.6916      1.00000
      4      -4.8099      1.00000
      5      -1.5365      1.00000
      6       2.4122      1.02020
      7       4.8364     -0.00000
      8       6.8266     -0.00000
      9       7.0284     -0.00000
     10      10.9084      0.00000
     11      11.1411      0.00000
     12      11.5613      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -8.5243      1.00000
      3      -6.5670      1.00000
      4      -3.6624      1.00000
      5      -0.4135      1.00000
      6       3.4433     -0.00000
      7       5.6814     -0.00000
      8       6.6026     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1169      0.00000
     12       9.5436      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -8.5243      1.00000
      3      -6.5670      1.00000
      4      -3.6624      1.00000
      5      -0.4135      1.00000
      6       3.4433     -0.00000
      7       5.6814     -0.00000
      8       6.6026     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1169      0.00000
     12       9.5436      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -8.5243      1.00000
      3      -6.5670      1.00000
      4      -3.6624      1.00000
      5      -0.4135      1.00000
      6       3.4433     -0.00000
      7       5.6814     -0.00000
      8       6.6026     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1169      0.00000
     12       9.5436      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0765      1.00000
      2      -6.6600      1.00000
      3      -4.6940      1.00000
      4      -1.7870      1.00000
      5       1.2077      1.00000
      6       2.1491      1.00299
      7       3.4712     -0.00000
      8       5.2125     -0.00000
      9       5.4018     -0.00000
     10       7.3968     -0.00000
     11       7.8932     -0.00000
     12       9.2794      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0765      1.00000
      2      -6.6600      1.00000
      3      -4.6940      1.00000
      4      -1.7870      1.00000
      5       1.2077      1.00000
      6       2.1491      1.00299
      7       3.4712     -0.00000
      8       5.2125     -0.00000
      9       5.4018     -0.00000
     10       7.3968     -0.00000
     11       7.8932     -0.00000
     12       9.2787      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0765      1.00000
      2      -6.6600      1.00000
      3      -4.6940      1.00000
      4      -1.7870      1.00000
      5       1.2077      1.00000
      6       2.1491      1.00299
      7       3.4712     -0.00000
      8       5.2125     -0.00000
      9       5.4018     -0.00000
     10       7.3968     -0.00000
     11       7.8932     -0.00000
     12       9.3619      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4737      1.00000
      2      -4.0496      1.00000
      3      -2.1562      1.00000
      4      -2.1311      1.00000
      5      -0.7223      1.00000
      6       0.8933      1.00000
      7       1.6270      1.00000
      8       4.0350     -0.00000
      9       4.2761     -0.00000
     10       7.0533     -0.00000
     11       7.5359     -0.00000
     12       9.7411      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4737      1.00000
      2      -4.0496      1.00000
      3      -2.1562      1.00000
      4      -2.1311      1.00000
      5      -0.7223      1.00000
      6       0.8933      1.00000
      7       1.6270      1.00000
      8       4.0350     -0.00000
      9       4.2761     -0.00000
     10       7.0533     -0.00000
     11       7.5359     -0.00000
     12       9.7411      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4737      1.00000
      2      -4.0496      1.00000
      3      -2.1562      1.00000
      4      -2.1311      1.00000
      5      -0.7223      1.00000
      6       0.8933      1.00000
      7       1.6270      1.00000
      8       4.0350     -0.00000
      9       4.2761     -0.00000
     10       7.0533     -0.00000
     11       7.5359     -0.00000
     12       9.7411      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2998      1.00000
      2      -8.8966      1.00000
      3      -6.9420      1.00000
      4      -4.0441      1.00000
      5      -0.7851      1.00000
      6       3.1220     -0.00076
      7       5.4503     -0.00000
      8       7.3959     -0.00000
      9       7.5542     -0.00000
     10       9.2665      0.00000
     11       9.2710      0.00000
     12      10.2750      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2998      1.00000
      2      -8.8966      1.00000
      3      -6.9420      1.00000
      4      -4.0441      1.00000
      5      -0.7851      1.00000
      6       3.1220     -0.00076
      7       5.4503     -0.00000
      8       7.3959     -0.00000
      9       7.5542     -0.00000
     10       9.2665      0.00000
     11       9.2710      0.00000
     12      10.2755      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2998      1.00000
      2      -8.8966      1.00000
      3      -6.9420      1.00000
      4      -4.0441      1.00000
      5      -0.7851      1.00000
      6       3.1220     -0.00076
      7       5.4503     -0.00000
      8       7.3959     -0.00000
      9       7.5542     -0.00000
     10       9.2665      0.00000
     11       9.2710      0.00000
     12      10.2735      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8184      1.00000
      2      -7.4064      1.00000
      3      -5.4432      1.00000
      4      -2.5279      1.00000
      5       0.6753      1.00000
      6       4.0091     -0.00000
      7       4.9047     -0.00000
      8       5.9014     -0.00000
      9       6.6994     -0.00000
     10       7.4723     -0.00000
     11       7.6074     -0.00000
     12       8.7671      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8184      1.00000
      2      -7.4064      1.00000
      3      -5.4432      1.00000
      4      -2.5279      1.00000
      5       0.6753      1.00000
      6       4.0091     -0.00000
      7       4.9047     -0.00000
      8       5.9014     -0.00000
      9       6.6994     -0.00000
     10       7.4723     -0.00000
     11       7.6074     -0.00000
     12       8.7671      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8184      1.00000
      2      -7.4064      1.00000
      3      -5.4432      1.00000
      4      -2.5279      1.00000
      5       0.6753      1.00000
      6       4.0091     -0.00000
      7       4.9047     -0.00000
      8       5.9014     -0.00000
      9       6.6994     -0.00000
     10       7.4723     -0.00000
     11       7.6074     -0.00000
     12       8.7671      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8184      1.00000
      2      -7.4064      1.00000
      3      -5.4432      1.00000
      4      -2.5279      1.00000
      5       0.6753      1.00000
      6       4.0091     -0.00000
      7       4.9047     -0.00000
      8       5.9014     -0.00000
      9       6.6994     -0.00000
     10       7.4723     -0.00000
     11       7.6074     -0.00000
     12       8.7671      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8184      1.00000
      2      -7.4064      1.00000
      3      -5.4432      1.00000
      4      -2.5279      1.00000
      5       0.6753      1.00000
      6       4.0091     -0.00000
      7       4.9047     -0.00000
      8       5.9014     -0.00000
      9       6.6994     -0.00000
     10       7.4723     -0.00000
     11       7.6074     -0.00000
     12       8.7671      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8184      1.00000
      2      -7.4064      1.00000
      3      -5.4432      1.00000
      4      -2.5279      1.00000
      5       0.6753      1.00000
      6       4.0091     -0.00000
      7       4.9047     -0.00000
      8       5.9014     -0.00000
      9       6.6994     -0.00000
     10       7.4723     -0.00000
     11       7.6074     -0.00000
     12       8.7671      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5905      1.00000
      2      -5.1669      1.00000
      3      -3.2077      1.00000
      4      -0.4959      1.00000
      5       0.2039      1.00000
      6       1.6490      1.00000
      7       3.0299     -0.00513
      8       3.5781     -0.00000
      9       5.8315     -0.00000
     10       6.4464     -0.00000
     11       6.9457     -0.00000
     12       8.0628     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5905      1.00000
      2      -5.1669      1.00000
      3      -3.2077      1.00000
      4      -0.4959      1.00000
      5       0.2039      1.00000
      6       1.6490      1.00000
      7       3.0299     -0.00513
      8       3.5781     -0.00000
      9       5.8315     -0.00000
     10       6.4464     -0.00000
     11       6.9457     -0.00000
     12       8.0628     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5905      1.00000
      2      -5.1669      1.00000
      3      -3.2077      1.00000
      4      -0.4959      1.00000
      5       0.2039      1.00000
      6       1.6490      1.00000
      7       3.0299     -0.00513
      8       3.5781     -0.00000
      9       5.8315     -0.00000
     10       6.4464     -0.00000
     11       6.9457     -0.00000
     12       8.0628     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5905      1.00000
      2      -5.1669      1.00000
      3      -3.2077      1.00000
      4      -0.4959      1.00000
      5       0.2039      1.00000
      6       1.6490      1.00000
      7       3.0299     -0.00513
      8       3.5781     -0.00000
      9       5.8315     -0.00000
     10       6.4464     -0.00000
     11       6.9457     -0.00000
     12       8.0628     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5905      1.00000
      2      -5.1669      1.00000
      3      -3.2077      1.00000
      4      -0.4959      1.00000
      5       0.2039      1.00000
      6       1.6490      1.00000
      7       3.0299     -0.00513
      8       3.5781     -0.00000
      9       5.8315     -0.00000
     10       6.4464     -0.00000
     11       6.9457     -0.00000
     12       8.0628     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5905      1.00000
      2      -5.1669      1.00000
      3      -3.2077      1.00000
      4      -0.4959      1.00000
      5       0.2039      1.00000
      6       1.6490      1.00000
      7       3.0299     -0.00513
      8       3.5781     -0.00000
      9       5.8315     -0.00000
     10       6.4464     -0.00000
     11       6.9457     -0.00000
     12       8.0628     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6342      1.00000
      2      -3.5948      1.00000
      3      -2.2395      1.00000
      4      -2.2001      1.00000
      5      -0.5846      1.00000
      6       0.2930      1.00000
      7       2.6628      0.26169
      8       3.0035     -0.00803
      9       5.3563     -0.00000
     10       5.9422     -0.00000
     11       6.3229     -0.00000
     12       7.5814     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6342      1.00000
      2      -3.5948      1.00000
      3      -2.2395      1.00000
      4      -2.2001      1.00000
      5      -0.5846      1.00000
      6       0.2930      1.00000
      7       2.6628      0.26170
      8       3.0035     -0.00803
      9       5.3563     -0.00000
     10       5.9422     -0.00000
     11       6.3229     -0.00000
     12       7.5814     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6342      1.00000
      2      -3.5948      1.00000
      3      -2.2395      1.00000
      4      -2.2001      1.00000
      5      -0.5846      1.00000
      6       0.2930      1.00000
      7       2.6628      0.26170
      8       3.0035     -0.00803
      9       5.3563     -0.00000
     10       5.9422     -0.00000
     11       6.3229     -0.00000
     12       7.5814     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9629      1.00000
      2      -5.5406      1.00000
      3      -3.5779      1.00000
      4      -0.7007      1.00000
      5       2.1177      1.00157
      6       3.0030     -0.00811
      7       3.3450     -0.00000
      8       4.4322     -0.00000
      9       4.4626     -0.00000
     10       5.8824     -0.00000
     11       6.5930     -0.00000
     12       6.7174     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9629      1.00000
      2      -5.5406      1.00000
      3      -3.5779      1.00000
      4      -0.7007      1.00000
      5       2.1177      1.00157
      6       3.0030     -0.00811
      7       3.3450     -0.00000
      8       4.4322     -0.00000
      9       4.4626     -0.00000
     10       5.8824     -0.00000
     11       6.5930     -0.00000
     12       6.7174     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9629      1.00000
      2      -5.5406      1.00000
      3      -3.5779      1.00000
      4      -0.7007      1.00000
      5       2.1177      1.00157
      6       3.0030     -0.00811
      7       3.3450     -0.00000
      8       4.4322     -0.00000
      9       4.4626     -0.00000
     10       5.8824     -0.00000
     11       6.5930     -0.00000
     12       6.7174     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3589      1.00000
      2      -2.9353      1.00000
      3      -1.0617      1.00000
      4      -1.0452      1.00000
      5       0.3604      1.00000
      6       1.7435      1.00000
      7       2.2399      1.01369
      8       2.5978      0.52548
      9       3.9044     -0.00000
     10       5.1542     -0.00000
     11       5.4033     -0.00000
     12       5.9551     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3589      1.00000
      2      -2.9353      1.00000
      3      -1.0617      1.00000
      4      -1.0452      1.00000
      5       0.3604      1.00000
      6       1.7435      1.00000
      7       2.2399      1.01369
      8       2.5978      0.52549
      9       3.9044     -0.00000
     10       5.1542     -0.00000
     11       5.4033     -0.00000
     12       5.9551     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3589      1.00000
      2      -2.9353      1.00000
      3      -1.0617      1.00000
      4      -1.0452      1.00000
      5       0.3604      1.00000
      6       1.7435      1.00000
      7       2.2399      1.01369
      8       2.5978      0.52548
      9       3.9044     -0.00000
     10       5.1542     -0.00000
     11       5.4033     -0.00000
     12       5.9551     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3589      1.00000
      2      -2.9353      1.00000
      3      -1.0617      1.00000
      4      -1.0452      1.00000
      5       0.3604      1.00000
      6       1.7435      1.00000
      7       2.2399      1.01369
      8       2.5978      0.52548
      9       3.9044     -0.00000
     10       5.1542     -0.00000
     11       5.4033     -0.00000
     12       5.9551     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3589      1.00000
      2      -2.9353      1.00000
      3      -1.0617      1.00000
      4      -1.0452      1.00000
      5       0.3604      1.00000
      6       1.7435      1.00000
      7       2.2399      1.01369
      8       2.5978      0.52549
      9       3.9044     -0.00000
     10       5.1542     -0.00000
     11       5.4033     -0.00000
     12       5.9551     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3589      1.00000
      2      -2.9353      1.00000
      3      -1.0617      1.00000
      4      -1.0452      1.00000
      5       0.3604      1.00000
      6       1.7435      1.00000
      7       2.2399      1.01369
      8       2.5978      0.52549
      9       3.9044     -0.00000
     10       5.1542     -0.00000
     11       5.4033     -0.00000
     12       5.9551     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4694      1.00000
      2      -1.3720      1.00000
      3      -1.3716      1.00000
      4      -0.0914      1.00000
      5      -0.0829      1.00000
      6      -0.0079      1.00000
      7       1.6206      1.00000
      8       1.6206      1.00000
      9       3.1100     -0.00101
     10       4.9089     -0.00000
     11       5.2965     -0.00000
     12       5.3015     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471   0.000
  0.000   0.000   0.000  -0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.551 -61.720  -0.000  -0.005   0.000   0.000  -0.035  -0.000
-61.720  32.967   0.000  -0.005  -0.000  -0.000   0.020   0.000
 -0.000   0.000   2.124   0.000  -0.000  -0.329  -0.000   0.000
 -0.005  -0.005   0.000   1.655  -0.000  -0.000  -0.254   0.000
  0.000  -0.000  -0.000  -0.000   2.124   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.035   0.020  -0.000  -0.254   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.009   0.005  -0.000   0.001  -0.000   0.000  -0.000   0.000
  0.005  -0.003   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   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      0.0014: real time      0.0014
    FORHF :  cpu time     79.6659: real time     80.2500
    FORNL :  cpu time      0.3280: real time      0.3329
    FORCOR:  cpu time      1.8784: real time      1.8898
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.554E-07 0.295E-07 0.157E+03   0.458E-13 0.294E-13 -.156E+03   -.477E-06 -.787E-07 -.131E+01
   0.198E-05 0.216E-05 0.538E+02   -.153E-12 -.866E-13 -.535E+02   -.236E-05 -.183E-05 -.314E+00
   -.224E-05 -.168E-05 -.537E+02   0.155E-12 0.894E-13 0.534E+02   0.223E-05 0.211E-05 0.276E+00
   -.542E-06 -.144E-05 -.157E+03   -.466E-13 -.273E-13 0.156E+03   0.523E-06 0.171E-05 0.135E+01
 -----------------------------------------------------------------------------------------------
   -.129E-05 -.125E-05 -.242E-01   0.721E-15 0.484E-14 -.284E-13   -.764E-07 0.191E-05 0.257E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.038693
      1.42873      0.82488      2.35483        -0.000000     -0.000000     -0.008827
      2.85746      1.64976      4.62479         0.000000      0.000000     -0.016896
      0.00000      0.00000      6.97277        -0.000000     -0.000000     -0.012970
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.021530


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88482002 eV

  energy  without entropy=      -10.87868027  energy(sigma->0) =      -10.88277343
 
 d Force = 0.1287705E-04[ 0.120E-04, 0.138E-04]  d Energy = 0.1097457E-04 0.190E-05
 d Force =-0.1120856E-01[-0.112E-01,-0.112E-01]  d Ewald  =-0.1120856E-01-0.762E-11


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


    POTLOK:  cpu time      1.8800: real time      1.8913


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.256E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2606
 eigenvalue spectrum of G is  1.2606


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


    WAVPRE:  cpu time      0.0054: real time      0.0627
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0332: real time      0.0334
    POTLOK:  cpu time      1.8801: real time      1.8917
    EDDIAG:  cpu time     96.9614: real time     97.7430
    CHARGE:  cpu time      0.1315: real time      0.1328
 writing wavefunctions
     LOOP+:  cpu time   1172.1740: real time   1182.0138


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


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2380: real time      1.2441
    TRIAL :  cpu time     96.9703: real time     97.7787
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     98.9888: real time     99.8109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8207223E-03  (-0.2819281E-02)
 number of electron      12.0000000 magnetization      -0.0006585
 augmentation part       -0.0003897 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.38935804
  -exchange      EXHF   =        26.52973803
  -V(xc)+E(xc)   XCENC  =       -66.87483670
  PAW double counting   =     80438.07718314   -80357.31173092
  entropy T*S    EENTRO =        -0.00614457
  eigenvalues    EBANDS =       -34.98914365
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88399039 eV

  energy without entropy =      -10.87784582  energy(sigma->0) =      -10.88194220
  exchange ACFDT corr.  =        -0.00769915  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6479
    SETDIJ:  cpu time      1.2378: real time      1.2435
    TRIAL :  cpu time     96.9613: real time     97.7754
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1323: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     98.9759: real time     99.8026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4281361E-03  (-0.3650857E-03)
 number of electron      12.0000000 magnetization      -0.0006661
 augmentation part       -0.0003887 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.41765177
  -exchange      EXHF   =        26.52992612
  -V(xc)+E(xc)   XCENC  =       -66.87476631
  PAW double counting   =     80438.80449270   -80358.03905049
  entropy T*S    EENTRO =        -0.00614503
  eigenvalues    EBANDS =       -34.96153066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88441852 eV

  energy without entropy =      -10.87827349  energy(sigma->0) =      -10.88237018
  exchange ACFDT corr.  =        -0.00768970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2371: real time      1.2429
    TRIAL :  cpu time     97.2957: real time     98.0982
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.3090: real time    100.1241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2851993E-03  (-0.5463803E-03)
 number of electron      12.0000000 magnetization      -0.0006752
 augmentation part       -0.0003877 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.43605884
  -exchange      EXHF   =        26.53008658
  -V(xc)+E(xc)   XCENC  =       -66.87471301
  PAW double counting   =     80440.34570556   -80359.58027234
  entropy T*S    EENTRO =        -0.00614732
  eigenvalues    EBANDS =       -34.94361310
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88470372 eV

  energy without entropy =      -10.87855640  energy(sigma->0) =      -10.88265461
  exchange ACFDT corr.  =        -0.00768833  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2368: real time      1.2422
    TRIAL :  cpu time     97.2436: real time     98.0503
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.2572: real time    100.0761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2159127E-04  (-0.2188298E-03)
 number of electron      12.0000000 magnetization      -0.0006852
 augmentation part       -0.0003868 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.43530094
  -exchange      EXHF   =        26.53013328
  -V(xc)+E(xc)   XCENC  =       -66.87469975
  PAW double counting   =     80441.60186228   -80360.83644324
  entropy T*S    EENTRO =        -0.00614703
  eigenvalues    EBANDS =       -34.94439289
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88468213 eV

  energy without entropy =      -10.87853510  energy(sigma->0) =      -10.88263312
  exchange ACFDT corr.  =        -0.00769122  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2377: real time      1.2432
    TRIAL :  cpu time     97.2216: real time     98.0163
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.2363: real time    100.0433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1426109E-03  (-0.8310617E-04)
 number of electron      12.0000000 magnetization      -0.0006957
 augmentation part       -0.0003861 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.42669364
  -exchange      EXHF   =        26.53010980
  -V(xc)+E(xc)   XCENC  =       -66.87470747
  PAW double counting   =     80441.86593710   -80361.10052207
  entropy T*S    EENTRO =        -0.00614655
  eigenvalues    EBANDS =       -34.95310790
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88482474 eV

  energy without entropy =      -10.87867819  energy(sigma->0) =      -10.88277589
  exchange ACFDT corr.  =        -0.00769042  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6480
    SETDIJ:  cpu time      1.2374: real time      1.2428
    TRIAL :  cpu time     96.9726: real time     97.7764
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     98.9868: real time     99.8029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3549404E-04  (-0.9266026E-04)
 number of electron      12.0000000 magnetization      -0.0007067
 augmentation part       -0.0003857 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.42147286
  -exchange      EXHF   =        26.53008381
  -V(xc)+E(xc)   XCENC  =       -66.87471472
  PAW double counting   =     80441.84252948   -80361.07712561
  entropy T*S    EENTRO =        -0.00614684
  eigenvalues    EBANDS =       -34.95824925
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88478925 eV

  energy without entropy =      -10.87864241  energy(sigma->0) =      -10.88274030
  exchange ACFDT corr.  =        -0.00768948  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6478
    SETDIJ:  cpu time      1.2377: real time      1.2433
    TRIAL :  cpu time     96.9531: real time     97.7616
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     98.9674: real time     99.7882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5118562E-04  (-0.7061400E-05)
 number of electron      12.0000000 magnetization      -0.0007180
 augmentation part       -0.0003856 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.42202662
  -exchange      EXHF   =        26.53008141
  -V(xc)+E(xc)   XCENC  =       -66.87471678
  PAW double counting   =     80441.83103964   -80361.06564211
  entropy T*S    EENTRO =        -0.00614703
  eigenvalues    EBANDS =       -34.95773559
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88484043 eV

  energy without entropy =      -10.87869340  energy(sigma->0) =      -10.88279142
  exchange ACFDT corr.  =        -0.00768976  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2371: real time      1.2428
    TRIAL :  cpu time     97.0225: real time     97.8190
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.0365: real time     99.8455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1351234E-04  (-0.3190762E-04)
 number of electron      12.0000000 magnetization      -0.0007295
 augmentation part       -0.0003857 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.42477635
  -exchange      EXHF   =        26.53008882
  -V(xc)+E(xc)   XCENC  =       -66.87471490
  PAW double counting   =     80441.59488770   -80360.82949851
  entropy T*S    EENTRO =        -0.00614669
  eigenvalues    EBANDS =       -34.95497312
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88482692 eV

  energy without entropy =      -10.87868023  energy(sigma->0) =      -10.88277802
  exchange ACFDT corr.  =        -0.00768984  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2370: real time      1.2422
    TRIAL :  cpu time     97.0230: real time     97.8229
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0364: real time     99.8483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485732E-04  ( 0.7101258E-06)
 number of electron      12.0000000 magnetization      -0.0007413
 augmentation part       -0.0003860 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.42608560
  -exchange      EXHF   =        26.53009084
  -V(xc)+E(xc)   XCENC  =       -66.87471383
  PAW double counting   =     80441.00503078   -80360.23963915
  entropy T*S    EENTRO =        -0.00614666
  eigenvalues    EBANDS =       -34.95368457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88484178 eV

  energy without entropy =      -10.87869512  energy(sigma->0) =      -10.88279289
  exchange ACFDT corr.  =        -0.00768904  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6417: real time      0.6476
    SETDIJ:  cpu time      1.2383: real time      1.2435
    TRIAL :  cpu time     97.0650: real time     97.8716
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.7796: real time     97.5499
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    195.8587: real time    197.4480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3423673E-05  (-0.9515224E-05)
 number of electron      12.0000000 magnetization      -0.0007532
 augmentation part       -0.0003862 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.17087330
  -Hartree energ DENC   =      -516.42533184
  -exchange      EXHF   =        26.53008358
  -V(xc)+E(xc)   XCENC  =       -66.87471502
  PAW double counting   =     80440.33969611   -80359.57430444
  entropy T*S    EENTRO =        -0.00614691
  eigenvalues    EBANDS =       -34.95443024
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88483835 eV

  energy without entropy =      -10.87869144  energy(sigma->0) =      -10.88278938
  exchange ACFDT corr.  =        -0.00768884  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1645


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4676       2 -70.3726       3 -70.3831       4 -70.4895
 
 
 
 E-fermi :   2.6037     XC(G=0):  -4.7713     alpha+bet : -8.1680

 Fermi energy:         2.6037133286

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4105      1.00000
      2     -10.0126      1.00000
      3      -8.0663      1.00000
      4      -5.1934      1.00000
      5      -1.9147      1.00000
      6       2.0378      1.00023
      7       4.5195     -0.00000
      8       6.5192     -0.00000
      9       6.7291     -0.00000
     10      10.8457      0.00000
     11      10.8820      0.00000
     12      15.4750      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0405      1.00000
      2      -9.6407      1.00000
      3      -7.6914      1.00000
      4      -4.8089      1.00000
      5      -1.5361      1.00000
      6       2.4133      1.01947
      7       4.8367     -0.00000
      8       6.8268     -0.00000
      9       7.0287     -0.00000
     10      10.9083      0.00000
     11      11.1412      0.00000
     12      11.5612      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0405      1.00000
      2      -9.6407      1.00000
      3      -7.6914      1.00000
      4      -4.8089      1.00000
      5      -1.5361      1.00000
      6       2.4133      1.01947
      7       4.8367     -0.00000
      8       6.8268     -0.00000
      9       7.0287     -0.00000
     10      10.9083      0.00000
     11      11.1412      0.00000
     12      11.5612      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0405      1.00000
      2      -9.6407      1.00000
      3      -7.6914      1.00000
      4      -4.8089      1.00000
      5      -1.5361      1.00000
      6       2.4133      1.01947
      7       4.8367     -0.00000
      8       6.8268     -0.00000
      9       7.0287     -0.00000
     10      10.9083      0.00000
     11      11.1412      0.00000
     12      11.5612      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9303      1.00000
      2      -8.5242      1.00000
      3      -6.5669      1.00000
      4      -3.6614      1.00000
      5      -0.4131      1.00000
      6       3.4443     -0.00000
      7       5.6817     -0.00000
      8       6.6021     -0.00000
      9       7.7363     -0.00000
     10       7.8889     -0.00000
     11       8.1171      0.00000
     12       9.5437      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9303      1.00000
      2      -8.5242      1.00000
      3      -6.5669      1.00000
      4      -3.6614      1.00000
      5      -0.4131      1.00000
      6       3.4443     -0.00000
      7       5.6817     -0.00000
      8       6.6021     -0.00000
      9       7.7363     -0.00000
     10       7.8889     -0.00000
     11       8.1171      0.00000
     12       9.5437      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9303      1.00000
      2      -8.5242      1.00000
      3      -6.5669      1.00000
      4      -3.6614      1.00000
      5      -0.4131      1.00000
      6       3.4443     -0.00000
      7       5.6817     -0.00000
      8       6.6021     -0.00000
      9       7.7363     -0.00000
     10       7.8889     -0.00000
     11       8.1171      0.00000
     12       9.5437      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.6599      1.00000
      3      -4.6938      1.00000
      4      -1.7860      1.00000
      5       1.2079      1.00000
      6       2.1487      1.00297
      7       3.4713     -0.00000
      8       5.2128     -0.00000
      9       5.4026     -0.00000
     10       7.3971     -0.00000
     11       7.8941     -0.00000
     12       9.6386      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.6599      1.00000
      3      -4.6938      1.00000
      4      -1.7860      1.00000
      5       1.2079      1.00000
      6       2.1487      1.00297
      7       3.4713     -0.00000
      8       5.2128     -0.00000
      9       5.4026     -0.00000
     10       7.3971     -0.00000
     11       7.8941     -0.00000
     12       9.3429      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0771      1.00000
      2      -6.6599      1.00000
      3      -4.6938      1.00000
      4      -1.7860      1.00000
      5       1.2079      1.00000
      6       2.1487      1.00297
      7       3.4713     -0.00000
      8       5.2128     -0.00000
      9       5.4026     -0.00000
     10       7.3971     -0.00000
     11       7.8941     -0.00000
     12       9.8821      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4743      1.00000
      2      -4.0495      1.00000
      3      -2.1569      1.00000
      4      -2.1309      1.00000
      5      -0.7222      1.00000
      6       0.8940      1.00000
      7       1.6277      1.00000
      8       4.0355     -0.00000
      9       4.2771     -0.00000
     10       7.0538     -0.00000
     11       7.5369     -0.00000
     12       9.7404      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4743      1.00000
      2      -4.0495      1.00000
      3      -2.1569      1.00000
      4      -2.1309      1.00000
      5      -0.7222      1.00000
      6       0.8940      1.00000
      7       1.6277      1.00000
      8       4.0355     -0.00000
      9       4.2771     -0.00000
     10       7.0538     -0.00000
     11       7.5369     -0.00000
     12       9.7404      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4743      1.00000
      2      -4.0495      1.00000
      3      -2.1569      1.00000
      4      -2.1309      1.00000
      5      -0.7222      1.00000
      6       0.8940      1.00000
      7       1.6277      1.00000
      8       4.0355     -0.00000
      9       4.2771     -0.00000
     10       7.0538     -0.00000
     11       7.5369     -0.00000
     12       9.7404      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3004      1.00000
      2      -8.8965      1.00000
      3      -6.9418      1.00000
      4      -4.0431      1.00000
      5      -0.7847      1.00000
      6       3.1231     -0.00075
      7       5.4507     -0.00000
      8       7.3961     -0.00000
      9       7.5544     -0.00000
     10       9.2651      0.00000
     11       9.2713      0.00000
     12      10.2741      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3004      1.00000
      2      -8.8965      1.00000
      3      -6.9418      1.00000
      4      -4.0431      1.00000
      5      -0.7847      1.00000
      6       3.1231     -0.00075
      7       5.4507     -0.00000
      8       7.3961     -0.00000
      9       7.5544     -0.00000
     10       9.2651      0.00000
     11       9.2713      0.00000
     12      10.2751      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3004      1.00000
      2      -8.8965      1.00000
      3      -6.9418      1.00000
      4      -4.0431      1.00000
      5      -0.7847      1.00000
      6       3.1231     -0.00075
      7       5.4507     -0.00000
      8       7.3961     -0.00000
      9       7.5544     -0.00000
     10       9.2651      0.00000
     11       9.2713      0.00000
     12      10.2741      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8190      1.00000
      2      -7.4063      1.00000
      3      -5.4431      1.00000
      4      -2.5268      1.00000
      5       0.6758      1.00000
      6       4.0091     -0.00000
      7       4.9051     -0.00000
      8       5.9014     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6073     -0.00000
     12       8.7666      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8190      1.00000
      2      -7.4063      1.00000
      3      -5.4431      1.00000
      4      -2.5268      1.00000
      5       0.6758      1.00000
      6       4.0091     -0.00000
      7       4.9051     -0.00000
      8       5.9014     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6073     -0.00000
     12       8.7666      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8190      1.00000
      2      -7.4063      1.00000
      3      -5.4431      1.00000
      4      -2.5268      1.00000
      5       0.6758      1.00000
      6       4.0091     -0.00000
      7       4.9051     -0.00000
      8       5.9014     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6073     -0.00000
     12       8.7666      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8190      1.00000
      2      -7.4063      1.00000
      3      -5.4431      1.00000
      4      -2.5268      1.00000
      5       0.6758      1.00000
      6       4.0091     -0.00000
      7       4.9051     -0.00000
      8       5.9014     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6073     -0.00000
     12       8.7666      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8190      1.00000
      2      -7.4063      1.00000
      3      -5.4431      1.00000
      4      -2.5268      1.00000
      5       0.6758      1.00000
      6       4.0091     -0.00000
      7       4.9051     -0.00000
      8       5.9014     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6073     -0.00000
     12       8.7666      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8190      1.00000
      2      -7.4063      1.00000
      3      -5.4431      1.00000
      4      -2.5268      1.00000
      5       0.6758      1.00000
      6       4.0091     -0.00000
      7       4.9051     -0.00000
      8       5.9014     -0.00000
      9       6.6997     -0.00000
     10       7.4719     -0.00000
     11       7.6073     -0.00000
     12       8.7666      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5911      1.00000
      2      -5.1668      1.00000
      3      -3.2075      1.00000
      4      -0.4952      1.00000
      5       0.2038      1.00000
      6       1.6491      1.00000
      7       3.0304     -0.00508
      8       3.5783     -0.00000
      9       5.8317     -0.00000
     10       6.4471     -0.00000
     11       6.9462     -0.00000
     12       8.0631     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5911      1.00000
      2      -5.1668      1.00000
      3      -3.2075      1.00000
      4      -0.4952      1.00000
      5       0.2038      1.00000
      6       1.6491      1.00000
      7       3.0304     -0.00508
      8       3.5783     -0.00000
      9       5.8317     -0.00000
     10       6.4471     -0.00000
     11       6.9462     -0.00000
     12       8.0631     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5911      1.00000
      2      -5.1668      1.00000
      3      -3.2075      1.00000
      4      -0.4952      1.00000
      5       0.2038      1.00000
      6       1.6491      1.00000
      7       3.0304     -0.00508
      8       3.5783     -0.00000
      9       5.8317     -0.00000
     10       6.4471     -0.00000
     11       6.9462     -0.00000
     12       8.0631     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5911      1.00000
      2      -5.1668      1.00000
      3      -3.2075      1.00000
      4      -0.4952      1.00000
      5       0.2038      1.00000
      6       1.6491      1.00000
      7       3.0304     -0.00508
      8       3.5783     -0.00000
      9       5.8317     -0.00000
     10       6.4471     -0.00000
     11       6.9462     -0.00000
     12       8.0631     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5911      1.00000
      2      -5.1668      1.00000
      3      -3.2075      1.00000
      4      -0.4952      1.00000
      5       0.2038      1.00000
      6       1.6491      1.00000
      7       3.0304     -0.00508
      8       3.5783     -0.00000
      9       5.8317     -0.00000
     10       6.4471     -0.00000
     11       6.9462     -0.00000
     12       8.0631     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5911      1.00000
      2      -5.1668      1.00000
      3      -3.2075      1.00000
      4      -0.4952      1.00000
      5       0.2038      1.00000
      6       1.6491      1.00000
      7       3.0304     -0.00508
      8       3.5783     -0.00000
      9       5.8317     -0.00000
     10       6.4471     -0.00000
     11       6.9462     -0.00000
     12       8.0631     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6347      1.00000
      2      -3.5955      1.00000
      3      -2.2395      1.00000
      4      -2.1999      1.00000
      5      -0.5845      1.00000
      6       0.2933      1.00000
      7       2.6644      0.25633
      8       3.0043     -0.00794
      9       5.3566     -0.00000
     10       5.9425     -0.00000
     11       6.3225     -0.00000
     12       7.5816     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6347      1.00000
      2      -3.5955      1.00000
      3      -2.2395      1.00000
      4      -2.1999      1.00000
      5      -0.5845      1.00000
      6       0.2933      1.00000
      7       2.6644      0.25633
      8       3.0043     -0.00794
      9       5.3566     -0.00000
     10       5.9425     -0.00000
     11       6.3225     -0.00000
     12       7.5816     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6347      1.00000
      2      -3.5955      1.00000
      3      -2.2395      1.00000
      4      -2.1999      1.00000
      5      -0.5845      1.00000
      6       0.2933      1.00000
      7       2.6644      0.25633
      8       3.0043     -0.00794
      9       5.3566     -0.00000
     10       5.9425     -0.00000
     11       6.3225     -0.00000
     12       7.5816     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9635      1.00000
      2      -5.5405      1.00000
      3      -3.5778      1.00000
      4      -0.6996      1.00000
      5       2.1179      1.00158
      6       3.0024     -0.00819
      7       3.3447     -0.00000
      8       4.4322     -0.00000
      9       4.4629     -0.00000
     10       5.8825     -0.00000
     11       6.5941     -0.00000
     12       6.7175     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9635      1.00000
      2      -5.5405      1.00000
      3      -3.5778      1.00000
      4      -0.6996      1.00000
      5       2.1179      1.00158
      6       3.0024     -0.00819
      7       3.3447     -0.00000
      8       4.4322     -0.00000
      9       4.4629     -0.00000
     10       5.8825     -0.00000
     11       6.5941     -0.00000
     12       6.7175     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9635      1.00000
      2      -5.5405      1.00000
      3      -3.5778      1.00000
      4      -0.6996      1.00000
      5       2.1179      1.00158
      6       3.0024     -0.00819
      7       3.3447     -0.00000
      8       4.4322     -0.00000
      9       4.4629     -0.00000
     10       5.8825     -0.00000
     11       6.5941     -0.00000
     12       6.7175     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9352      1.00000
      3      -1.0622      1.00000
      4      -1.0451      1.00000
      5       0.3607      1.00000
      6       1.7437      1.00000
      7       2.2397      1.01367
      8       2.5983      0.52395
      9       3.9046     -0.00000
     10       5.1547     -0.00000
     11       5.4039     -0.00000
     12       5.9556     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9352      1.00000
      3      -1.0622      1.00000
      4      -1.0451      1.00000
      5       0.3607      1.00000
      6       1.7437      1.00000
      7       2.2397      1.01367
      8       2.5983      0.52395
      9       3.9046     -0.00000
     10       5.1547     -0.00000
     11       5.4039     -0.00000
     12       5.9556     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9352      1.00000
      3      -1.0622      1.00000
      4      -1.0451      1.00000
      5       0.3607      1.00000
      6       1.7437      1.00000
      7       2.2397      1.01367
      8       2.5983      0.52394
      9       3.9046     -0.00000
     10       5.1547     -0.00000
     11       5.4039     -0.00000
     12       5.9556     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9352      1.00000
      3      -1.0622      1.00000
      4      -1.0451      1.00000
      5       0.3607      1.00000
      6       1.7437      1.00000
      7       2.2397      1.01367
      8       2.5983      0.52395
      9       3.9046     -0.00000
     10       5.1547     -0.00000
     11       5.4039     -0.00000
     12       5.9556     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9352      1.00000
      3      -1.0622      1.00000
      4      -1.0451      1.00000
      5       0.3607      1.00000
      6       1.7437      1.00000
      7       2.2397      1.01367
      8       2.5983      0.52394
      9       3.9046     -0.00000
     10       5.1547     -0.00000
     11       5.4039     -0.00000
     12       5.9556     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3595      1.00000
      2      -2.9352      1.00000
      3      -1.0622      1.00000
      4      -1.0451      1.00000
      5       0.3607      1.00000
      6       1.7437      1.00000
      7       2.2397      1.01367
      8       2.5983      0.52395
      9       3.9046     -0.00000
     10       5.1547     -0.00000
     11       5.4039     -0.00000
     12       5.9556     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4699      1.00000
      2      -1.3735      1.00000
      3      -1.3716      1.00000
      4      -0.0954      1.00000
      5      -0.0788      1.00000
      6      -0.0074      1.00000
      7       1.6149      1.00000
      8       1.6262      1.00000
      9       3.1104     -0.00100
     10       4.9102     -0.00000
     11       5.2999     -0.00000
     12       5.3000     -0.00000
 Fermi energy:         2.6037133286

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4108      1.00000
      2     -10.0130      1.00000
      3      -8.0667      1.00000
      4      -5.1939      1.00000
      5      -1.9150      1.00000
      6       2.0375      1.00023
      7       4.5193     -0.00000
      8       6.5191     -0.00000
      9       6.7290     -0.00000
     10      10.8456      0.00000
     11      10.8819      0.00000
     12      15.5130      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0408      1.00000
      2      -9.6410      1.00000
      3      -7.6918      1.00000
      4      -4.8094      1.00000
      5      -1.5364      1.00000
      6       2.4131      1.01963
      7       4.8366     -0.00000
      8       6.8267     -0.00000
      9       7.0285     -0.00000
     10      10.9082      0.00000
     11      11.1411      0.00000
     12      11.5610      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0408      1.00000
      2      -9.6410      1.00000
      3      -7.6918      1.00000
      4      -4.8094      1.00000
      5      -1.5364      1.00000
      6       2.4131      1.01963
      7       4.8366     -0.00000
      8       6.8267     -0.00000
      9       7.0285     -0.00000
     10      10.9082      0.00000
     11      11.1411      0.00000
     12      11.5610      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0408      1.00000
      2      -9.6410      1.00000
      3      -7.6918      1.00000
      4      -4.8094      1.00000
      5      -1.5364      1.00000
      6       2.4131      1.01963
      7       4.8366     -0.00000
      8       6.8267     -0.00000
      9       7.0285     -0.00000
     10      10.9082      0.00000
     11      11.1411      0.00000
     12      11.5610      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9306      1.00000
      2      -8.5245      1.00000
      3      -6.5673      1.00000
      4      -3.6620      1.00000
      5      -0.4134      1.00000
      6       3.4441     -0.00000
      7       5.6815     -0.00000
      8       6.6018     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1169      0.00000
     12       9.5433      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9306      1.00000
      2      -8.5245      1.00000
      3      -6.5673      1.00000
      4      -3.6620      1.00000
      5      -0.4134      1.00000
      6       3.4441     -0.00000
      7       5.6815     -0.00000
      8       6.6018     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1169      0.00000
     12       9.5433      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9306      1.00000
      2      -8.5245      1.00000
      3      -6.5673      1.00000
      4      -3.6620      1.00000
      5      -0.4134      1.00000
      6       3.4441     -0.00000
      7       5.6815     -0.00000
      8       6.6018     -0.00000
      9       7.7361     -0.00000
     10       7.8887     -0.00000
     11       8.1169      0.00000
     12       9.5433      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0774      1.00000
      2      -6.6602      1.00000
      3      -4.6943      1.00000
      4      -1.7866      1.00000
      5       1.2075      1.00000
      6       2.1484      1.00296
      7       3.4709     -0.00000
      8       5.2125     -0.00000
      9       5.4023     -0.00000
     10       7.3970     -0.00000
     11       7.8935     -0.00000
     12       9.2771      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0774      1.00000
      2      -6.6602      1.00000
      3      -4.6943      1.00000
      4      -1.7866      1.00000
      5       1.2075      1.00000
      6       2.1484      1.00296
      7       3.4709     -0.00000
      8       5.2125     -0.00000
      9       5.4023     -0.00000
     10       7.3970     -0.00000
     11       7.8935     -0.00000
     12       9.2773      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0774      1.00000
      2      -6.6602      1.00000
      3      -4.6943      1.00000
      4      -1.7866      1.00000
      5       1.2075      1.00000
      6       2.1484      1.00296
      7       3.4709     -0.00000
      8       5.2124     -0.00000
      9       5.4023     -0.00000
     10       7.3970     -0.00000
     11       7.8935     -0.00000
     12       9.3038      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4747      1.00000
      2      -4.0499      1.00000
      3      -2.1574      1.00000
      4      -2.1313      1.00000
      5      -0.7226      1.00000
      6       0.8935      1.00000
      7       1.6269      1.00000
      8       4.0350     -0.00000
      9       4.2766     -0.00000
     10       7.0535     -0.00000
     11       7.5366     -0.00000
     12       9.7401      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4747      1.00000
      2      -4.0499      1.00000
      3      -2.1574      1.00000
      4      -2.1313      1.00000
      5      -0.7226      1.00000
      6       0.8935      1.00000
      7       1.6269      1.00000
      8       4.0350     -0.00000
      9       4.2766     -0.00000
     10       7.0535     -0.00000
     11       7.5366     -0.00000
     12       9.7401      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4747      1.00000
      2      -4.0499      1.00000
      3      -2.1574      1.00000
      4      -2.1313      1.00000
      5      -0.7226      1.00000
      6       0.8935      1.00000
      7       1.6269      1.00000
      8       4.0350     -0.00000
      9       4.2766     -0.00000
     10       7.0535     -0.00000
     11       7.5366     -0.00000
     12       9.7401      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3008      1.00000
      2      -8.8968      1.00000
      3      -6.9423      1.00000
      4      -4.0436      1.00000
      5      -0.7850      1.00000
      6       3.1228     -0.00075
      7       5.4505     -0.00000
      8       7.3960     -0.00000
      9       7.5543     -0.00000
     10       9.2649      0.00000
     11       9.2710      0.00000
     12      10.2753      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3008      1.00000
      2      -8.8968      1.00000
      3      -6.9423      1.00000
      4      -4.0436      1.00000
      5      -0.7850      1.00000
      6       3.1228     -0.00075
      7       5.4505     -0.00000
      8       7.3960     -0.00000
      9       7.5543     -0.00000
     10       9.2649      0.00000
     11       9.2710      0.00000
     12      10.2761      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3008      1.00000
      2      -8.8968      1.00000
      3      -6.9423      1.00000
      4      -4.0436      1.00000
      5      -0.7850      1.00000
      6       3.1228     -0.00075
      7       5.4505     -0.00000
      8       7.3960     -0.00000
      9       7.5543     -0.00000
     10       9.2649      0.00000
     11       9.2710      0.00000
     12      10.2724      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8194      1.00000
      2      -7.4067      1.00000
      3      -5.4436      1.00000
      4      -2.5274      1.00000
      5       0.6754      1.00000
      6       4.0089     -0.00000
      7       4.9047     -0.00000
      8       5.9012     -0.00000
      9       6.6995     -0.00000
     10       7.4716     -0.00000
     11       7.6069     -0.00000
     12       8.7663      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8194      1.00000
      2      -7.4067      1.00000
      3      -5.4436      1.00000
      4      -2.5274      1.00000
      5       0.6754      1.00000
      6       4.0089     -0.00000
      7       4.9047     -0.00000
      8       5.9012     -0.00000
      9       6.6995     -0.00000
     10       7.4716     -0.00000
     11       7.6069     -0.00000
     12       8.7663      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8194      1.00000
      2      -7.4067      1.00000
      3      -5.4436      1.00000
      4      -2.5274      1.00000
      5       0.6754      1.00000
      6       4.0089     -0.00000
      7       4.9047     -0.00000
      8       5.9012     -0.00000
      9       6.6995     -0.00000
     10       7.4716     -0.00000
     11       7.6069     -0.00000
     12       8.7663      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8194      1.00000
      2      -7.4067      1.00000
      3      -5.4436      1.00000
      4      -2.5274      1.00000
      5       0.6754      1.00000
      6       4.0089     -0.00000
      7       4.9047     -0.00000
      8       5.9012     -0.00000
      9       6.6995     -0.00000
     10       7.4716     -0.00000
     11       7.6069     -0.00000
     12       8.7663      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8194      1.00000
      2      -7.4067      1.00000
      3      -5.4436      1.00000
      4      -2.5274      1.00000
      5       0.6754      1.00000
      6       4.0089     -0.00000
      7       4.9047     -0.00000
      8       5.9012     -0.00000
      9       6.6995     -0.00000
     10       7.4716     -0.00000
     11       7.6069     -0.00000
     12       8.7663      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8194      1.00000
      2      -7.4067      1.00000
      3      -5.4436      1.00000
      4      -2.5274      1.00000
      5       0.6754      1.00000
      6       4.0089     -0.00000
      7       4.9047     -0.00000
      8       5.9012     -0.00000
      9       6.6995     -0.00000
     10       7.4716     -0.00000
     11       7.6069     -0.00000
     12       8.7663      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.1672      1.00000
      3      -3.2080      1.00000
      4      -0.4958      1.00000
      5       0.2033      1.00000
      6       1.6488      1.00000
      7       3.0299     -0.00512
      8       3.5778     -0.00000
      9       5.8313     -0.00000
     10       6.4466     -0.00000
     11       6.9458     -0.00000
     12       8.0628     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.1672      1.00000
      3      -3.2080      1.00000
      4      -0.4958      1.00000
      5       0.2033      1.00000
      6       1.6488      1.00000
      7       3.0299     -0.00512
      8       3.5778     -0.00000
      9       5.8313     -0.00000
     10       6.4466     -0.00000
     11       6.9458     -0.00000
     12       8.0628     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.1672      1.00000
      3      -3.2080      1.00000
      4      -0.4958      1.00000
      5       0.2033      1.00000
      6       1.6488      1.00000
      7       3.0299     -0.00512
      8       3.5778     -0.00000
      9       5.8313     -0.00000
     10       6.4466     -0.00000
     11       6.9458     -0.00000
     12       8.0628     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.1672      1.00000
      3      -3.2080      1.00000
      4      -0.4958      1.00000
      5       0.2033      1.00000
      6       1.6488      1.00000
      7       3.0299     -0.00512
      8       3.5778     -0.00000
      9       5.8313     -0.00000
     10       6.4466     -0.00000
     11       6.9458     -0.00000
     12       8.0628     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.1672      1.00000
      3      -3.2080      1.00000
      4      -0.4958      1.00000
      5       0.2033      1.00000
      6       1.6488      1.00000
      7       3.0299     -0.00512
      8       3.5778     -0.00000
      9       5.8313     -0.00000
     10       6.4466     -0.00000
     11       6.9458     -0.00000
     12       8.0628     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5915      1.00000
      2      -5.1672      1.00000
      3      -3.2080      1.00000
      4      -0.4958      1.00000
      5       0.2033      1.00000
      6       1.6488      1.00000
      7       3.0299     -0.00512
      8       3.5778     -0.00000
      9       5.8313     -0.00000
     10       6.4466     -0.00000
     11       6.9458     -0.00000
     12       8.0628     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6352      1.00000
      2      -3.5959      1.00000
      3      -2.2400      1.00000
      4      -2.2001      1.00000
      5      -0.5849      1.00000
      6       0.2928      1.00000
      7       2.6632      0.26008
      8       3.0039     -0.00798
      9       5.3560     -0.00000
     10       5.9423     -0.00000
     11       6.3222     -0.00000
     12       7.5812     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6352      1.00000
      2      -3.5959      1.00000
      3      -2.2400      1.00000
      4      -2.2001      1.00000
      5      -0.5849      1.00000
      6       0.2928      1.00000
      7       2.6632      0.26009
      8       3.0039     -0.00798
      9       5.3560     -0.00000
     10       5.9423     -0.00000
     11       6.3222     -0.00000
     12       7.5812     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6352      1.00000
      2      -3.5959      1.00000
      3      -2.2400      1.00000
      4      -2.2001      1.00000
      5      -0.5849      1.00000
      6       0.2928      1.00000
      7       2.6632      0.26008
      8       3.0039     -0.00798
      9       5.3560     -0.00000
     10       5.9423     -0.00000
     11       6.3222     -0.00000
     12       7.5812     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9639      1.00000
      2      -5.5409      1.00000
      3      -3.5783      1.00000
      4      -0.7003      1.00000
      5       2.1174      1.00156
      6       3.0020     -0.00823
      7       3.3444     -0.00000
      8       4.4317     -0.00000
      9       4.4626     -0.00000
     10       5.8821     -0.00000
     11       6.5937     -0.00000
     12       6.7171     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9639      1.00000
      2      -5.5409      1.00000
      3      -3.5783      1.00000
      4      -0.7003      1.00000
      5       2.1174      1.00156
      6       3.0020     -0.00823
      7       3.3444     -0.00000
      8       4.4317     -0.00000
      9       4.4626     -0.00000
     10       5.8821     -0.00000
     11       6.5937     -0.00000
     12       6.7171     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9639      1.00000
      2      -5.5409      1.00000
      3      -3.5783      1.00000
      4      -0.7003      1.00000
      5       2.1174      1.00156
      6       3.0020     -0.00823
      7       3.3444     -0.00000
      8       4.4317     -0.00000
      9       4.4626     -0.00000
     10       5.8821     -0.00000
     11       6.5937     -0.00000
     12       6.7171     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3599      1.00000
      2      -2.9356      1.00000
      3      -1.0627      1.00000
      4      -1.0456      1.00000
      5       0.3602      1.00000
      6       1.7433      1.00000
      7       2.2393      1.01359
      8       2.5974      0.52724
      9       3.9043     -0.00000
     10       5.1542     -0.00000
     11       5.4035     -0.00000
     12       5.9550     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3599      1.00000
      2      -2.9356      1.00000
      3      -1.0627      1.00000
      4      -1.0456      1.00000
      5       0.3602      1.00000
      6       1.7433      1.00000
      7       2.2393      1.01359
      8       2.5974      0.52725
      9       3.9043     -0.00000
     10       5.1542     -0.00000
     11       5.4035     -0.00000
     12       5.9550     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3599      1.00000
      2      -2.9356      1.00000
      3      -1.0627      1.00000
      4      -1.0456      1.00000
      5       0.3602      1.00000
      6       1.7433      1.00000
      7       2.2393      1.01359
      8       2.5974      0.52724
      9       3.9043     -0.00000
     10       5.1542     -0.00000
     11       5.4035     -0.00000
     12       5.9550     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3599      1.00000
      2      -2.9356      1.00000
      3      -1.0627      1.00000
      4      -1.0456      1.00000
      5       0.3602      1.00000
      6       1.7433      1.00000
      7       2.2393      1.01360
      8       2.5974      0.52724
      9       3.9043     -0.00000
     10       5.1542     -0.00000
     11       5.4035     -0.00000
     12       5.9550     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3599      1.00000
      2      -2.9356      1.00000
      3      -1.0627      1.00000
      4      -1.0456      1.00000
      5       0.3602      1.00000
      6       1.7433      1.00000
      7       2.2393      1.01359
      8       2.5974      0.52725
      9       3.9043     -0.00000
     10       5.1542     -0.00000
     11       5.4035     -0.00000
     12       5.9550     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3599      1.00000
      2      -2.9356      1.00000
      3      -1.0627      1.00000
      4      -1.0456      1.00000
      5       0.3602      1.00000
      6       1.7433      1.00000
      7       2.2393      1.01359
      8       2.5974      0.52725
      9       3.9043     -0.00000
     10       5.1542     -0.00000
     11       5.4035     -0.00000
     12       5.9550     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4705      1.00000
      2      -1.3739      1.00000
      3      -1.3720      1.00000
      4      -0.0958      1.00000
      5      -0.0793      1.00000
      6      -0.0082      1.00000
      7       1.6146      1.00000
      8       1.6259      1.00000
      9       3.1098     -0.00101
     10       4.9091     -0.00000
     11       5.2994     -0.00000
     12       5.2996     -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
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.547 -61.718  -0.000  -0.003   0.000   0.000  -0.035  -0.000
-61.718  32.966   0.000  -0.007  -0.000  -0.000   0.020   0.000
 -0.000   0.000   2.124   0.000  -0.000  -0.329  -0.000   0.000
 -0.003  -0.007   0.000   1.655  -0.000  -0.000  -0.254   0.000
  0.000  -0.000  -0.000  -0.000   2.124   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.035   0.020  -0.000  -0.254   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.011   0.006  -0.000   0.001  -0.000   0.000  -0.000   0.000
  0.006  -0.003   0.000  -0.001   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.5696: real time     80.1407
    FORNL :  cpu time      0.3282: real time      0.3330
    FORCOR:  cpu time      1.8784: real time      1.8893
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.257E-06 -.533E-06 0.157E+03   0.452E-13 0.272E-13 -.156E+03   -.251E-06 0.509E-06 -.131E+01
   0.239E-05 0.191E-05 0.538E+02   -.155E-12 -.883E-13 -.535E+02   -.268E-05 -.163E-05 -.313E+00
   -.224E-05 -.138E-05 -.537E+02   0.158E-12 0.949E-13 0.534E+02   0.269E-05 0.202E-05 0.281E+00
   -.472E-06 -.174E-05 -.157E+03   -.474E-13 -.290E-13 0.156E+03   0.152E-06 0.187E-05 0.135E+01
 -----------------------------------------------------------------------------------------------
   -.356E-06 -.173E-05 0.734E-02   0.721E-15 0.484E-14 0.000E+00   -.848E-07 0.277E-05 0.360E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.029976
      1.42873      0.82488      2.35440        -0.000000      0.000000     -0.001476
      2.85746      1.64976      4.62397         0.000000      0.000000     -0.007598
      0.00000      0.00000      6.97214        -0.000000     -0.000000     -0.020901
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.011236


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88483835 eV

  energy  without entropy=      -10.87869144  energy(sigma->0) =      -10.88278938
 
 d Force = 0.2307674E-04[ 0.202E-04, 0.260E-04]  d Energy = 0.1833661E-04 0.474E-05
 d Force =-0.1194899E+00[-0.119E+00,-0.119E+00]  d Ewald  =-0.1194899E+00 0.639E-10


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


    POTLOK:  cpu time      1.8804: real time      1.8914


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.240E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5962
 eigenvalue spectrum of G is  0.5962


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


    WAVPRE:  cpu time      0.0054: real time      0.0536
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0333: real time      0.0335
    POTLOK:  cpu time      1.8794: real time      1.8907
    EDDIAG:  cpu time     97.0898: real time     97.8875
    CHARGE:  cpu time      0.1312: real time      0.1325
 writing wavefunctions
     LOOP+:  cpu time   1270.8643: real time   1282.0263


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


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2359: real time      1.2414
    TRIAL :  cpu time     96.9319: real time     97.7318
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     98.9491: real time     99.7617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7363484E-04  (-0.2764050E-03)
 number of electron      12.0000000 magnetization      -0.0008341
 augmentation part       -0.0003842 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.27154124
  -Hartree energ DENC   =      -516.49480120
  -exchange      EXHF   =        26.53054869
  -V(xc)+E(xc)   XCENC  =       -66.87456848
  PAW double counting   =     80441.20294186   -80360.43756538
  entropy T*S    EENTRO =        -0.00615323
  eigenvalues    EBANDS =       -34.98614598
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88476814 eV

  energy without entropy =      -10.87861491  energy(sigma->0) =      -10.88271706
  exchange ACFDT corr.  =        -0.00768197  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2386: real time      1.2441
    TRIAL :  cpu time     97.1613: real time     97.9537
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1766: real time     99.9813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4337369E-04  (-0.3646984E-04)
 number of electron      12.0000000 magnetization      -0.0008437
 augmentation part       -0.0003836 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.27154124
  -Hartree energ DENC   =      -516.51499834
  -exchange      EXHF   =        26.53071230
  -V(xc)+E(xc)   XCENC  =       -66.87451325
  PAW double counting   =     80441.97859823   -80361.21322313
  entropy T*S    EENTRO =        -0.00615344
  eigenvalues    EBANDS =       -34.96620848
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88481152 eV

  energy without entropy =      -10.87865808  energy(sigma->0) =      -10.88276037
  exchange ACFDT corr.  =        -0.00768207  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2334: real time      1.2389
    TRIAL :  cpu time     97.0011: real time     97.8035
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1315: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.0103: real time     99.8251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2858300E-04  (-0.5462991E-04)
 number of electron      12.0000000 magnetization      -0.0008551
 augmentation part       -0.0003829 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.27154124
  -Hartree energ DENC   =      -516.53011062
  -exchange      EXHF   =        26.53085274
  -V(xc)+E(xc)   XCENC  =       -66.87446367
  PAW double counting   =     80442.56844501   -80361.80307786
  entropy T*S    EENTRO =        -0.00615344
  eigenvalues    EBANDS =       -34.95130665
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88484010 eV

  energy without entropy =      -10.87868666  energy(sigma->0) =      -10.88278895
  exchange ACFDT corr.  =        -0.00768053  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2376: real time      1.2431
    TRIAL :  cpu time     97.0435: real time     97.8456
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.0576: real time     99.8719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1035922E-05  (-0.2182770E-04)
 number of electron      12.0000000 magnetization      -0.0008677
 augmentation part       -0.0003824 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.27154124
  -Hartree energ DENC   =      -516.53157099
  -exchange      EXHF   =        26.53090105
  -V(xc)+E(xc)   XCENC  =       -66.87444558
  PAW double counting   =     80442.74730906   -80361.98194784
  entropy T*S    EENTRO =        -0.00615395
  eigenvalues    EBANDS =       -34.94990571
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88483906 eV

  energy without entropy =      -10.87868511  energy(sigma->0) =      -10.88278775
  exchange ACFDT corr.  =        -0.00767959  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2387: real time      1.2442
    TRIAL :  cpu time     96.9887: real time     97.7933
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.0047: real time     99.8218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439190E-04  (-0.8618203E-05)
 number of electron      12.0000000 magnetization      -0.0008810
 augmentation part       -0.0003821 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.27154124
  -Hartree energ DENC   =      -516.52561649
  -exchange      EXHF   =        26.53088695
  -V(xc)+E(xc)   XCENC  =       -66.87445102
  PAW double counting   =     80442.68893665   -80361.92357997
  entropy T*S    EENTRO =        -0.00615423
  eigenvalues    EBANDS =       -34.95585001
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88485345 eV

  energy without entropy =      -10.87869923  energy(sigma->0) =      -10.88280205
  exchange ACFDT corr.  =        -0.00768029  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2379: real time      1.2431
    TRIAL :  cpu time     96.9307: real time     97.7391
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.7965: real time     97.5776
    CHARGE:  cpu time      0.1313: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time    195.7409: real time    197.3424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3088964E-05  (-0.9310941E-05)
 number of electron      12.0000000 magnetization      -0.0008948
 augmentation part       -0.0003819 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.27154124
  -Hartree energ DENC   =      -516.52127619
  -exchange      EXHF   =        26.53084937
  -V(xc)+E(xc)   XCENC  =       -66.87446036
  PAW double counting   =     80442.38865989   -80361.62330586
  entropy T*S    EENTRO =        -0.00615390
  eigenvalues    EBANDS =       -34.96014958
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88485037 eV

  energy without entropy =      -10.87869646  energy(sigma->0) =      -10.88279906
  exchange ACFDT corr.  =        -0.00768086  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9559


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4945       2 -70.3868       3 -70.3701       4 -70.4619
 
 
 
 E-fermi :   2.6036     XC(G=0):  -4.7711     alpha+bet : -8.1680

 Fermi energy:         2.6036152250

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4115      1.00000
      2     -10.0132      1.00000
      3      -8.0666      1.00000
      4      -5.1930      1.00000
      5      -1.9146      1.00000
      6       2.0385      1.00024
      7       4.5200     -0.00000
      8       6.5194     -0.00000
      9       6.7297     -0.00000
     10      10.8460      0.00000
     11      10.8823      0.00000
     12      15.4741      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0415      1.00000
      2      -9.6413      1.00000
      3      -7.6917      1.00000
      4      -4.8085      1.00000
      5      -1.5360      1.00000
      6       2.4140      1.01895
      7       4.8372     -0.00000
      8       6.8270     -0.00000
      9       7.0292     -0.00000
     10      10.9082      0.00000
     11      11.1414      0.00000
     12      11.5607      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0415      1.00000
      2      -9.6413      1.00000
      3      -7.6917      1.00000
      4      -4.8085      1.00000
      5      -1.5360      1.00000
      6       2.4140      1.01895
      7       4.8372     -0.00000
      8       6.8270     -0.00000
      9       7.0292     -0.00000
     10      10.9082      0.00000
     11      11.1414      0.00000
     12      11.5607      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0415      1.00000
      2      -9.6413      1.00000
      3      -7.6917      1.00000
      4      -4.8085      1.00000
      5      -1.5360      1.00000
      6       2.4140      1.01895
      7       4.8372     -0.00000
      8       6.8270     -0.00000
      9       7.0292     -0.00000
     10      10.9082      0.00000
     11      11.1414      0.00000
     12      11.5607      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.5247      1.00000
      3      -6.5671      1.00000
      4      -3.6610      1.00000
      5      -0.4130      1.00000
      6       3.4449     -0.00000
      7       5.6820     -0.00000
      8       6.6014     -0.00000
      9       7.7363     -0.00000
     10       7.8887     -0.00000
     11       8.1173      0.00000
     12       9.5434      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.5247      1.00000
      3      -6.5671      1.00000
      4      -3.6610      1.00000
      5      -0.4130      1.00000
      6       3.4449     -0.00000
      7       5.6820     -0.00000
      8       6.6014     -0.00000
      9       7.7363     -0.00000
     10       7.8887     -0.00000
     11       8.1173      0.00000
     12       9.5434      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.5247      1.00000
      3      -6.5671      1.00000
      4      -3.6610      1.00000
      5      -0.4130      1.00000
      6       3.4449     -0.00000
      7       5.6820     -0.00000
      8       6.6014     -0.00000
      9       7.7363     -0.00000
     10       7.8887     -0.00000
     11       8.1173      0.00000
     12       9.5434      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0781      1.00000
      2      -6.6605      1.00000
      3      -4.6941      1.00000
      4      -1.7856      1.00000
      5       1.2076      1.00000
      6       2.1480      1.00295
      7       3.4708     -0.00000
      8       5.2128     -0.00000
      9       5.4029     -0.00000
     10       7.3975     -0.00000
     11       7.8944     -0.00000
     12       9.5154      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0781      1.00000
      2      -6.6605      1.00000
      3      -4.6941      1.00000
      4      -1.7856      1.00000
      5       1.2076      1.00000
      6       2.1480      1.00295
      7       3.4708     -0.00000
      8       5.2128     -0.00000
      9       5.4029     -0.00000
     10       7.3975     -0.00000
     11       7.8944     -0.00000
     12       9.3193      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0781      1.00000
      2      -6.6605      1.00000
      3      -4.6941      1.00000
      4      -1.7856      1.00000
      5       1.2076      1.00000
      6       2.1480      1.00295
      7       3.4708     -0.00000
      8       5.2128     -0.00000
      9       5.4029     -0.00000
     10       7.3975     -0.00000
     11       7.8944     -0.00000
     12       9.8070      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4754      1.00000
      2      -4.0501      1.00000
      3      -2.1574      1.00000
      4      -2.1317      1.00000
      5      -0.7227      1.00000
      6       0.8942      1.00000
      7       1.6277      1.00000
      8       4.0356     -0.00000
      9       4.2775     -0.00000
     10       7.0540     -0.00000
     11       7.5373     -0.00000
     12       9.7394      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4754      1.00000
      2      -4.0501      1.00000
      3      -2.1574      1.00000
      4      -2.1317      1.00000
      5      -0.7227      1.00000
      6       0.8942      1.00000
      7       1.6277      1.00000
      8       4.0356     -0.00000
      9       4.2775     -0.00000
     10       7.0540     -0.00000
     11       7.5373     -0.00000
     12       9.7394      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4754      1.00000
      2      -4.0501      1.00000
      3      -2.1574      1.00000
      4      -2.1317      1.00000
      5      -0.7227      1.00000
      6       0.8942      1.00000
      7       1.6277      1.00000
      8       4.0356     -0.00000
      9       4.2775     -0.00000
     10       7.0540     -0.00000
     11       7.5373     -0.00000
     12       9.7394      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3015      1.00000
      2      -8.8971      1.00000
      3      -6.9421      1.00000
      4      -4.0427      1.00000
      5      -0.7846      1.00000
      6       3.1237     -0.00073
      7       5.4511     -0.00000
      8       7.3962     -0.00000
      9       7.5548     -0.00000
     10       9.2666      0.00000
     11       9.2681      0.00000
     12      10.2737      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3015      1.00000
      2      -8.8971      1.00000
      3      -6.9421      1.00000
      4      -4.0427      1.00000
      5      -0.7846      1.00000
      6       3.1237     -0.00073
      7       5.4511     -0.00000
      8       7.3962     -0.00000
      9       7.5548     -0.00000
     10       9.2666      0.00000
     11       9.2681      0.00000
     12      10.2736      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3015      1.00000
      2      -8.8971      1.00000
      3      -6.9421      1.00000
      4      -4.0427      1.00000
      5      -0.7846      1.00000
      6       3.1237     -0.00073
      7       5.4511     -0.00000
      8       7.3962     -0.00000
      9       7.5548     -0.00000
     10       9.2666      0.00000
     11       9.2681      0.00000
     12      10.2737      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8201      1.00000
      2      -7.4069      1.00000
      3      -5.4434      1.00000
      4      -2.5264      1.00000
      5       0.6758      1.00000
      6       4.0088     -0.00000
      7       4.9049     -0.00000
      8       5.9009     -0.00000
      9       6.6999     -0.00000
     10       7.4716     -0.00000
     11       7.6066     -0.00000
     12       8.7660      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8201      1.00000
      2      -7.4069      1.00000
      3      -5.4434      1.00000
      4      -2.5264      1.00000
      5       0.6758      1.00000
      6       4.0088     -0.00000
      7       4.9049     -0.00000
      8       5.9009     -0.00000
      9       6.6999     -0.00000
     10       7.4716     -0.00000
     11       7.6066     -0.00000
     12       8.7660      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8201      1.00000
      2      -7.4069      1.00000
      3      -5.4434      1.00000
      4      -2.5264      1.00000
      5       0.6758      1.00000
      6       4.0088     -0.00000
      7       4.9049     -0.00000
      8       5.9009     -0.00000
      9       6.6999     -0.00000
     10       7.4716     -0.00000
     11       7.6066     -0.00000
     12       8.7660      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8201      1.00000
      2      -7.4069      1.00000
      3      -5.4434      1.00000
      4      -2.5264      1.00000
      5       0.6758      1.00000
      6       4.0088     -0.00000
      7       4.9049     -0.00000
      8       5.9009     -0.00000
      9       6.6999     -0.00000
     10       7.4716     -0.00000
     11       7.6066     -0.00000
     12       8.7660      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8201      1.00000
      2      -7.4069      1.00000
      3      -5.4434      1.00000
      4      -2.5264      1.00000
      5       0.6758      1.00000
      6       4.0088     -0.00000
      7       4.9049     -0.00000
      8       5.9009     -0.00000
      9       6.6999     -0.00000
     10       7.4716     -0.00000
     11       7.6066     -0.00000
     12       8.7660      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8201      1.00000
      2      -7.4069      1.00000
      3      -5.4434      1.00000
      4      -2.5264      1.00000
      5       0.6758      1.00000
      6       4.0088     -0.00000
      7       4.9049     -0.00000
      8       5.9009     -0.00000
      9       6.6999     -0.00000
     10       7.4716     -0.00000
     11       7.6066     -0.00000
     12       8.7660      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5922      1.00000
      2      -5.1674      1.00000
      3      -3.2078      1.00000
      4      -0.4952      1.00000
      5       0.2030      1.00000
      6       1.6487      1.00000
      7       3.0305     -0.00507
      8       3.5780     -0.00000
      9       5.8314     -0.00000
     10       6.4474     -0.00000
     11       6.9460     -0.00000
     12       8.0628     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5922      1.00000
      2      -5.1674      1.00000
      3      -3.2078      1.00000
      4      -0.4952      1.00000
      5       0.2030      1.00000
      6       1.6487      1.00000
      7       3.0305     -0.00507
      8       3.5780     -0.00000
      9       5.8314     -0.00000
     10       6.4474     -0.00000
     11       6.9460     -0.00000
     12       8.0628     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5922      1.00000
      2      -5.1674      1.00000
      3      -3.2078      1.00000
      4      -0.4952      1.00000
      5       0.2030      1.00000
      6       1.6487      1.00000
      7       3.0305     -0.00507
      8       3.5780     -0.00000
      9       5.8314     -0.00000
     10       6.4474     -0.00000
     11       6.9460     -0.00000
     12       8.0628     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5922      1.00000
      2      -5.1674      1.00000
      3      -3.2078      1.00000
      4      -0.4952      1.00000
      5       0.2030      1.00000
      6       1.6487      1.00000
      7       3.0305     -0.00507
      8       3.5780     -0.00000
      9       5.8314     -0.00000
     10       6.4474     -0.00000
     11       6.9460     -0.00000
     12       8.0628     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5922      1.00000
      2      -5.1674      1.00000
      3      -3.2078      1.00000
      4      -0.4952      1.00000
      5       0.2030      1.00000
      6       1.6487      1.00000
      7       3.0305     -0.00507
      8       3.5780     -0.00000
      9       5.8314     -0.00000
     10       6.4474     -0.00000
     11       6.9460     -0.00000
     12       8.0628     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5922      1.00000
      2      -5.1674      1.00000
      3      -3.2078      1.00000
      4      -0.4952      1.00000
      5       0.2030      1.00000
      6       1.6487      1.00000
      7       3.0305     -0.00507
      8       3.5780     -0.00000
      9       5.8314     -0.00000
     10       6.4474     -0.00000
     11       6.9460     -0.00000
     12       8.0628     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -3.5966      1.00000
      3      -2.2398      1.00000
      4      -2.2008      1.00000
      5      -0.5849      1.00000
      6       0.2932      1.00000
      7       2.6649      0.25440
      8       3.0045     -0.00789
      9       5.3563     -0.00000
     10       5.9427     -0.00000
     11       6.3219     -0.00000
     12       7.5811     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -3.5966      1.00000
      3      -2.2398      1.00000
      4      -2.2008      1.00000
      5      -0.5849      1.00000
      6       0.2932      1.00000
      7       2.6649      0.25440
      8       3.0045     -0.00789
      9       5.3563     -0.00000
     10       5.9427     -0.00000
     11       6.3219     -0.00000
     12       7.5811     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -3.5966      1.00000
      3      -2.2398      1.00000
      4      -2.2008      1.00000
      5      -0.5849      1.00000
      6       0.2932      1.00000
      7       2.6649      0.25440
      8       3.0045     -0.00789
      9       5.3563     -0.00000
     10       5.9427     -0.00000
     11       6.3219     -0.00000
     12       7.5811     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9645      1.00000
      2      -5.5411      1.00000
      3      -3.5781      1.00000
      4      -0.6993      1.00000
      5       2.1175      1.00157
      6       3.0014     -0.00827
      7       3.3442     -0.00000
      8       4.4319     -0.00000
      9       4.4620     -0.00000
     10       5.8823     -0.00000
     11       6.5944     -0.00000
     12       6.7173     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9645      1.00000
      2      -5.5411      1.00000
      3      -3.5781      1.00000
      4      -0.6993      1.00000
      5       2.1175      1.00157
      6       3.0014     -0.00827
      7       3.3442     -0.00000
      8       4.4319     -0.00000
      9       4.4620     -0.00000
     10       5.8823     -0.00000
     11       6.5944     -0.00000
     12       6.7173     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9645      1.00000
      2      -5.5411      1.00000
      3      -3.5781      1.00000
      4      -0.6993      1.00000
      5       2.1175      1.00157
      6       3.0014     -0.00827
      7       3.3442     -0.00000
      8       4.4319     -0.00000
      9       4.4620     -0.00000
     10       5.8823     -0.00000
     11       6.5944     -0.00000
     12       6.7173     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3605      1.00000
      2      -2.9358      1.00000
      3      -1.0619      1.00000
      4      -1.0469      1.00000
      5       0.3601      1.00000
      6       1.7434      1.00000
      7       2.2394      1.01361
      8       2.5977      0.52477
      9       3.9043     -0.00000
     10       5.1549     -0.00000
     11       5.4040     -0.00000
     12       5.9555     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3605      1.00000
      2      -2.9358      1.00000
      3      -1.0619      1.00000
      4      -1.0469      1.00000
      5       0.3601      1.00000
      6       1.7434      1.00000
      7       2.2394      1.01361
      8       2.5977      0.52477
      9       3.9043     -0.00000
     10       5.1549     -0.00000
     11       5.4040     -0.00000
     12       5.9555     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3605      1.00000
      2      -2.9358      1.00000
      3      -1.0619      1.00000
      4      -1.0469      1.00000
      5       0.3601      1.00000
      6       1.7434      1.00000
      7       2.2394      1.01361
      8       2.5977      0.52476
      9       3.9043     -0.00000
     10       5.1549     -0.00000
     11       5.4040     -0.00000
     12       5.9555     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3605      1.00000
      2      -2.9358      1.00000
      3      -1.0619      1.00000
      4      -1.0469      1.00000
      5       0.3601      1.00000
      6       1.7434      1.00000
      7       2.2394      1.01361
      8       2.5977      0.52477
      9       3.9043     -0.00000
     10       5.1549     -0.00000
     11       5.4040     -0.00000
     12       5.9555     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3605      1.00000
      2      -2.9358      1.00000
      3      -1.0619      1.00000
      4      -1.0469      1.00000
      5       0.3601      1.00000
      6       1.7434      1.00000
      7       2.2394      1.01361
      8       2.5977      0.52477
      9       3.9043     -0.00000
     10       5.1549     -0.00000
     11       5.4040     -0.00000
     12       5.9555     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3605      1.00000
      2      -2.9358      1.00000
      3      -1.0619      1.00000
      4      -1.0469      1.00000
      5       0.3601      1.00000
      6       1.7434      1.00000
      7       2.2394      1.01361
      8       2.5977      0.52477
      9       3.9043     -0.00000
     10       5.1549     -0.00000
     11       5.4040     -0.00000
     12       5.9555     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4709      1.00000
      2      -1.3745      1.00000
      3      -1.3729      1.00000
      4      -0.0897      1.00000
      5      -0.0857      1.00000
      6      -0.0083      1.00000
      7       1.6125      1.00000
      8       1.6281      1.00000
      9       3.1102     -0.00100
     10       4.9108     -0.00000
     11       5.2946     -0.00000
     12       5.3059     -0.00000
 Fermi energy:         2.6036152250

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4119      1.00000
      2     -10.0136      1.00000
      3      -8.0671      1.00000
      4      -5.1936      1.00000
      5      -1.9150      1.00000
      6       2.0381      1.00024
      7       4.5198     -0.00000
      8       6.5193     -0.00000
      9       6.7295     -0.00000
     10      10.8458      0.00000
     11      10.8821      0.00000
     12      15.5098      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0419      1.00000
      2      -9.6416      1.00000
      3      -7.6922      1.00000
      4      -4.8091      1.00000
      5      -1.5364      1.00000
      6       2.4137      1.01915
      7       4.8371     -0.00000
      8       6.8269     -0.00000
      9       7.0290     -0.00000
     10      10.9080      0.00000
     11      11.1412      0.00000
     12      11.5604      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0419      1.00000
      2      -9.6416      1.00000
      3      -7.6922      1.00000
      4      -4.8091      1.00000
      5      -1.5364      1.00000
      6       2.4137      1.01915
      7       4.8371     -0.00000
      8       6.8269     -0.00000
      9       7.0290     -0.00000
     10      10.9080      0.00000
     11      11.1412      0.00000
     12      11.5604      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0419      1.00000
      2      -9.6416      1.00000
      3      -7.6922      1.00000
      4      -4.8091      1.00000
      5      -1.5364      1.00000
      6       2.4137      1.01915
      7       4.8371     -0.00000
      8       6.8269     -0.00000
      9       7.0290     -0.00000
     10      10.9080      0.00000
     11      11.1412      0.00000
     12      11.5604      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9317      1.00000
      2      -8.5251      1.00000
      3      -6.5677      1.00000
      4      -3.6616      1.00000
      5      -0.4134      1.00000
      6       3.4446     -0.00000
      7       5.6818     -0.00000
      8       6.6011     -0.00000
      9       7.7361     -0.00000
     10       7.8884     -0.00000
     11       8.1171      0.00000
     12       9.5430      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9317      1.00000
      2      -8.5251      1.00000
      3      -6.5677      1.00000
      4      -3.6616      1.00000
      5      -0.4134      1.00000
      6       3.4446     -0.00000
      7       5.6818     -0.00000
      8       6.6011     -0.00000
      9       7.7361     -0.00000
     10       7.8884     -0.00000
     11       8.1171      0.00000
     12       9.5430      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9317      1.00000
      2      -8.5251      1.00000
      3      -6.5677      1.00000
      4      -3.6616      1.00000
      5      -0.4134      1.00000
      6       3.4446     -0.00000
      7       5.6818     -0.00000
      8       6.6011     -0.00000
      9       7.7361     -0.00000
     10       7.8884     -0.00000
     11       8.1171      0.00000
     12       9.5430      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0785      1.00000
      2      -6.6609      1.00000
      3      -4.6947      1.00000
      4      -1.7863      1.00000
      5       1.2071      1.00000
      6       2.1477      1.00293
      7       3.4703     -0.00000
      8       5.2124     -0.00000
      9       5.4024     -0.00000
     10       7.3974     -0.00000
     11       7.8938     -0.00000
     12       9.2768      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0785      1.00000
      2      -6.6609      1.00000
      3      -4.6947      1.00000
      4      -1.7863      1.00000
      5       1.2071      1.00000
      6       2.1477      1.00293
      7       3.4703     -0.00000
      8       5.2124     -0.00000
      9       5.4024     -0.00000
     10       7.3974     -0.00000
     11       7.8938     -0.00000
     12       9.2772      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0785      1.00000
      2      -6.6609      1.00000
      3      -4.6947      1.00000
      4      -1.7863      1.00000
      5       1.2071      1.00000
      6       2.1477      1.00293
      7       3.4703     -0.00000
      8       5.2124     -0.00000
      9       5.4024     -0.00000
     10       7.3974     -0.00000
     11       7.8938     -0.00000
     12       9.2933      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4759      1.00000
      2      -4.0506      1.00000
      3      -2.1580      1.00000
      4      -2.1322      1.00000
      5      -0.7232      1.00000
      6       0.8937      1.00000
      7       1.6267      1.00000
      8       4.0350     -0.00000
      9       4.2768     -0.00000
     10       7.0535     -0.00000
     11       7.5370     -0.00000
     12       9.7390      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4759      1.00000
      2      -4.0506      1.00000
      3      -2.1580      1.00000
      4      -2.1322      1.00000
      5      -0.7232      1.00000
      6       0.8937      1.00000
      7       1.6267      1.00000
      8       4.0350     -0.00000
      9       4.2768     -0.00000
     10       7.0535     -0.00000
     11       7.5370     -0.00000
     12       9.7390      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4759      1.00000
      2      -4.0506      1.00000
      3      -2.1580      1.00000
      4      -2.1322      1.00000
      5      -0.7232      1.00000
      6       0.8937      1.00000
      7       1.6267      1.00000
      8       4.0350     -0.00000
      9       4.2768     -0.00000
     10       7.0535     -0.00000
     11       7.5370     -0.00000
     12       9.7390      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3019      1.00000
      2      -8.8975      1.00000
      3      -6.9426      1.00000
      4      -4.0433      1.00000
      5      -0.7850      1.00000
      6       3.1234     -0.00074
      7       5.4510     -0.00000
      8       7.3962     -0.00000
      9       7.5546     -0.00000
     10       9.2663      0.00000
     11       9.2678      0.00000
     12      10.2734      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3019      1.00000
      2      -8.8975      1.00000
      3      -6.9426      1.00000
      4      -4.0433      1.00000
      5      -0.7850      1.00000
      6       3.1234     -0.00074
      7       5.4510     -0.00000
      8       7.3962     -0.00000
      9       7.5546     -0.00000
     10       9.2663      0.00000
     11       9.2678      0.00000
     12      10.2735      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3019      1.00000
      2      -8.8975      1.00000
      3      -6.9426      1.00000
      4      -4.0433      1.00000
      5      -0.7850      1.00000
      6       3.1234     -0.00074
      7       5.4510     -0.00000
      8       7.3961     -0.00000
      9       7.5546     -0.00000
     10       9.2663      0.00000
     11       9.2678      0.00000
     12      10.2742      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8205      1.00000
      2      -7.4073      1.00000
      3      -5.4439      1.00000
      4      -2.5271      1.00000
      5       0.6754      1.00000
      6       4.0085     -0.00000
      7       4.9045     -0.00000
      8       5.9006     -0.00000
      9       6.6997     -0.00000
     10       7.4712     -0.00000
     11       7.6062     -0.00000
     12       8.7657      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8205      1.00000
      2      -7.4073      1.00000
      3      -5.4439      1.00000
      4      -2.5271      1.00000
      5       0.6754      1.00000
      6       4.0085     -0.00000
      7       4.9045     -0.00000
      8       5.9006     -0.00000
      9       6.6997     -0.00000
     10       7.4712     -0.00000
     11       7.6062     -0.00000
     12       8.7657      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8205      1.00000
      2      -7.4073      1.00000
      3      -5.4439      1.00000
      4      -2.5271      1.00000
      5       0.6754      1.00000
      6       4.0085     -0.00000
      7       4.9045     -0.00000
      8       5.9006     -0.00000
      9       6.6997     -0.00000
     10       7.4712     -0.00000
     11       7.6062     -0.00000
     12       8.7657      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8205      1.00000
      2      -7.4073      1.00000
      3      -5.4439      1.00000
      4      -2.5271      1.00000
      5       0.6754      1.00000
      6       4.0085     -0.00000
      7       4.9045     -0.00000
      8       5.9006     -0.00000
      9       6.6997     -0.00000
     10       7.4712     -0.00000
     11       7.6062     -0.00000
     12       8.7657      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8205      1.00000
      2      -7.4073      1.00000
      3      -5.4439      1.00000
      4      -2.5271      1.00000
      5       0.6754      1.00000
      6       4.0085     -0.00000
      7       4.9045     -0.00000
      8       5.9006     -0.00000
      9       6.6997     -0.00000
     10       7.4712     -0.00000
     11       7.6062     -0.00000
     12       8.7657      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8205      1.00000
      2      -7.4073      1.00000
      3      -5.4439      1.00000
      4      -2.5271      1.00000
      5       0.6754      1.00000
      6       4.0085     -0.00000
      7       4.9045     -0.00000
      8       5.9006     -0.00000
      9       6.6997     -0.00000
     10       7.4712     -0.00000
     11       7.6062     -0.00000
     12       8.7657      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.1679      1.00000
      3      -3.2084      1.00000
      4      -0.4959      1.00000
      5       0.2024      1.00000
      6       1.6483      1.00000
      7       3.0299     -0.00512
      8       3.5774     -0.00000
      9       5.8310     -0.00000
     10       6.4468     -0.00000
     11       6.9455     -0.00000
     12       8.0624     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.1679      1.00000
      3      -3.2084      1.00000
      4      -0.4959      1.00000
      5       0.2024      1.00000
      6       1.6483      1.00000
      7       3.0299     -0.00512
      8       3.5774     -0.00000
      9       5.8310     -0.00000
     10       6.4468     -0.00000
     11       6.9455     -0.00000
     12       8.0624     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.1679      1.00000
      3      -3.2084      1.00000
      4      -0.4959      1.00000
      5       0.2024      1.00000
      6       1.6483      1.00000
      7       3.0299     -0.00512
      8       3.5774     -0.00000
      9       5.8310     -0.00000
     10       6.4468     -0.00000
     11       6.9455     -0.00000
     12       8.0624     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.1679      1.00000
      3      -3.2084      1.00000
      4      -0.4959      1.00000
      5       0.2024      1.00000
      6       1.6483      1.00000
      7       3.0299     -0.00512
      8       3.5774     -0.00000
      9       5.8310     -0.00000
     10       6.4468     -0.00000
     11       6.9455     -0.00000
     12       8.0624     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.1679      1.00000
      3      -3.2084      1.00000
      4      -0.4959      1.00000
      5       0.2024      1.00000
      6       1.6483      1.00000
      7       3.0299     -0.00512
      8       3.5774     -0.00000
      9       5.8310     -0.00000
     10       6.4468     -0.00000
     11       6.9455     -0.00000
     12       8.0624     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.1679      1.00000
      3      -3.2084      1.00000
      4      -0.4959      1.00000
      5       0.2024      1.00000
      6       1.6483      1.00000
      7       3.0299     -0.00512
      8       3.5774     -0.00000
      9       5.8310     -0.00000
     10       6.4468     -0.00000
     11       6.9455     -0.00000
     12       8.0624     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6363      1.00000
      2      -3.5970      1.00000
      3      -2.2405      1.00000
      4      -2.2011      1.00000
      5      -0.5854      1.00000
      6       0.2925      1.00000
      7       2.6636      0.25885
      8       3.0041     -0.00793
      9       5.3556     -0.00000
     10       5.9424     -0.00000
     11       6.3215     -0.00000
     12       7.5807     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6363      1.00000
      2      -3.5970      1.00000
      3      -2.2405      1.00000
      4      -2.2011      1.00000
      5      -0.5854      1.00000
      6       0.2925      1.00000
      7       2.6636      0.25885
      8       3.0041     -0.00793
      9       5.3556     -0.00000
     10       5.9424     -0.00000
     11       6.3215     -0.00000
     12       7.5807     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6363      1.00000
      2      -3.5970      1.00000
      3      -2.2405      1.00000
      4      -2.2011      1.00000
      5      -0.5854      1.00000
      6       0.2925      1.00000
      7       2.6636      0.25885
      8       3.0041     -0.00793
      9       5.3556     -0.00000
     10       5.9424     -0.00000
     11       6.3215     -0.00000
     12       7.5807     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9650      1.00000
      2      -5.5416      1.00000
      3      -3.5787      1.00000
      4      -0.7000      1.00000
      5       2.1169      1.00155
      6       3.0010     -0.00832
      7       3.3438     -0.00000
      8       4.4313     -0.00000
      9       4.4616     -0.00000
     10       5.8818     -0.00000
     11       6.5940     -0.00000
     12       6.7169     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9650      1.00000
      2      -5.5416      1.00000
      3      -3.5787      1.00000
      4      -0.7000      1.00000
      5       2.1169      1.00155
      6       3.0010     -0.00832
      7       3.3438     -0.00000
      8       4.4313     -0.00000
      9       4.4616     -0.00000
     10       5.8818     -0.00000
     11       6.5940     -0.00000
     12       6.7169     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9650      1.00000
      2      -5.5416      1.00000
      3      -3.5787      1.00000
      4      -0.7000      1.00000
      5       2.1169      1.00155
      6       3.0010     -0.00832
      7       3.3438     -0.00000
      8       4.4313     -0.00000
      9       4.4616     -0.00000
     10       5.8818     -0.00000
     11       6.5940     -0.00000
     12       6.7169     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3611      1.00000
      2      -2.9363      1.00000
      3      -1.0625      1.00000
      4      -1.0474      1.00000
      5       0.3595      1.00000
      6       1.7429      1.00000
      7       2.2389      1.01352
      8       2.5967      0.52868
      9       3.9039     -0.00000
     10       5.1543     -0.00000
     11       5.4035     -0.00000
     12       5.9548     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3611      1.00000
      2      -2.9363      1.00000
      3      -1.0625      1.00000
      4      -1.0474      1.00000
      5       0.3595      1.00000
      6       1.7429      1.00000
      7       2.2389      1.01352
      8       2.5967      0.52869
      9       3.9039     -0.00000
     10       5.1543     -0.00000
     11       5.4035     -0.00000
     12       5.9548     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3611      1.00000
      2      -2.9363      1.00000
      3      -1.0625      1.00000
      4      -1.0474      1.00000
      5       0.3595      1.00000
      6       1.7429      1.00000
      7       2.2389      1.01352
      8       2.5967      0.52869
      9       3.9039     -0.00000
     10       5.1543     -0.00000
     11       5.4035     -0.00000
     12       5.9548     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3611      1.00000
      2      -2.9363      1.00000
      3      -1.0625      1.00000
      4      -1.0474      1.00000
      5       0.3595      1.00000
      6       1.7429      1.00000
      7       2.2389      1.01352
      8       2.5967      0.52868
      9       3.9039     -0.00000
     10       5.1543     -0.00000
     11       5.4035     -0.00000
     12       5.9548     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3611      1.00000
      2      -2.9363      1.00000
      3      -1.0625      1.00000
      4      -1.0474      1.00000
      5       0.3595      1.00000
      6       1.7429      1.00000
      7       2.2389      1.01352
      8       2.5967      0.52869
      9       3.9039     -0.00000
     10       5.1543     -0.00000
     11       5.4035     -0.00000
     12       5.9548     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3611      1.00000
      2      -2.9363      1.00000
      3      -1.0625      1.00000
      4      -1.0474      1.00000
      5       0.3595      1.00000
      6       1.7429      1.00000
      7       2.2389      1.01352
      8       2.5967      0.52869
      9       3.9039     -0.00000
     10       5.1543     -0.00000
     11       5.4035     -0.00000
     12       5.9548     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4716      1.00000
      2      -1.3750      1.00000
      3      -1.3733      1.00000
      4      -0.0903      1.00000
      5      -0.0862      1.00000
      6      -0.0092      1.00000
      7       1.6121      1.00000
      8       1.6277      1.00000
      9       3.1095     -0.00101
     10       4.9095     -0.00000
     11       5.2941     -0.00000
     12       5.3054     -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
  8.086  13.805   0.000  -0.002  -0.000   0.000  -0.007   0.000
 13.805  23.561   0.000  -0.004  -0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.805  23.561   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.544 -61.716  -0.000  -0.003  -0.000   0.000  -0.035   0.000
-61.716  32.966   0.000  -0.007   0.000  -0.000   0.020  -0.000
 -0.000   0.000   2.124   0.000  -0.000  -0.329  -0.000   0.000
 -0.003  -0.007   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.124   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.035   0.020  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.013   0.007  -0.000   0.001  -0.000   0.000  -0.000   0.000
  0.007  -0.004   0.000  -0.001   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.5255: real time     80.0984
    FORNL :  cpu time      0.3276: real time      0.3324
    FORCOR:  cpu time      1.8777: real time      1.8885
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.764E-06 -.314E-06 0.157E+03   0.478E-13 0.282E-13 -.156E+03   0.854E-06 0.240E-06 -.131E+01
   -.788E-06 0.109E-05 0.538E+02   -.155E-12 -.918E-13 -.535E+02   0.801E-06 -.703E-06 -.315E+00
   -.268E-05 -.371E-05 -.537E+02   0.148E-12 0.925E-13 0.534E+02   0.297E-05 0.419E-05 0.281E+00
   -.124E-06 0.128E-06 -.157E+03   -.400E-13 -.240E-13 0.156E+03   0.401E-06 0.207E-06 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.521E-05 -.336E-05 0.190E-03   0.721E-15 0.484E-14 0.000E+00   0.503E-05 0.394E-05 0.720E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.030320
      1.42873      0.82488      2.35436        -0.000000      0.000000     -0.004106
      2.85746      1.64976      4.62376         0.000000      0.000000     -0.008583
      0.00000      0.00000      6.97155        -0.000000     -0.000000     -0.017630
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.007920


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88485037 eV

  energy  without entropy=      -10.87869646  energy(sigma->0) =      -10.88279906
 
 d Force = 0.1312497E-04[ 0.123E-04, 0.139E-04]  d Energy = 0.1201253E-04 0.111E-05
 d Force =-0.1006679E+00[-0.101E+00,-0.101E+00]  d Ewald  =-0.1006679E+00 0.267E-10


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


    POTLOK:  cpu time      1.8807: real time      1.8917


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.194E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.6695
 eigenvalue spectrum of G is  0.7835  6.5555


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


    WAVPRE:  cpu time      1.1163: real time      1.1719
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0270: real time      0.0272
    POTLOK:  cpu time      1.8795: real time      1.8909
    EDDIAG:  cpu time     96.8763: real time     97.6718
    CHARGE:  cpu time      0.1312: real time      0.1325
 writing wavefunctions
     LOOP+:  cpu time    874.9990: real time    882.5644


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


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2381: real time      1.2434
    TRIAL :  cpu time     97.0348: real time     97.8372
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1316: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.0538: real time     99.8689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6814391E-03  (-0.3813032E-03)
 number of electron      12.0000000 magnetization      -0.0009855
 augmentation part       -0.0003754 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.21890430
  -exchange      EXHF   =        26.53546319
  -V(xc)+E(xc)   XCENC  =       -66.87300343
  PAW double counting   =     80441.12718122   -80360.36231984
  entropy T*S    EENTRO =        -0.00620801
  eigenvalues    EBANDS =       -35.28339900
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88417202 eV

  energy without entropy =      -10.87796401  energy(sigma->0) =      -10.88210268
  exchange ACFDT corr.  =        -0.00762639  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2372: real time      1.2430
    TRIAL :  cpu time     97.1691: real time     97.9797
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1827: real time    100.0059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3040608E-03  (-0.2755899E-03)
 number of electron      12.0000000 magnetization      -0.0009953
 augmentation part       -0.0003686 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.43227716
  -exchange      EXHF   =        26.53716025
  -V(xc)+E(xc)   XCENC  =       -66.87241461
  PAW double counting   =     80446.43215907   -80365.66734341
  entropy T*S    EENTRO =        -0.00621271
  eigenvalues    EBANDS =       -35.07256858
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88447608 eV

  energy without entropy =      -10.87826337  energy(sigma->0) =      -10.88240517
  exchange ACFDT corr.  =        -0.00761190  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2361: real time      1.2419
    TRIAL :  cpu time     97.0676: real time     97.8696
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1313: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.0798: real time     99.8945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2091579E-03  (-0.1532537E-03)
 number of electron      12.0000000 magnetization      -0.0010078
 augmentation part       -0.0003613 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.58840174
  -exchange      EXHF   =        26.53862525
  -V(xc)+E(xc)   XCENC  =       -66.87189960
  PAW double counting   =     80451.52663193   -80370.76181518
  entropy T*S    EENTRO =        -0.00621928
  eigenvalues    EBANDS =       -34.91862956
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88468523 eV

  energy without entropy =      -10.87846595  energy(sigma->0) =      -10.88261214
  exchange ACFDT corr.  =        -0.00760225  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2384: real time      1.2436
    TRIAL :  cpu time     97.0027: real time     97.7942
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.0185: real time     99.8221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1210402E-03  (-0.9312593E-04)
 number of electron      12.0000000 magnetization      -0.0010217
 augmentation part       -0.0003546 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.60287139
  -exchange      EXHF   =        26.53914355
  -V(xc)+E(xc)   XCENC  =       -66.87171746
  PAW double counting   =     80453.46596100   -80372.70113177
  entropy T*S    EENTRO =        -0.00622434
  eigenvalues    EBANDS =       -34.90498728
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88480627 eV

  energy without entropy =      -10.87858193  energy(sigma->0) =      -10.88273149
  exchange ACFDT corr.  =        -0.00760299  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2382: real time      1.2435
    TRIAL :  cpu time     97.1029: real time     97.8905
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1186: real time     99.9183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7336763E-04  (-0.5227619E-04)
 number of electron      12.0000000 magnetization      -0.0010365
 augmentation part       -0.0003493 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.54324287
  -exchange      EXHF   =        26.53900003
  -V(xc)+E(xc)   XCENC  =       -66.87176671
  PAW double counting   =     80453.13715393   -80372.37223065
  entropy T*S    EENTRO =        -0.00622580
  eigenvalues    EBANDS =       -34.96458540
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88487964 eV

  energy without entropy =      -10.87865384  energy(sigma->0) =      -10.88280438
  exchange ACFDT corr.  =        -0.00760796  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2374: real time      1.2427
    TRIAL :  cpu time     96.8769: real time     97.6755
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     98.8908: real time     99.7014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4185282E-04  (-0.3277545E-04)
 number of electron      12.0000000 magnetization      -0.0010515
 augmentation part       -0.0003456 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.49958016
  -exchange      EXHF   =        26.53873099
  -V(xc)+E(xc)   XCENC  =       -66.87186037
  PAW double counting   =     80452.39260847   -80371.62766688
  entropy T*S    EENTRO =        -0.00622467
  eigenvalues    EBANDS =       -35.00794413
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88492150 eV

  energy without entropy =      -10.87869682  energy(sigma->0) =      -10.88284660
  exchange ACFDT corr.  =        -0.00761014  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2367: real time      1.2421
    TRIAL :  cpu time     97.0558: real time     97.8553
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.0691: real time     99.8809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2675805E-04  (-0.1960474E-04)
 number of electron      12.0000000 magnetization      -0.0010667
 augmentation part       -0.0003435 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.49860585
  -exchange      EXHF   =        26.53859888
  -V(xc)+E(xc)   XCENC  =       -66.87190569
  PAW double counting   =     80451.77298437   -80371.00800403
  entropy T*S    EENTRO =        -0.00622343
  eigenvalues    EBANDS =       -35.00880762
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88494825 eV

  energy without entropy =      -10.87872482  energy(sigma->0) =      -10.88287378
  exchange ACFDT corr.  =        -0.00760839  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2377: real time      1.2431
    TRIAL :  cpu time     97.2175: real time     98.0169
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.2326: real time    100.0441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1575747E-04  (-0.1121005E-04)
 number of electron      12.0000000 magnetization      -0.0010824
 augmentation part       -0.0003423 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.51445091
  -exchange      EXHF   =        26.53857615
  -V(xc)+E(xc)   XCENC  =       -66.87191405
  PAW double counting   =     80450.92516015   -80370.16014599
  entropy T*S    EENTRO =        -0.00622358
  eigenvalues    EBANDS =       -34.99298230
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88496401 eV

  energy without entropy =      -10.87874043  energy(sigma->0) =      -10.88288948
  exchange ACFDT corr.  =        -0.00760582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2367: real time      1.2421
    TRIAL :  cpu time     97.0632: real time     97.8621
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.7588: real time     97.5257
    CHARGE:  cpu time      0.1317: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    195.8357: real time    197.4137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9566967E-05  (-0.7755088E-05)
 number of electron      12.0000000 magnetization      -0.0010984
 augmentation part       -0.0003417 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.28758321
  -Hartree energ DENC   =      -517.52094553
  -exchange      EXHF   =        26.53855485
  -V(xc)+E(xc)   XCENC  =       -66.87191655
  PAW double counting   =     80449.77707060   -80369.01206775
  entropy T*S    EENTRO =        -0.00622497
  eigenvalues    EBANDS =       -34.98647980
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88497358 eV

  energy without entropy =      -10.87874860  energy(sigma->0) =      -10.88289859
  exchange ACFDT corr.  =        -0.00760496  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8737


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4827       2 -70.3757       3 -70.3743       4 -70.4773
 
 
 
 E-fermi :   2.6031     XC(G=0):  -4.7703     alpha+bet : -8.1680

 Fermi energy:         2.6031036672

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4160      1.00000
      2     -10.0188      1.00000
      3      -8.0670      1.00000
      4      -5.1882      1.00000
      5      -1.9129      1.00000
      6       2.0464      1.00029
      7       4.5226     -0.00000
      8       6.5201     -0.00000
      9       6.7324     -0.00000
     10      10.8492      0.00000
     11      10.8817      0.00000
     12      15.4702      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0460      1.00000
      2      -9.6468      1.00000
      3      -7.6921      1.00000
      4      -4.8037      1.00000
      5      -1.5343      1.00000
      6       2.4217      1.01340
      7       4.8398     -0.00000
      8       6.8276     -0.00000
      9       7.0318     -0.00000
     10      10.9078      0.00000
     11      11.1414      0.00000
     12      11.5594      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0460      1.00000
      2      -9.6468      1.00000
      3      -7.6921      1.00000
      4      -4.8037      1.00000
      5      -1.5343      1.00000
      6       2.4217      1.01340
      7       4.8398     -0.00000
      8       6.8276     -0.00000
      9       7.0318     -0.00000
     10      10.9078      0.00000
     11      11.1414      0.00000
     12      11.5594      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0460      1.00000
      2      -9.6468      1.00000
      3      -7.6921      1.00000
      4      -4.8037      1.00000
      5      -1.5343      1.00000
      6       2.4217      1.01340
      7       4.8398     -0.00000
      8       6.8276     -0.00000
      9       7.0318     -0.00000
     10      10.9078      0.00000
     11      11.1414      0.00000
     12      11.5594      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9359      1.00000
      2      -8.5304      1.00000
      3      -6.5676      1.00000
      4      -3.6562      1.00000
      5      -0.4114      1.00000
      6       3.4516     -0.00000
      7       5.6836     -0.00000
      8       6.5979     -0.00000
      9       7.7354     -0.00000
     10       7.8862     -0.00000
     11       8.1185      0.00000
     12       9.5429      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9359      1.00000
      2      -8.5304      1.00000
      3      -6.5676      1.00000
      4      -3.6562      1.00000
      5      -0.4114      1.00000
      6       3.4516     -0.00000
      7       5.6836     -0.00000
      8       6.5979     -0.00000
      9       7.7354     -0.00000
     10       7.8862     -0.00000
     11       8.1185      0.00000
     12       9.5429      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9359      1.00000
      2      -8.5304      1.00000
      3      -6.5676      1.00000
      4      -3.6562      1.00000
      5      -0.4114      1.00000
      6       3.4516     -0.00000
      7       5.6836     -0.00000
      8       6.5979     -0.00000
      9       7.7354     -0.00000
     10       7.8862     -0.00000
     11       8.1185      0.00000
     12       9.5429      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0828      1.00000
      2      -6.6663      1.00000
      3      -4.6947      1.00000
      4      -1.7809      1.00000
      5       1.2073      1.00000
      6       2.1450      1.00270
      7       3.4654     -0.00000
      8       5.2136     -0.00000
      9       5.4080     -0.00000
     10       7.3997     -0.00000
     11       7.8988     -0.00000
     12       9.3809      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0828      1.00000
      2      -6.6663      1.00000
      3      -4.6947      1.00000
      4      -1.7809      1.00000
      5       1.2073      1.00000
      6       2.1450      1.00270
      7       3.4654     -0.00000
      8       5.2136     -0.00000
      9       5.4080     -0.00000
     10       7.3997     -0.00000
     11       7.8988     -0.00000
     12       9.2958      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0828      1.00000
      2      -6.6663      1.00000
      3      -4.6947      1.00000
      4      -1.7809      1.00000
      5       1.2073      1.00000
      6       2.1450      1.00271
      7       3.4654     -0.00000
      8       5.2136     -0.00000
      9       5.4080     -0.00000
     10       7.3997     -0.00000
     11       7.8988     -0.00000
     12       9.6711      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4802      1.00000
      2      -4.0561      1.00000
      3      -2.1608      1.00000
      4      -2.1344      1.00000
      5      -0.7278      1.00000
      6       0.8969      1.00000
      7       1.6289      1.00000
      8       4.0373     -0.00000
      9       4.2821     -0.00000
     10       7.0562     -0.00000
     11       7.5431     -0.00000
     12       9.7346      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4802      1.00000
      2      -4.0561      1.00000
      3      -2.1608      1.00000
      4      -2.1344      1.00000
      5      -0.7278      1.00000
      6       0.8969      1.00000
      7       1.6289      1.00000
      8       4.0373     -0.00000
      9       4.2821     -0.00000
     10       7.0562     -0.00000
     11       7.5431     -0.00000
     12       9.7346      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4802      1.00000
      2      -4.0561      1.00000
      3      -2.1608      1.00000
      4      -2.1344      1.00000
      5      -0.7278      1.00000
      6       0.8969      1.00000
      7       1.6289      1.00000
      8       4.0373     -0.00000
      9       4.2821     -0.00000
     10       7.0562     -0.00000
     11       7.5431     -0.00000
     12       9.7346      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3060      1.00000
      2      -8.9027      1.00000
      3      -6.9425      1.00000
      4      -4.0379      1.00000
      5      -0.7830      1.00000
      6       3.1308     -0.00062
      7       5.4535     -0.00000
      8       7.3965     -0.00000
      9       7.5563     -0.00000
     10       9.2613      0.00000
     11       9.2665      0.00000
     12      10.2682      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3060      1.00000
      2      -8.9027      1.00000
      3      -6.9425      1.00000
      4      -4.0379      1.00000
      5      -0.7830      1.00000
      6       3.1308     -0.00062
      7       5.4535     -0.00000
      8       7.3965     -0.00000
      9       7.5563     -0.00000
     10       9.2613      0.00000
     11       9.2665      0.00000
     12      10.2688      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3060      1.00000
      2      -8.9027      1.00000
      3      -6.9425      1.00000
      4      -4.0379      1.00000
      5      -0.7830      1.00000
      6       3.1308     -0.00062
      7       5.4535     -0.00000
      8       7.3965     -0.00000
      9       7.5563     -0.00000
     10       9.2613      0.00000
     11       9.2665      0.00000
     12      10.2682      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8247      1.00000
      2      -7.4127      1.00000
      3      -5.4439      1.00000
      4      -2.5216      1.00000
      5       0.6772      1.00000
      6       4.0091     -0.00000
      7       4.9054     -0.00000
      8       5.8964     -0.00000
      9       6.7016     -0.00000
     10       7.4687     -0.00000
     11       7.6041     -0.00000
     12       8.7632      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8247      1.00000
      2      -7.4127      1.00000
      3      -5.4439      1.00000
      4      -2.5216      1.00000
      5       0.6772      1.00000
      6       4.0091     -0.00000
      7       4.9054     -0.00000
      8       5.8964     -0.00000
      9       6.7016     -0.00000
     10       7.4687     -0.00000
     11       7.6041     -0.00000
     12       8.7632      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8247      1.00000
      2      -7.4127      1.00000
      3      -5.4439      1.00000
      4      -2.5216      1.00000
      5       0.6772      1.00000
      6       4.0091     -0.00000
      7       4.9054     -0.00000
      8       5.8964     -0.00000
      9       6.7016     -0.00000
     10       7.4687     -0.00000
     11       7.6041     -0.00000
     12       8.7632      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8247      1.00000
      2      -7.4127      1.00000
      3      -5.4439      1.00000
      4      -2.5216      1.00000
      5       0.6772      1.00000
      6       4.0091     -0.00000
      7       4.9054     -0.00000
      8       5.8964     -0.00000
      9       6.7016     -0.00000
     10       7.4687     -0.00000
     11       7.6041     -0.00000
     12       8.7632      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8247      1.00000
      2      -7.4127      1.00000
      3      -5.4439      1.00000
      4      -2.5216      1.00000
      5       0.6772      1.00000
      6       4.0091     -0.00000
      7       4.9054     -0.00000
      8       5.8964     -0.00000
      9       6.7016     -0.00000
     10       7.4687     -0.00000
     11       7.6041     -0.00000
     12       8.7632      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8247      1.00000
      2      -7.4127      1.00000
      3      -5.4439      1.00000
      4      -2.5216      1.00000
      5       0.6772      1.00000
      6       4.0091     -0.00000
      7       4.9054     -0.00000
      8       5.8964     -0.00000
      9       6.7016     -0.00000
     10       7.4687     -0.00000
     11       7.6041     -0.00000
     12       8.7632      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5970      1.00000
      2      -5.1733      1.00000
      3      -3.2086      1.00000
      4      -0.4930      1.00000
      5       0.1998      1.00000
      6       1.6440      1.00000
      7       3.0312     -0.00500
      8       3.5776     -0.00000
      9       5.8320     -0.00000
     10       6.4503     -0.00000
     11       6.9469     -0.00000
     12       8.0601     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5970      1.00000
      2      -5.1733      1.00000
      3      -3.2086      1.00000
      4      -0.4930      1.00000
      5       0.1998      1.00000
      6       1.6440      1.00000
      7       3.0312     -0.00500
      8       3.5776     -0.00000
      9       5.8320     -0.00000
     10       6.4503     -0.00000
     11       6.9469     -0.00000
     12       8.0601     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5970      1.00000
      2      -5.1733      1.00000
      3      -3.2086      1.00000
      4      -0.4930      1.00000
      5       0.1998      1.00000
      6       1.6440      1.00000
      7       3.0312     -0.00500
      8       3.5776     -0.00000
      9       5.8320     -0.00000
     10       6.4503     -0.00000
     11       6.9469     -0.00000
     12       8.0600     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5970      1.00000
      2      -5.1733      1.00000
      3      -3.2086      1.00000
      4      -0.4930      1.00000
      5       0.1998      1.00000
      6       1.6440      1.00000
      7       3.0312     -0.00500
      8       3.5776     -0.00000
      9       5.8320     -0.00000
     10       6.4503     -0.00000
     11       6.9469     -0.00000
     12       8.0600     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5970      1.00000
      2      -5.1733      1.00000
      3      -3.2086      1.00000
      4      -0.4930      1.00000
      5       0.1998      1.00000
      6       1.6440      1.00000
      7       3.0312     -0.00500
      8       3.5776     -0.00000
      9       5.8320     -0.00000
     10       6.4503     -0.00000
     11       6.9469     -0.00000
     12       8.0601     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5970      1.00000
      2      -5.1733      1.00000
      3      -3.2086      1.00000
      4      -0.4930      1.00000
      5       0.1998      1.00000
      6       1.6440      1.00000
      7       3.0312     -0.00500
      8       3.5776     -0.00000
      9       5.8320     -0.00000
     10       6.4503     -0.00000
     11       6.9469     -0.00000
     12       8.0601     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.6015      1.00000
      3      -2.2459      1.00000
      4      -2.2069      1.00000
      5      -0.5865      1.00000
      6       0.2933      1.00000
      7       2.6693      0.23874
      8       3.0094     -0.00738
      9       5.3556     -0.00000
     10       5.9446     -0.00000
     11       6.3188     -0.00000
     12       7.5763     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.6015      1.00000
      3      -2.2459      1.00000
      4      -2.2069      1.00000
      5      -0.5865      1.00000
      6       0.2933      1.00000
      7       2.6693      0.23874
      8       3.0094     -0.00738
      9       5.3556     -0.00000
     10       5.9446     -0.00000
     11       6.3188     -0.00000
     12       7.5763     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6408      1.00000
      2      -3.6015      1.00000
      3      -2.2459      1.00000
      4      -2.2069      1.00000
      5      -0.5865      1.00000
      6       0.2933      1.00000
      7       2.6693      0.23874
      8       3.0094     -0.00738
      9       5.3556     -0.00000
     10       5.9446     -0.00000
     11       6.3188     -0.00000
     12       7.5763     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9694      1.00000
      2      -5.5470      1.00000
      3      -3.5788      1.00000
      4      -0.6948      1.00000
      5       2.1162      1.00150
      6       2.9968     -0.00914
      7       3.3412     -0.00000
      8       4.4259     -0.00000
      9       4.4570     -0.00000
     10       5.8812     -0.00000
     11       6.6011     -0.00000
     12       6.7175     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9694      1.00000
      2      -5.5470      1.00000
      3      -3.5788      1.00000
      4      -0.6948      1.00000
      5       2.1162      1.00150
      6       2.9968     -0.00914
      7       3.3412     -0.00000
      8       4.4259     -0.00000
      9       4.4570     -0.00000
     10       5.8812     -0.00000
     11       6.6011     -0.00000
     12       6.7175     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9694      1.00000
      2      -5.5470      1.00000
      3      -3.5788      1.00000
      4      -0.6948      1.00000
      5       2.1162      1.00150
      6       2.9968     -0.00914
      7       3.3412     -0.00000
      8       4.4259     -0.00000
      9       4.4570     -0.00000
     10       5.8812     -0.00000
     11       6.6011     -0.00000
     12       6.7175     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3656      1.00000
      2      -2.9419      1.00000
      3      -1.0636      1.00000
      4      -1.0519      1.00000
      5       0.3548      1.00000
      6       1.7440      1.00000
      7       2.2362      1.01297
      8       2.5958      0.53553
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4064     -0.00000
     12       5.9569     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3656      1.00000
      2      -2.9419      1.00000
      3      -1.0636      1.00000
      4      -1.0519      1.00000
      5       0.3548      1.00000
      6       1.7440      1.00000
      7       2.2362      1.01297
      8       2.5958      0.53553
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4064     -0.00000
     12       5.9569     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3656      1.00000
      2      -2.9419      1.00000
      3      -1.0636      1.00000
      4      -1.0519      1.00000
      5       0.3548      1.00000
      6       1.7440      1.00000
      7       2.2362      1.01297
      8       2.5958      0.53553
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4064     -0.00000
     12       5.9569     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3656      1.00000
      2      -2.9419      1.00000
      3      -1.0636      1.00000
      4      -1.0519      1.00000
      5       0.3548      1.00000
      6       1.7440      1.00000
      7       2.2362      1.01297
      8       2.5958      0.53553
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4064     -0.00000
     12       5.9569     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3656      1.00000
      2      -2.9419      1.00000
      3      -1.0636      1.00000
      4      -1.0519      1.00000
      5       0.3548      1.00000
      6       1.7440      1.00000
      7       2.2362      1.01297
      8       2.5958      0.53553
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4064     -0.00000
     12       5.9569     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3656      1.00000
      2      -2.9419      1.00000
      3      -1.0636      1.00000
      4      -1.0519      1.00000
      5       0.3548      1.00000
      6       1.7440      1.00000
      7       2.2362      1.01297
      8       2.5958      0.53553
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4064     -0.00000
     12       5.9569     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4765      1.00000
      2      -1.3791      1.00000
      3      -1.3785      1.00000
      4      -0.0984      1.00000
      5      -0.0901      1.00000
      6      -0.0147      1.00000
      7       1.6178      1.00000
      8       1.6199      1.00000
      9       3.1109     -0.00099
     10       4.9141     -0.00000
     11       5.3023     -0.00000
     12       5.3088     -0.00000
 Fermi energy:         2.6031036672

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4165      1.00000
      2     -10.0192      1.00000
      3      -8.0676      1.00000
      4      -5.1889      1.00000
      5      -1.9133      1.00000
      6       2.0460      1.00029
      7       4.5225     -0.00000
      8       6.5199     -0.00000
      9       6.7322     -0.00000
     10      10.8490      0.00000
     11      10.8815      0.00000
     12      15.5060      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0465      1.00000
      2      -9.6473      1.00000
      3      -7.6927      1.00000
      4      -4.8044      1.00000
      5      -1.5348      1.00000
      6       2.4213      1.01371
      7       4.8396     -0.00000
      8       6.8274     -0.00000
      9       7.0316     -0.00000
     10      10.9075      0.00000
     11      11.1412      0.00000
     12      11.5591      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0465      1.00000
      2      -9.6473      1.00000
      3      -7.6927      1.00000
      4      -4.8044      1.00000
      5      -1.5348      1.00000
      6       2.4213      1.01371
      7       4.8396     -0.00000
      8       6.8274     -0.00000
      9       7.0316     -0.00000
     10      10.9075      0.00000
     11      11.1412      0.00000
     12      11.5591      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0465      1.00000
      2      -9.6473      1.00000
      3      -7.6927      1.00000
      4      -4.8044      1.00000
      5      -1.5348      1.00000
      6       2.4213      1.01371
      7       4.8396     -0.00000
      8       6.8274     -0.00000
      9       7.0316     -0.00000
     10      10.9075      0.00000
     11      11.1412      0.00000
     12      11.5591      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9364      1.00000
      2      -8.5309      1.00000
      3      -6.5683      1.00000
      4      -3.6570      1.00000
      5      -0.4119      1.00000
      6       3.4512     -0.00000
      7       5.6833     -0.00000
      8       6.5976     -0.00000
      9       7.7351     -0.00000
     10       7.8859     -0.00000
     11       8.1183      0.00000
     12       9.5424      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9364      1.00000
      2      -8.5309      1.00000
      3      -6.5683      1.00000
      4      -3.6570      1.00000
      5      -0.4119      1.00000
      6       3.4512     -0.00000
      7       5.6833     -0.00000
      8       6.5976     -0.00000
      9       7.7351     -0.00000
     10       7.8859     -0.00000
     11       8.1183      0.00000
     12       9.5424      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9364      1.00000
      2      -8.5309      1.00000
      3      -6.5683      1.00000
      4      -3.6570      1.00000
      5      -0.4119      1.00000
      6       3.4512     -0.00000
      7       5.6833     -0.00000
      8       6.5976     -0.00000
      9       7.7351     -0.00000
     10       7.8859     -0.00000
     11       8.1183      0.00000
     12       9.5424      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0834      1.00000
      2      -6.6668      1.00000
      3      -4.6954      1.00000
      4      -1.7818      1.00000
      5       1.2067      1.00000
      6       2.1446      1.00268
      7       3.4648     -0.00000
      8       5.2130     -0.00000
      9       5.4075     -0.00000
     10       7.3995     -0.00000
     11       7.8980     -0.00000
     12       9.2766      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0834      1.00000
      2      -6.6668      1.00000
      3      -4.6954      1.00000
      4      -1.7818      1.00000
      5       1.2067      1.00000
      6       2.1446      1.00268
      7       3.4648     -0.00000
      8       5.2130     -0.00000
      9       5.4075     -0.00000
     10       7.3995     -0.00000
     11       7.8980     -0.00000
     12       9.2770      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0834      1.00000
      2      -6.6668      1.00000
      3      -4.6954      1.00000
      4      -1.7818      1.00000
      5       1.2067      1.00000
      6       2.1446      1.00268
      7       3.4648     -0.00000
      8       5.2130     -0.00000
      9       5.4075     -0.00000
     10       7.3995     -0.00000
     11       7.8980     -0.00000
     12       9.2833      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4808      1.00000
      2      -4.0566      1.00000
      3      -2.1614      1.00000
      4      -2.1351      1.00000
      5      -0.7284      1.00000
      6       0.8963      1.00000
      7       1.6277      1.00000
      8       4.0366     -0.00000
      9       4.2813     -0.00000
     10       7.0557     -0.00000
     11       7.5427     -0.00000
     12       9.7342      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4808      1.00000
      2      -4.0566      1.00000
      3      -2.1614      1.00000
      4      -2.1351      1.00000
      5      -0.7284      1.00000
      6       0.8963      1.00000
      7       1.6277      1.00000
      8       4.0366     -0.00000
      9       4.2813     -0.00000
     10       7.0557     -0.00000
     11       7.5427     -0.00000
     12       9.7342      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4808      1.00000
      2      -4.0566      1.00000
      3      -2.1614      1.00000
      4      -2.1351      1.00000
      5      -0.7284      1.00000
      6       0.8963      1.00000
      7       1.6277      1.00000
      8       4.0366     -0.00000
      9       4.2813     -0.00000
     10       7.0557     -0.00000
     11       7.5427     -0.00000
     12       9.7342      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3065      1.00000
      2      -8.9032      1.00000
      3      -6.9432      1.00000
      4      -4.0387      1.00000
      5      -0.7835      1.00000
      6       3.1304     -0.00063
      7       5.4533     -0.00000
      8       7.3964     -0.00000
      9       7.5560     -0.00000
     10       9.2610      0.00000
     11       9.2661      0.00000
     12      10.2688      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3065      1.00000
      2      -8.9032      1.00000
      3      -6.9432      1.00000
      4      -4.0387      1.00000
      5      -0.7835      1.00000
      6       3.1304     -0.00063
      7       5.4533     -0.00000
      8       7.3964     -0.00000
      9       7.5560     -0.00000
     10       9.2610      0.00000
     11       9.2661      0.00000
     12      10.2693      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3065      1.00000
      2      -8.9032      1.00000
      3      -6.9432      1.00000
      4      -4.0387      1.00000
      5      -0.7835      1.00000
      6       3.1304     -0.00063
      7       5.4533     -0.00000
      8       7.3964     -0.00000
      9       7.5560     -0.00000
     10       9.2610      0.00000
     11       9.2661      0.00000
     12      10.2673      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8253      1.00000
      2      -7.4132      1.00000
      3      -5.4446      1.00000
      4      -2.5225      1.00000
      5       0.6767      1.00000
      6       4.0087     -0.00000
      7       4.9048     -0.00000
      8       5.8960     -0.00000
      9       6.7014     -0.00000
     10       7.4683     -0.00000
     11       7.6036     -0.00000
     12       8.7628      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8253      1.00000
      2      -7.4132      1.00000
      3      -5.4446      1.00000
      4      -2.5225      1.00000
      5       0.6767      1.00000
      6       4.0087     -0.00000
      7       4.9048     -0.00000
      8       5.8960     -0.00000
      9       6.7014     -0.00000
     10       7.4683     -0.00000
     11       7.6036     -0.00000
     12       8.7628      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8253      1.00000
      2      -7.4132      1.00000
      3      -5.4446      1.00000
      4      -2.5225      1.00000
      5       0.6767      1.00000
      6       4.0087     -0.00000
      7       4.9048     -0.00000
      8       5.8960     -0.00000
      9       6.7014     -0.00000
     10       7.4683     -0.00000
     11       7.6036     -0.00000
     12       8.7628      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8253      1.00000
      2      -7.4132      1.00000
      3      -5.4446      1.00000
      4      -2.5225      1.00000
      5       0.6767      1.00000
      6       4.0087     -0.00000
      7       4.9048     -0.00000
      8       5.8960     -0.00000
      9       6.7014     -0.00000
     10       7.4683     -0.00000
     11       7.6036     -0.00000
     12       8.7628      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8253      1.00000
      2      -7.4132      1.00000
      3      -5.4446      1.00000
      4      -2.5225      1.00000
      5       0.6767      1.00000
      6       4.0087     -0.00000
      7       4.9048     -0.00000
      8       5.8960     -0.00000
      9       6.7014     -0.00000
     10       7.4683     -0.00000
     11       7.6036     -0.00000
     12       8.7628      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8253      1.00000
      2      -7.4132      1.00000
      3      -5.4446      1.00000
      4      -2.5225      1.00000
      5       0.6767      1.00000
      6       4.0087     -0.00000
      7       4.9048     -0.00000
      8       5.8960     -0.00000
      9       6.7014     -0.00000
     10       7.4683     -0.00000
     11       7.6036     -0.00000
     12       8.7628      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5976      1.00000
      2      -5.1739      1.00000
      3      -3.2094      1.00000
      4      -0.4939      1.00000
      5       0.1990      1.00000
      6       1.6435      1.00000
      7       3.0305     -0.00506
      8       3.5768     -0.00000
      9       5.8314     -0.00000
     10       6.4496     -0.00000
     11       6.9464     -0.00000
     12       8.0596     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5976      1.00000
      2      -5.1739      1.00000
      3      -3.2094      1.00000
      4      -0.4939      1.00000
      5       0.1990      1.00000
      6       1.6435      1.00000
      7       3.0305     -0.00506
      8       3.5768     -0.00000
      9       5.8314     -0.00000
     10       6.4496     -0.00000
     11       6.9464     -0.00000
     12       8.0596     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5976      1.00000
      2      -5.1739      1.00000
      3      -3.2094      1.00000
      4      -0.4939      1.00000
      5       0.1990      1.00000
      6       1.6435      1.00000
      7       3.0305     -0.00506
      8       3.5768     -0.00000
      9       5.8314     -0.00000
     10       6.4496     -0.00000
     11       6.9464     -0.00000
     12       8.0596     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5976      1.00000
      2      -5.1739      1.00000
      3      -3.2094      1.00000
      4      -0.4939      1.00000
      5       0.1990      1.00000
      6       1.6435      1.00000
      7       3.0305     -0.00506
      8       3.5768     -0.00000
      9       5.8314     -0.00000
     10       6.4496     -0.00000
     11       6.9464     -0.00000
     12       8.0596     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5976      1.00000
      2      -5.1739      1.00000
      3      -3.2094      1.00000
      4      -0.4939      1.00000
      5       0.1990      1.00000
      6       1.6435      1.00000
      7       3.0305     -0.00506
      8       3.5768     -0.00000
      9       5.8314     -0.00000
     10       6.4496     -0.00000
     11       6.9464     -0.00000
     12       8.0596     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5976      1.00000
      2      -5.1739      1.00000
      3      -3.2094      1.00000
      4      -0.4939      1.00000
      5       0.1990      1.00000
      6       1.6435      1.00000
      7       3.0305     -0.00506
      8       3.5768     -0.00000
      9       5.8314     -0.00000
     10       6.4496     -0.00000
     11       6.9464     -0.00000
     12       8.0596     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6415      1.00000
      2      -3.6019      1.00000
      3      -2.2467      1.00000
      4      -2.2073      1.00000
      5      -0.5871      1.00000
      6       0.2925      1.00000
      7       2.6676      0.24408
      8       3.0089     -0.00744
      9       5.3548     -0.00000
     10       5.9443     -0.00000
     11       6.3183     -0.00000
     12       7.5757     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6415      1.00000
      2      -3.6019      1.00000
      3      -2.2467      1.00000
      4      -2.2073      1.00000
      5      -0.5871      1.00000
      6       0.2925      1.00000
      7       2.6676      0.24409
      8       3.0089     -0.00744
      9       5.3548     -0.00000
     10       5.9443     -0.00000
     11       6.3183     -0.00000
     12       7.5757     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6415      1.00000
      2      -3.6019      1.00000
      3      -2.2467      1.00000
      4      -2.2073      1.00000
      5      -0.5871      1.00000
      6       0.2925      1.00000
      7       2.6676      0.24408
      8       3.0089     -0.00744
      9       5.3548     -0.00000
     10       5.9443     -0.00000
     11       6.3183     -0.00000
     12       7.5757     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9699      1.00000
      2      -5.5476      1.00000
      3      -3.5796      1.00000
      4      -0.6958      1.00000
      5       2.1155      1.00148
      6       2.9963     -0.00920
      7       3.3407     -0.00000
      8       4.4252     -0.00000
      9       4.4565     -0.00000
     10       5.8806     -0.00000
     11       6.6006     -0.00000
     12       6.7169     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9699      1.00000
      2      -5.5476      1.00000
      3      -3.5796      1.00000
      4      -0.6958      1.00000
      5       2.1155      1.00148
      6       2.9963     -0.00920
      7       3.3407     -0.00000
      8       4.4252     -0.00000
      9       4.4565     -0.00000
     10       5.8806     -0.00000
     11       6.6006     -0.00000
     12       6.7169     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9699      1.00000
      2      -5.5476      1.00000
      3      -3.5796      1.00000
      4      -0.6958      1.00000
      5       2.1155      1.00148
      6       2.9963     -0.00920
      7       3.3407     -0.00000
      8       4.4252     -0.00000
      9       4.4565     -0.00000
     10       5.8806     -0.00000
     11       6.6006     -0.00000
     12       6.7169     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3662      1.00000
      2      -2.9426      1.00000
      3      -1.0644      1.00000
      4      -1.0526      1.00000
      5       0.3541      1.00000
      6       1.7434      1.00000
      7       2.2356      1.01287
      8       2.5946      0.54036
      9       3.9008     -0.00000
     10       5.1553     -0.00000
     11       5.4059     -0.00000
     12       5.9560     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3662      1.00000
      2      -2.9426      1.00000
      3      -1.0644      1.00000
      4      -1.0526      1.00000
      5       0.3541      1.00000
      6       1.7434      1.00000
      7       2.2356      1.01287
      8       2.5945      0.54037
      9       3.9008     -0.00000
     10       5.1553     -0.00000
     11       5.4059     -0.00000
     12       5.9560     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3662      1.00000
      2      -2.9426      1.00000
      3      -1.0644      1.00000
      4      -1.0526      1.00000
      5       0.3541      1.00000
      6       1.7434      1.00000
      7       2.2356      1.01287
      8       2.5946      0.54037
      9       3.9008     -0.00000
     10       5.1553     -0.00000
     11       5.4059     -0.00000
     12       5.9560     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3662      1.00000
      2      -2.9426      1.00000
      3      -1.0644      1.00000
      4      -1.0526      1.00000
      5       0.3541      1.00000
      6       1.7434      1.00000
      7       2.2356      1.01287
      8       2.5946      0.54036
      9       3.9008     -0.00000
     10       5.1553     -0.00000
     11       5.4059     -0.00000
     12       5.9560     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3662      1.00000
      2      -2.9426      1.00000
      3      -1.0644      1.00000
      4      -1.0526      1.00000
      5       0.3541      1.00000
      6       1.7434      1.00000
      7       2.2356      1.01287
      8       2.5946      0.54037
      9       3.9008     -0.00000
     10       5.1553     -0.00000
     11       5.4059     -0.00000
     12       5.9560     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3662      1.00000
      2      -2.9426      1.00000
      3      -1.0644      1.00000
      4      -1.0526      1.00000
      5       0.3541      1.00000
      6       1.7434      1.00000
      7       2.2356      1.01287
      8       2.5946      0.54037
      9       3.9008     -0.00000
     10       5.1553     -0.00000
     11       5.4059     -0.00000
     12       5.9560     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4773      1.00000
      2      -1.3797      1.00000
      3      -1.3791      1.00000
      4      -0.0990      1.00000
      5      -0.0907      1.00000
      6      -0.0158      1.00000
      7       1.6173      1.00000
      8       1.6194      1.00000
      9       3.1100     -0.00101
     10       4.9126     -0.00000
     11       5.3016     -0.00000
     12       5.3081     -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
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.560  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.540 -61.715  -0.000   0.006  -0.000   0.000  -0.036   0.000
-61.715  32.965   0.000  -0.012   0.000  -0.000   0.021  -0.000
 -0.000   0.000   2.125   0.000  -0.000  -0.329  -0.000   0.000
  0.006  -0.012   0.000   1.657  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.125   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.036   0.021  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.016   0.009  -0.000   0.002  -0.000   0.000  -0.000  -0.000
  0.009  -0.005   0.000  -0.001   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.002  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time     79.7474: real time     80.3236
    FORNL :  cpu time      0.3288: real time      0.3338
    FORCOR:  cpu time      1.8773: real time      1.8884
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.119E-05 -.928E-06 0.157E+03   0.483E-13 0.292E-13 -.156E+03   0.878E-06 0.130E-05 -.133E+01
   0.507E-05 -.169E-05 0.539E+02   -.154E-12 -.939E-13 -.536E+02   -.468E-05 0.290E-05 -.319E+00
   0.727E-06 -.309E-05 -.537E+02   0.152E-12 0.953E-13 0.534E+02   -.115E-05 0.397E-05 0.286E+00
   -.448E-05 0.207E-06 -.157E+03   -.453E-13 -.258E-13 0.156E+03   0.449E-05 -.203E-06 0.138E+01
 -----------------------------------------------------------------------------------------------
   -.100E-05 -.656E-05 -.399E-02   0.721E-15 0.484E-14 0.000E+00   -.466E-06 0.796E-05 0.220E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.025676
      1.42873      0.82488      2.35276         0.000001      0.000001     -0.001416
      2.85746      1.64976      4.62068        -0.000000      0.000000     -0.017228
      0.00000      0.00000      6.96554        -0.000000     -0.000001     -0.007032
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002      0.020090


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88497358 eV

  energy  without entropy=      -10.87874860  energy(sigma->0) =      -10.88289859
 
 d Force = 0.1182694E-03[ 0.975E-04, 0.139E-03]  d Energy = 0.1232117E-03-0.494E-05
 d Force =-0.1016042E+01[-0.102E+01,-0.102E+01]  d Ewald  =-0.1016042E+01 0.151E-07


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


    POTLOK:  cpu time      1.8799: real time      1.8911


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.168E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.4234
 eigenvalue spectrum of G is  4.4234


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


    WAVPRE:  cpu time      0.0054: real time      0.0416
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0336: real time      0.0338
    POTLOK:  cpu time      1.8800: real time      1.8915
    EDDIAG:  cpu time     96.9719: real time     97.7836
    CHARGE:  cpu time      0.1317: real time      0.1330
 writing wavefunctions
     LOOP+:  cpu time   1171.7516: real time   1181.5208


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


    POTLOK:  cpu time      0.6439: real time      0.6493
    SETDIJ:  cpu time      1.2375: real time      1.2432
    TRIAL :  cpu time     97.1674: real time     97.9721
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.1863: real time    100.0040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6364695E-04  (-0.6171562E-04)
 number of electron      12.0000000 magnetization      -0.0012077
 augmentation part       -0.0003463 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.03022603
  -Hartree energ DENC   =      -517.30085138
  -exchange      EXHF   =        26.53718877
  -V(xc)+E(xc)   XCENC  =       -66.87237280
  PAW double counting   =     80442.73354475   -80361.96842641
  entropy T*S    EENTRO =        -0.00621910
  eigenvalues    EBANDS =       -34.94742143
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88490036 eV

  energy without entropy =      -10.87868126  energy(sigma->0) =      -10.88282733
  exchange ACFDT corr.  =        -0.00762325  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6478
    SETDIJ:  cpu time      1.2348: real time      1.2412
    TRIAL :  cpu time     97.0993: real time     97.9090
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1107: real time     99.9337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3042429E-04  (-0.2925620E-04)
 number of electron      12.0000000 magnetization      -0.0012208
 augmentation part       -0.0003472 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.03022603
  -Hartree energ DENC   =      -517.27709236
  -exchange      EXHF   =        26.53686451
  -V(xc)+E(xc)   XCENC  =       -66.87248587
  PAW double counting   =     80442.01756926   -80361.25245091
  entropy T*S    EENTRO =        -0.00621638
  eigenvalues    EBANDS =       -34.97077550
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88493079 eV

  energy without entropy =      -10.87871440  energy(sigma->0) =      -10.88285866
  exchange ACFDT corr.  =        -0.00762408  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2361: real time      1.2418
    TRIAL :  cpu time     97.1645: real time     97.9672
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.1769: real time     99.9922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2042404E-04  (-0.1434872E-04)
 number of electron      12.0000000 magnetization      -0.0012365
 augmentation part       -0.0003492 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.03022603
  -Hartree energ DENC   =      -517.25548779
  -exchange      EXHF   =        26.53654270
  -V(xc)+E(xc)   XCENC  =       -66.87259708
  PAW double counting   =     80440.90078562   -80360.13567349
  entropy T*S    EENTRO =        -0.00621443
  eigenvalues    EBANDS =       -34.99196397
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88495121 eV

  energy without entropy =      -10.87873678  energy(sigma->0) =      -10.88287974
  exchange ACFDT corr.  =        -0.00762382  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6479
    SETDIJ:  cpu time      1.2365: real time      1.2419
    TRIAL :  cpu time     97.1281: real time     97.9322
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.9118: real time     97.6843
    CHARGE:  cpu time      0.1312: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time    196.0520: real time    197.6411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5232330E-05  (-0.6398655E-05)
 number of electron      12.0000000 magnetization      -0.0012537
 augmentation part       -0.0003514 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.03022603
  -Hartree energ DENC   =      -517.24918985
  -exchange      EXHF   =        26.53643272
  -V(xc)+E(xc)   XCENC  =       -66.87264584
  PAW double counting   =     80439.55802945   -80358.79294337
  entropy T*S    EENTRO =        -0.00621375
  eigenvalues    EBANDS =       -34.99806085
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88495644 eV

  energy without entropy =      -10.87874270  energy(sigma->0) =      -10.88288520
  exchange ACFDT corr.  =        -0.00762305  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0957


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4745       2 -70.3743       3 -70.3830       4 -70.4856
 
 
 
 E-fermi :   2.6040     XC(G=0):  -4.7708     alpha+bet : -8.1680

 Fermi energy:         2.6039959257

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4175      1.00000
      2     -10.0180      1.00000
      3      -8.0682      1.00000
      4      -5.1904      1.00000
      5      -1.9142      1.00000
      6       2.0441      1.00028
      7       4.5224     -0.00000
      8       6.5208     -0.00000
      9       6.7314     -0.00000
     10      10.8484      0.00000
     11      10.8818      0.00000
     12      15.4681      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0475      1.00000
      2      -9.6461      1.00000
      3      -7.6933      1.00000
      4      -4.8058      1.00000
      5      -1.5356      1.00000
      6       2.4194      1.01442
      7       4.8396     -0.00000
      8       6.8283     -0.00000
      9       7.0308     -0.00000
     10      10.9071      0.00000
     11      11.1414      0.00000
     12      11.5579      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0475      1.00000
      2      -9.6461      1.00000
      3      -7.6933      1.00000
      4      -4.8058      1.00000
      5      -1.5356      1.00000
      6       2.4194      1.01442
      7       4.8396     -0.00000
      8       6.8283     -0.00000
      9       7.0308     -0.00000
     10      10.9071      0.00000
     11      11.1414      0.00000
     12      11.5579      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0475      1.00000
      2      -9.6461      1.00000
      3      -7.6933      1.00000
      4      -4.8058      1.00000
      5      -1.5356      1.00000
      6       2.4194      1.01442
      7       4.8396     -0.00000
      8       6.8283     -0.00000
      9       7.0308     -0.00000
     10      10.9071      0.00000
     11      11.1414      0.00000
     12      11.5579      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9374      1.00000
      2      -8.5297      1.00000
      3      -6.5689      1.00000
      4      -3.6583      1.00000
      5      -0.4128      1.00000
      6       3.4495     -0.00000
      7       5.6834     -0.00000
      8       6.5970     -0.00000
      9       7.7356     -0.00000
     10       7.8866     -0.00000
     11       8.1178      0.00000
     12       9.5417      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9374      1.00000
      2      -8.5297      1.00000
      3      -6.5689      1.00000
      4      -3.6583      1.00000
      5      -0.4128      1.00000
      6       3.4495     -0.00000
      7       5.6834     -0.00000
      8       6.5970     -0.00000
      9       7.7356     -0.00000
     10       7.8866     -0.00000
     11       8.1178      0.00000
     12       9.5417      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9374      1.00000
      2      -8.5297      1.00000
      3      -6.5689      1.00000
      4      -3.6583      1.00000
      5      -0.4128      1.00000
      6       3.4495     -0.00000
      7       5.6834     -0.00000
      8       6.5970     -0.00000
      9       7.7356     -0.00000
     10       7.8866     -0.00000
     11       8.1178      0.00000
     12       9.5417      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.6655      1.00000
      3      -4.6960      1.00000
      4      -1.7830      1.00000
      5       1.2060      1.00000
      6       2.1436      1.00278
      7       3.4661     -0.00000
      8       5.2124     -0.00000
      9       5.4058     -0.00000
     10       7.3996     -0.00000
     11       7.8966     -0.00000
     12       9.3594      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.6655      1.00000
      3      -4.6960      1.00000
      4      -1.7830      1.00000
      5       1.2060      1.00000
      6       2.1436      1.00278
      7       3.4661     -0.00000
      8       5.2124     -0.00000
      9       5.4058     -0.00000
     10       7.3996     -0.00000
     11       7.8966     -0.00000
     12       9.2922      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0843      1.00000
      2      -6.6655      1.00000
      3      -4.6960      1.00000
      4      -1.7830      1.00000
      5       1.2060      1.00000
      6       2.1436      1.00278
      7       3.4661     -0.00000
      8       5.2124     -0.00000
      9       5.4058     -0.00000
     10       7.3996     -0.00000
     11       7.8966     -0.00000
     12       9.6145      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4817      1.00000
      2      -4.0552      1.00000
      3      -2.1627      1.00000
      4      -2.1351      1.00000
      5      -0.7272      1.00000
      6       0.8952      1.00000
      7       1.6274      1.00000
      8       4.0360     -0.00000
      9       4.2799     -0.00000
     10       7.0548     -0.00000
     11       7.5411     -0.00000
     12       9.7331      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4817      1.00000
      2      -4.0552      1.00000
      3      -2.1627      1.00000
      4      -2.1351      1.00000
      5      -0.7272      1.00000
      6       0.8952      1.00000
      7       1.6274      1.00000
      8       4.0360     -0.00000
      9       4.2799     -0.00000
     10       7.0548     -0.00000
     11       7.5411     -0.00000
     12       9.7331      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4817      1.00000
      2      -4.0552      1.00000
      3      -2.1627      1.00000
      4      -2.1351      1.00000
      5      -0.7272      1.00000
      6       0.8952      1.00000
      7       1.6274      1.00000
      8       4.0360     -0.00000
      9       4.2799     -0.00000
     10       7.0548     -0.00000
     11       7.5411     -0.00000
     12       9.7331      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3075      1.00000
      2      -8.9020      1.00000
      3      -6.9438      1.00000
      4      -4.0400      1.00000
      5      -0.7844      1.00000
      6       3.1286     -0.00064
      7       5.4534     -0.00000
      8       7.3972     -0.00000
      9       7.5556     -0.00000
     10       9.2591      0.00000
     11       9.2654      0.00000
     12      10.2689      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3075      1.00000
      2      -8.9020      1.00000
      3      -6.9438      1.00000
      4      -4.0400      1.00000
      5      -0.7844      1.00000
      6       3.1286     -0.00064
      7       5.4534     -0.00000
      8       7.3972     -0.00000
      9       7.5556     -0.00000
     10       9.2591      0.00000
     11       9.2654      0.00000
     12      10.2698      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3075      1.00000
      2      -8.9020      1.00000
      3      -6.9438      1.00000
      4      -4.0400      1.00000
      5      -0.7844      1.00000
      6       3.1286     -0.00064
      7       5.4534     -0.00000
      8       7.3972     -0.00000
      9       7.5556     -0.00000
     10       9.2591      0.00000
     11       9.2654      0.00000
     12      10.2689      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8262      1.00000
      2      -7.4119      1.00000
      3      -5.4452      1.00000
      4      -2.5238      1.00000
      5       0.6759      1.00000
      6       4.0074     -0.00000
      7       4.9041     -0.00000
      8       5.8966     -0.00000
      9       6.7012     -0.00000
     10       7.4677     -0.00000
     11       7.6033     -0.00000
     12       8.7632      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8262      1.00000
      2      -7.4119      1.00000
      3      -5.4452      1.00000
      4      -2.5238      1.00000
      5       0.6759      1.00000
      6       4.0074     -0.00000
      7       4.9041     -0.00000
      8       5.8966     -0.00000
      9       6.7012     -0.00000
     10       7.4677     -0.00000
     11       7.6033     -0.00000
     12       8.7632      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8262      1.00000
      2      -7.4119      1.00000
      3      -5.4452      1.00000
      4      -2.5238      1.00000
      5       0.6759      1.00000
      6       4.0074     -0.00000
      7       4.9041     -0.00000
      8       5.8966     -0.00000
      9       6.7012     -0.00000
     10       7.4677     -0.00000
     11       7.6033     -0.00000
     12       8.7632      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8262      1.00000
      2      -7.4119      1.00000
      3      -5.4452      1.00000
      4      -2.5238      1.00000
      5       0.6759      1.00000
      6       4.0074     -0.00000
      7       4.9041     -0.00000
      8       5.8966     -0.00000
      9       6.7012     -0.00000
     10       7.4677     -0.00000
     11       7.6033     -0.00000
     12       8.7632      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8262      1.00000
      2      -7.4119      1.00000
      3      -5.4452      1.00000
      4      -2.5238      1.00000
      5       0.6759      1.00000
      6       4.0074     -0.00000
      7       4.9041     -0.00000
      8       5.8966     -0.00000
      9       6.7012     -0.00000
     10       7.4677     -0.00000
     11       7.6033     -0.00000
     12       8.7632      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8262      1.00000
      2      -7.4119      1.00000
      3      -5.4452      1.00000
      4      -2.5238      1.00000
      5       0.6759      1.00000
      6       4.0074     -0.00000
      7       4.9041     -0.00000
      8       5.8966     -0.00000
      9       6.7012     -0.00000
     10       7.4677     -0.00000
     11       7.6033     -0.00000
     12       8.7632      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5984      1.00000
      2      -5.1725      1.00000
      3      -3.2098      1.00000
      4      -0.4950      1.00000
      5       0.1985      1.00000
      6       1.6444      1.00000
      7       3.0303     -0.00501
      8       3.5761     -0.00000
      9       5.8302     -0.00000
     10       6.4486     -0.00000
     11       6.9457     -0.00000
     12       8.0599     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5984      1.00000
      2      -5.1725      1.00000
      3      -3.2098      1.00000
      4      -0.4950      1.00000
      5       0.1985      1.00000
      6       1.6444      1.00000
      7       3.0303     -0.00501
      8       3.5761     -0.00000
      9       5.8302     -0.00000
     10       6.4486     -0.00000
     11       6.9457     -0.00000
     12       8.0599     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5984      1.00000
      2      -5.1725      1.00000
      3      -3.2098      1.00000
      4      -0.4950      1.00000
      5       0.1985      1.00000
      6       1.6444      1.00000
      7       3.0303     -0.00501
      8       3.5761     -0.00000
      9       5.8302     -0.00000
     10       6.4486     -0.00000
     11       6.9457     -0.00000
     12       8.0599     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5984      1.00000
      2      -5.1725      1.00000
      3      -3.2098      1.00000
      4      -0.4950      1.00000
      5       0.1985      1.00000
      6       1.6444      1.00000
      7       3.0303     -0.00501
      8       3.5761     -0.00000
      9       5.8302     -0.00000
     10       6.4486     -0.00000
     11       6.9457     -0.00000
     12       8.0599     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5984      1.00000
      2      -5.1725      1.00000
      3      -3.2098      1.00000
      4      -0.4950      1.00000
      5       0.1985      1.00000
      6       1.6444      1.00000
      7       3.0303     -0.00501
      8       3.5761     -0.00000
      9       5.8302     -0.00000
     10       6.4486     -0.00000
     11       6.9457     -0.00000
     12       8.0599     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5984      1.00000
      2      -5.1725      1.00000
      3      -3.2098      1.00000
      4      -0.4950      1.00000
      5       0.1985      1.00000
      6       1.6444      1.00000
      7       3.0303     -0.00501
      8       3.5761     -0.00000
      9       5.8302     -0.00000
     10       6.4486     -0.00000
     11       6.9457     -0.00000
     12       8.0599     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -3.6030      1.00000
      3      -2.2454      1.00000
      4      -2.2057      1.00000
      5      -0.5875      1.00000
      6       0.2919      1.00000
      7       2.6677      0.24136
      8       3.0068     -0.00744
      9       5.3546     -0.00000
     10       5.9431     -0.00000
     11       6.3177     -0.00000
     12       7.5770     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -3.6030      1.00000
      3      -2.2454      1.00000
      4      -2.2057      1.00000
      5      -0.5875      1.00000
      6       0.2919      1.00000
      7       2.6677      0.24136
      8       3.0068     -0.00744
      9       5.3546     -0.00000
     10       5.9431     -0.00000
     11       6.3177     -0.00000
     12       7.5770     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -3.6030      1.00000
      3      -2.2454      1.00000
      4      -2.2057      1.00000
      5      -0.5875      1.00000
      6       0.2919      1.00000
      7       2.6677      0.24136
      8       3.0068     -0.00744
      9       5.3546     -0.00000
     10       5.9431     -0.00000
     11       6.3177     -0.00000
     12       7.5770     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9708      1.00000
      2      -5.5462      1.00000
      3      -3.5801      1.00000
      4      -0.6969      1.00000
      5       2.1149      1.00152
      6       2.9953     -0.00891
      7       3.3401     -0.00000
      8       4.4265     -0.00000
      9       4.4578     -0.00000
     10       5.8804     -0.00000
     11       6.5986     -0.00000
     12       6.7161     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9708      1.00000
      2      -5.5462      1.00000
      3      -3.5801      1.00000
      4      -0.6969      1.00000
      5       2.1149      1.00152
      6       2.9953     -0.00891
      7       3.3401     -0.00000
      8       4.4265     -0.00000
      9       4.4578     -0.00000
     10       5.8804     -0.00000
     11       6.5986     -0.00000
     12       6.7161     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9708      1.00000
      2      -5.5462      1.00000
      3      -3.5801      1.00000
      4      -0.6969      1.00000
      5       2.1149      1.00152
      6       2.9953     -0.00891
      7       3.3401     -0.00000
      8       4.4265     -0.00000
      9       4.4578     -0.00000
     10       5.8804     -0.00000
     11       6.5986     -0.00000
     12       6.7161     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3670      1.00000
      2      -2.9411      1.00000
      3      -1.0652      1.00000
      4      -1.0527      1.00000
      5       0.3554      1.00000
      6       1.7421      1.00000
      7       2.2355      1.01313
      8       2.5948      0.53292
      9       3.9013     -0.00000
     10       5.1551     -0.00000
     11       5.4047     -0.00000
     12       5.9552     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3670      1.00000
      2      -2.9411      1.00000
      3      -1.0652      1.00000
      4      -1.0527      1.00000
      5       0.3554      1.00000
      6       1.7421      1.00000
      7       2.2355      1.01313
      8       2.5949      0.53292
      9       3.9013     -0.00000
     10       5.1551     -0.00000
     11       5.4047     -0.00000
     12       5.9552     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3670      1.00000
      2      -2.9411      1.00000
      3      -1.0652      1.00000
      4      -1.0527      1.00000
      5       0.3554      1.00000
      6       1.7421      1.00000
      7       2.2355      1.01313
      8       2.5949      0.53292
      9       3.9013     -0.00000
     10       5.1551     -0.00000
     11       5.4047     -0.00000
     12       5.9552     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3670      1.00000
      2      -2.9411      1.00000
      3      -1.0652      1.00000
      4      -1.0527      1.00000
      5       0.3554      1.00000
      6       1.7421      1.00000
      7       2.2355      1.01313
      8       2.5949      0.53292
      9       3.9013     -0.00000
     10       5.1551     -0.00000
     11       5.4047     -0.00000
     12       5.9552     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3670      1.00000
      2      -2.9411      1.00000
      3      -1.0652      1.00000
      4      -1.0527      1.00000
      5       0.3554      1.00000
      6       1.7421      1.00000
      7       2.2355      1.01313
      8       2.5949      0.53292
      9       3.9013     -0.00000
     10       5.1551     -0.00000
     11       5.4047     -0.00000
     12       5.9552     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3670      1.00000
      2      -2.9411      1.00000
      3      -1.0652      1.00000
      4      -1.0527      1.00000
      5       0.3554      1.00000
      6       1.7421      1.00000
      7       2.2355      1.01313
      8       2.5948      0.53292
      9       3.9013     -0.00000
     10       5.1551     -0.00000
     11       5.4047     -0.00000
     12       5.9552     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4776      1.00000
      2      -1.3812      1.00000
      3      -1.3794      1.00000
      4      -0.1002      1.00000
      5      -0.0862      1.00000
      6      -0.0140      1.00000
      7       1.6149      1.00000
      8       1.6209      1.00000
      9       3.1094     -0.00100
     10       4.9131     -0.00000
     11       5.3017     -0.00000
     12       5.3042     -0.00000
 Fermi energy:         2.6039959257

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4180      1.00000
      2     -10.0186      1.00000
      3      -8.0689      1.00000
      4      -5.1912      1.00000
      5      -1.9147      1.00000
      6       2.0436      1.00028
      7       4.5222     -0.00000
      8       6.5207     -0.00000
      9       6.7312     -0.00000
     10      10.8482      0.00000
     11      10.8816      0.00000
     12      15.5050      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0481      1.00000
      2      -9.6467      1.00000
      3      -7.6941      1.00000
      4      -4.8067      1.00000
      5      -1.5362      1.00000
      6       2.4189      1.01476
      7       4.8394     -0.00000
      8       6.8282     -0.00000
      9       7.0306     -0.00000
     10      10.9068      0.00000
     11      11.1412      0.00000
     12      11.5575      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0481      1.00000
      2      -9.6467      1.00000
      3      -7.6941      1.00000
      4      -4.8067      1.00000
      5      -1.5362      1.00000
      6       2.4189      1.01476
      7       4.8394     -0.00000
      8       6.8282     -0.00000
      9       7.0306     -0.00000
     10      10.9068      0.00000
     11      11.1412      0.00000
     12      11.5575      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0481      1.00000
      2      -9.6467      1.00000
      3      -7.6941      1.00000
      4      -4.8067      1.00000
      5      -1.5362      1.00000
      6       2.4189      1.01476
      7       4.8394     -0.00000
      8       6.8282     -0.00000
      9       7.0306     -0.00000
     10      10.9068      0.00000
     11      11.1412      0.00000
     12      11.5575      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9379      1.00000
      2      -8.5302      1.00000
      3      -6.5696      1.00000
      4      -3.6593      1.00000
      5      -0.4133      1.00000
      6       3.4490     -0.00000
      7       5.6831     -0.00000
      8       6.5966     -0.00000
      9       7.7353     -0.00000
     10       7.8863     -0.00000
     11       8.1176      0.00000
     12       9.5411      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9379      1.00000
      2      -8.5302      1.00000
      3      -6.5696      1.00000
      4      -3.6593      1.00000
      5      -0.4133      1.00000
      6       3.4490     -0.00000
      7       5.6831     -0.00000
      8       6.5966     -0.00000
      9       7.7353     -0.00000
     10       7.8863     -0.00000
     11       8.1176      0.00000
     12       9.5411      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9379      1.00000
      2      -8.5302      1.00000
      3      -6.5696      1.00000
      4      -3.6593      1.00000
      5      -0.4133      1.00000
      6       3.4490     -0.00000
      7       5.6831     -0.00000
      8       6.5966     -0.00000
      9       7.7353     -0.00000
     10       7.8863     -0.00000
     11       8.1176      0.00000
     12       9.5411      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0849      1.00000
      2      -6.6661      1.00000
      3      -4.6968      1.00000
      4      -1.7841      1.00000
      5       1.2053      1.00000
      6       2.1432      1.00275
      7       3.4655     -0.00000
      8       5.2118     -0.00000
      9       5.4052     -0.00000
     10       7.3994     -0.00000
     11       7.8958     -0.00000
     12       9.2771      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0849      1.00000
      2      -6.6661      1.00000
      3      -4.6968      1.00000
      4      -1.7841      1.00000
      5       1.2053      1.00000
      6       2.1432      1.00275
      7       3.4655     -0.00000
      8       5.2118     -0.00000
      9       5.4052     -0.00000
     10       7.3994     -0.00000
     11       7.8958     -0.00000
     12       9.2775      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0849      1.00000
      2      -6.6661      1.00000
      3      -4.6968      1.00000
      4      -1.7841      1.00000
      5       1.2053      1.00000
      6       2.1432      1.00275
      7       3.4655     -0.00000
      8       5.2118     -0.00000
      9       5.4052     -0.00000
     10       7.3994     -0.00000
     11       7.8958     -0.00000
     12       9.2822      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4823      1.00000
      2      -4.0559      1.00000
      3      -2.1635      1.00000
      4      -2.1359      1.00000
      5      -0.7279      1.00000
      6       0.8945      1.00000
      7       1.6260      1.00000
      8       4.0352     -0.00000
      9       4.2790     -0.00000
     10       7.0542     -0.00000
     11       7.5406     -0.00000
     12       9.7326      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4823      1.00000
      2      -4.0559      1.00000
      3      -2.1635      1.00000
      4      -2.1359      1.00000
      5      -0.7279      1.00000
      6       0.8945      1.00000
      7       1.6260      1.00000
      8       4.0352     -0.00000
      9       4.2790     -0.00000
     10       7.0542     -0.00000
     11       7.5406     -0.00000
     12       9.7326      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4823      1.00000
      2      -4.0559      1.00000
      3      -2.1635      1.00000
      4      -2.1359      1.00000
      5      -0.7279      1.00000
      6       0.8945      1.00000
      7       1.6260      1.00000
      8       4.0352     -0.00000
      9       4.2790     -0.00000
     10       7.0542     -0.00000
     11       7.5406     -0.00000
     12       9.7326      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3081      1.00000
      2      -8.9025      1.00000
      3      -6.9445      1.00000
      4      -4.0409      1.00000
      5      -0.7849      1.00000
      6       3.1282     -0.00065
      7       5.4531     -0.00000
      8       7.3970     -0.00000
      9       7.5553     -0.00000
     10       9.2587      0.00000
     11       9.2649      0.00000
     12      10.2698      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3081      1.00000
      2      -8.9025      1.00000
      3      -6.9445      1.00000
      4      -4.0409      1.00000
      5      -0.7849      1.00000
      6       3.1282     -0.00065
      7       5.4531     -0.00000
      8       7.3970     -0.00000
      9       7.5553     -0.00000
     10       9.2587      0.00000
     11       9.2650      0.00000
     12      10.2705      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3081      1.00000
      2      -8.9025      1.00000
      3      -6.9445      1.00000
      4      -4.0409      1.00000
      5      -0.7849      1.00000
      6       3.1282     -0.00065
      7       5.4531     -0.00000
      8       7.3970     -0.00000
      9       7.5553     -0.00000
     10       9.2587      0.00000
     11       9.2649      0.00000
     12      10.2673      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8268      1.00000
      2      -7.4125      1.00000
      3      -5.4460      1.00000
      4      -2.5248      1.00000
      5       0.6753      1.00000
      6       4.0070     -0.00000
      7       4.9035     -0.00000
      8       5.8962     -0.00000
      9       6.7010     -0.00000
     10       7.4672     -0.00000
     11       7.6027     -0.00000
     12       8.7628      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8268      1.00000
      2      -7.4125      1.00000
      3      -5.4460      1.00000
      4      -2.5248      1.00000
      5       0.6753      1.00000
      6       4.0070     -0.00000
      7       4.9035     -0.00000
      8       5.8962     -0.00000
      9       6.7010     -0.00000
     10       7.4672     -0.00000
     11       7.6027     -0.00000
     12       8.7628      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8268      1.00000
      2      -7.4125      1.00000
      3      -5.4460      1.00000
      4      -2.5248      1.00000
      5       0.6753      1.00000
      6       4.0070     -0.00000
      7       4.9035     -0.00000
      8       5.8962     -0.00000
      9       6.7010     -0.00000
     10       7.4672     -0.00000
     11       7.6027     -0.00000
     12       8.7628      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8268      1.00000
      2      -7.4125      1.00000
      3      -5.4460      1.00000
      4      -2.5248      1.00000
      5       0.6753      1.00000
      6       4.0070     -0.00000
      7       4.9035     -0.00000
      8       5.8962     -0.00000
      9       6.7010     -0.00000
     10       7.4672     -0.00000
     11       7.6027     -0.00000
     12       8.7628      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8268      1.00000
      2      -7.4125      1.00000
      3      -5.4460      1.00000
      4      -2.5248      1.00000
      5       0.6753      1.00000
      6       4.0070     -0.00000
      7       4.9035     -0.00000
      8       5.8962     -0.00000
      9       6.7010     -0.00000
     10       7.4672     -0.00000
     11       7.6027     -0.00000
     12       8.7628      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8268      1.00000
      2      -7.4125      1.00000
      3      -5.4460      1.00000
      4      -2.5248      1.00000
      5       0.6753      1.00000
      6       4.0070     -0.00000
      7       4.9035     -0.00000
      8       5.8962     -0.00000
      9       6.7010     -0.00000
     10       7.4672     -0.00000
     11       7.6027     -0.00000
     12       8.7628      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5991      1.00000
      2      -5.1732      1.00000
      3      -3.2107      1.00000
      4      -0.4960      1.00000
      5       0.1977      1.00000
      6       1.6439      1.00000
      7       3.0295     -0.00508
      8       3.5752     -0.00000
      9       5.8295     -0.00000
     10       6.4478     -0.00000
     11       6.9450     -0.00000
     12       8.0594     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5991      1.00000
      2      -5.1732      1.00000
      3      -3.2107      1.00000
      4      -0.4960      1.00000
      5       0.1977      1.00000
      6       1.6439      1.00000
      7       3.0295     -0.00508
      8       3.5752     -0.00000
      9       5.8295     -0.00000
     10       6.4478     -0.00000
     11       6.9450     -0.00000
     12       8.0594     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5991      1.00000
      2      -5.1732      1.00000
      3      -3.2107      1.00000
      4      -0.4960      1.00000
      5       0.1977      1.00000
      6       1.6439      1.00000
      7       3.0295     -0.00508
      8       3.5752     -0.00000
      9       5.8295     -0.00000
     10       6.4478     -0.00000
     11       6.9450     -0.00000
     12       8.0594     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5991      1.00000
      2      -5.1732      1.00000
      3      -3.2107      1.00000
      4      -0.4960      1.00000
      5       0.1977      1.00000
      6       1.6439      1.00000
      7       3.0295     -0.00508
      8       3.5752     -0.00000
      9       5.8295     -0.00000
     10       6.4478     -0.00000
     11       6.9450     -0.00000
     12       8.0594     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5991      1.00000
      2      -5.1732      1.00000
      3      -3.2107      1.00000
      4      -0.4960      1.00000
      5       0.1977      1.00000
      6       1.6439      1.00000
      7       3.0295     -0.00508
      8       3.5752     -0.00000
      9       5.8295     -0.00000
     10       6.4478     -0.00000
     11       6.9450     -0.00000
     12       8.0594     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5991      1.00000
      2      -5.1732      1.00000
      3      -3.2107      1.00000
      4      -0.4960      1.00000
      5       0.1977      1.00000
      6       1.6439      1.00000
      7       3.0295     -0.00508
      8       3.5752     -0.00000
      9       5.8295     -0.00000
     10       6.4478     -0.00000
     11       6.9450     -0.00000
     12       8.0594     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -3.6036      1.00000
      3      -2.2463      1.00000
      4      -2.2062      1.00000
      5      -0.5882      1.00000
      6       0.2910      1.00000
      7       2.6658      0.24747
      8       3.0062     -0.00750
      9       5.3537     -0.00000
     10       5.9427     -0.00000
     11       6.3171     -0.00000
     12       7.5764     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -3.6036      1.00000
      3      -2.2463      1.00000
      4      -2.2062      1.00000
      5      -0.5882      1.00000
      6       0.2910      1.00000
      7       2.6658      0.24747
      8       3.0062     -0.00750
      9       5.3537     -0.00000
     10       5.9427     -0.00000
     11       6.3171     -0.00000
     12       7.5764     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -3.6036      1.00000
      3      -2.2463      1.00000
      4      -2.2062      1.00000
      5      -0.5882      1.00000
      6       0.2910      1.00000
      7       2.6658      0.24747
      8       3.0062     -0.00750
      9       5.3537     -0.00000
     10       5.9427     -0.00000
     11       6.3171     -0.00000
     12       7.5764     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9715      1.00000
      2      -5.5469      1.00000
      3      -3.5809      1.00000
      4      -0.6980      1.00000
      5       2.1141      1.00150
      6       2.9948     -0.00898
      7       3.3395     -0.00000
      8       4.4257     -0.00000
      9       4.4573     -0.00000
     10       5.8798     -0.00000
     11       6.5980     -0.00000
     12       6.7154     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9715      1.00000
      2      -5.5469      1.00000
      3      -3.5809      1.00000
      4      -0.6980      1.00000
      5       2.1141      1.00150
      6       2.9948     -0.00898
      7       3.3395     -0.00000
      8       4.4257     -0.00000
      9       4.4573     -0.00000
     10       5.8798     -0.00000
     11       6.5980     -0.00000
     12       6.7154     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9715      1.00000
      2      -5.5469      1.00000
      3      -3.5809      1.00000
      4      -0.6980      1.00000
      5       2.1141      1.00150
      6       2.9948     -0.00898
      7       3.3395     -0.00000
      8       4.4257     -0.00000
      9       4.4573     -0.00000
     10       5.8798     -0.00000
     11       6.5980     -0.00000
     12       6.7154     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3677      1.00000
      2      -2.9418      1.00000
      3      -1.0661      1.00000
      4      -1.0535      1.00000
      5       0.3546      1.00000
      6       1.7414      1.00000
      7       2.2348      1.01302
      8       2.5934      0.53844
      9       3.9006     -0.00000
     10       5.1543     -0.00000
     11       5.4041     -0.00000
     12       5.9542     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3677      1.00000
      2      -2.9418      1.00000
      3      -1.0661      1.00000
      4      -1.0535      1.00000
      5       0.3546      1.00000
      6       1.7414      1.00000
      7       2.2348      1.01301
      8       2.5934      0.53844
      9       3.9006     -0.00000
     10       5.1543     -0.00000
     11       5.4041     -0.00000
     12       5.9542     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3677      1.00000
      2      -2.9418      1.00000
      3      -1.0661      1.00000
      4      -1.0535      1.00000
      5       0.3546      1.00000
      6       1.7414      1.00000
      7       2.2348      1.01302
      8       2.5934      0.53844
      9       3.9006     -0.00000
     10       5.1543     -0.00000
     11       5.4041     -0.00000
     12       5.9542     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3677      1.00000
      2      -2.9418      1.00000
      3      -1.0661      1.00000
      4      -1.0535      1.00000
      5       0.3546      1.00000
      6       1.7414      1.00000
      7       2.2348      1.01302
      8       2.5934      0.53844
      9       3.9006     -0.00000
     10       5.1543     -0.00000
     11       5.4041     -0.00000
     12       5.9542     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3677      1.00000
      2      -2.9418      1.00000
      3      -1.0661      1.00000
      4      -1.0535      1.00000
      5       0.3546      1.00000
      6       1.7414      1.00000
      7       2.2348      1.01301
      8       2.5934      0.53844
      9       3.9006     -0.00000
     10       5.1543     -0.00000
     11       5.4041     -0.00000
     12       5.9542     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3677      1.00000
      2      -2.9418      1.00000
      3      -1.0661      1.00000
      4      -1.0535      1.00000
      5       0.3546      1.00000
      6       1.7414      1.00000
      7       2.2348      1.01301
      8       2.5934      0.53844
      9       3.9006     -0.00000
     10       5.1543     -0.00000
     11       5.4041     -0.00000
     12       5.9542     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4786      1.00000
      2      -1.3819      1.00000
      3      -1.3801      1.00000
      4      -0.1009      1.00000
      5      -0.0869      1.00000
      6      -0.0153      1.00000
      7       1.6143      1.00000
      8       1.6203      1.00000
      9       3.1084     -0.00102
     10       4.9113     -0.00000
     11       5.3009     -0.00000
     12       5.3034     -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
  8.086  13.804  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.804  23.559  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.559  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.527 -61.707  -0.000   0.004  -0.000   0.000  -0.036   0.000
-61.707  32.961   0.000  -0.010   0.000  -0.000   0.021  -0.000
 -0.000   0.000   2.125  -0.000  -0.000  -0.329   0.000   0.000
  0.004  -0.010  -0.000   1.656   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.125   0.000  -0.000  -0.329
  0.000  -0.000  -0.329   0.000   0.000   0.051  -0.000  -0.000
 -0.036   0.021   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.019   0.010  -0.000   0.002  -0.000   0.000  -0.000   0.000
  0.010  -0.005   0.000  -0.001   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time     79.6059: real time     80.1791
    FORNL :  cpu time      0.3278: real time      0.3326
    FORCOR:  cpu time      1.8780: real time      1.8893
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.123E-05 0.154E-06 0.157E+03   0.479E-13 0.299E-13 -.156E+03   0.164E-05 -.505E-06 -.133E+01
   0.245E-05 0.226E-05 0.539E+02   -.156E-12 -.951E-13 -.536E+02   -.237E-05 -.230E-05 -.327E+00
   -.870E-06 -.134E-05 -.537E+02   0.152E-12 0.990E-13 0.534E+02   0.117E-05 0.172E-05 0.285E+00
   -.285E-05 -.483E-06 -.157E+03   -.432E-13 -.289E-13 0.156E+03   0.262E-05 0.281E-06 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.399E-05 -.156E-06 0.851E-02   0.721E-15 0.484E-14 0.000E+00   0.306E-05 -.812E-06 -.968E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.031668
      1.42873      0.82488      2.35323        -0.000000      0.000000     -0.004561
      2.85746      1.64976      4.62112        -0.000000      0.000000     -0.017674
      0.00000      0.00000      6.96720        -0.000000      0.000000     -0.009433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.001732


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88495644 eV

  energy  without entropy=      -10.87874270  energy(sigma->0) =      -10.88288520
 
 d Force =-0.2270104E-04[-0.255E-04,-0.199E-04]  d Energy =-0.1713326E-04-0.557E-05
 d Force = 0.2573572E+00[ 0.257E+00, 0.257E+00]  d Ewald  = 0.2573572E+00-0.864E-09


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


    POTLOK:  cpu time      1.8748: real time      1.8864


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.204E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.3825
 eigenvalue spectrum of G is  7.3825


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


    WAVPRE:  cpu time      0.0053: real time      0.0749
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0336: real time      0.0338
    POTLOK:  cpu time      1.8797: real time      1.8914
    EDDIAG:  cpu time     97.1284: real time     97.9047
    CHARGE:  cpu time      0.1317: real time      0.1331
 writing wavefunctions
     LOOP+:  cpu time    676.8050: real time    682.5521


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


    POTLOK:  cpu time      0.6430: real time      0.6487
    SETDIJ:  cpu time      1.2369: real time      1.2423
    TRIAL :  cpu time     97.0004: real time     97.8024
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.0180: real time     99.8332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4325580E-03  (-0.3984347E-03)
 number of electron      12.0000000 magnetization      -0.0013748
 augmentation part       -0.0003428 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.83224776
  -Hartree energ DENC   =      -517.81176432
  -exchange      EXHF   =        26.54034061
  -V(xc)+E(xc)   XCENC  =       -66.87139122
  PAW double counting   =     80443.15744695   -80362.39279231
  entropy T*S    EENTRO =        -0.00625984
  eigenvalues    EBANDS =       -35.24177917
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88451865 eV

  energy without entropy =      -10.87825881  energy(sigma->0) =      -10.88243204
  exchange ACFDT corr.  =        -0.00759134  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2380: real time      1.2438
    TRIAL :  cpu time     97.1391: real time     97.9292
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.1534: real time     99.9561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2181586E-03  (-0.1877549E-03)
 number of electron      12.0000000 magnetization      -0.0013880
 augmentation part       -0.0003381 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.83224776
  -Hartree energ DENC   =      -517.98194075
  -exchange      EXHF   =        26.54171254
  -V(xc)+E(xc)   XCENC  =       -66.87091237
  PAW double counting   =     80447.38455722   -80366.61994804
  entropy T*S    EENTRO =        -0.00626306
  eigenvalues    EBANDS =       -35.07362648
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88473681 eV

  energy without entropy =      -10.87847375  energy(sigma->0) =      -10.88264912
  exchange ACFDT corr.  =        -0.00757908  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2360: real time      1.2417
    TRIAL :  cpu time     97.1553: real time     97.9479
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.1684: real time     99.9735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1400535E-03  (-0.1188311E-03)
 number of electron      12.0000000 magnetization      -0.0014045
 augmentation part       -0.0003328 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.83224776
  -Hartree energ DENC   =      -518.10685303
  -exchange      EXHF   =        26.54289486
  -V(xc)+E(xc)   XCENC  =       -66.87049759
  PAW double counting   =     80451.77449907   -80371.00985080
  entropy T*S    EENTRO =        -0.00626805
  eigenvalues    EBANDS =       -34.95048723
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88487687 eV

  energy without entropy =      -10.87860882  energy(sigma->0) =      -10.88278752
  exchange ACFDT corr.  =        -0.00757252  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2362: real time      1.2417
    TRIAL :  cpu time     96.9677: real time     97.7530
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     98.9810: real time     99.7784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6670832E-04  (-0.6146777E-04)
 number of electron      12.0000000 magnetization      -0.0014227
 augmentation part       -0.0003277 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.83224776
  -Hartree energ DENC   =      -518.11971362
  -exchange      EXHF   =        26.54330990
  -V(xc)+E(xc)   XCENC  =       -66.87035203
  PAW double counting   =     80454.01541953   -80373.25075360
  entropy T*S    EENTRO =        -0.00627094
  eigenvalues    EBANDS =       -34.93826662
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88494357 eV

  energy without entropy =      -10.87867264  energy(sigma->0) =      -10.88285326
  exchange ACFDT corr.  =        -0.00757400  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6479
    SETDIJ:  cpu time      1.2376: real time      1.2429
    TRIAL :  cpu time     96.8213: real time     97.6099
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1317: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     98.8353: real time     99.6359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4636840E-04  (-0.3404496E-04)
 number of electron      12.0000000 magnetization      -0.0014418
 augmentation part       -0.0003237 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.83224776
  -Hartree energ DENC   =      -518.07328701
  -exchange      EXHF   =        26.54318104
  -V(xc)+E(xc)   XCENC  =       -66.87039668
  PAW double counting   =     80454.44545694   -80373.68077158
  entropy T*S    EENTRO =        -0.00627091
  eigenvalues    EBANDS =       -34.98458264
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88498994 eV

  energy without entropy =      -10.87871903  energy(sigma->0) =      -10.88289964
  exchange ACFDT corr.  =        -0.00757708  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2382: real time      1.2435
    TRIAL :  cpu time     97.1964: real time     97.9811
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.2109: real time    100.0077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2103671E-04  (-0.2290616E-04)
 number of electron      12.0000000 magnetization      -0.0014615
 augmentation part       -0.0003210 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.83224776
  -Hartree energ DENC   =      -518.03787395
  -exchange      EXHF   =        26.54293849
  -V(xc)+E(xc)   XCENC  =       -66.87048168
  PAW double counting   =     80454.23423741   -80373.46949648
  entropy T*S    EENTRO =        -0.00626939
  eigenvalues    EBANDS =       -35.01974478
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88501098 eV

  energy without entropy =      -10.87874159  energy(sigma->0) =      -10.88292118
  exchange ACFDT corr.  =        -0.00757801  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2171: real time      1.2224
    TRIAL :  cpu time     97.1180: real time     97.9000
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.1121: real time     99.9061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1741997E-04  (-0.1131336E-04)
 number of electron      12.0000000 magnetization      -0.0014818
 augmentation part       -0.0003197 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.83224776
  -Hartree energ DENC   =      -518.03532842
  -exchange      EXHF   =        26.54280447
  -V(xc)+E(xc)   XCENC  =       -66.87052939
  PAW double counting   =     80454.09611237   -80373.33134134
  entropy T*S    EENTRO =        -0.00626800
  eigenvalues    EBANDS =       -35.02215761
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88502840 eV

  energy without entropy =      -10.87876040  energy(sigma->0) =      -10.88293907
  exchange ACFDT corr.  =        -0.00757686  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6478
    SETDIJ:  cpu time      1.2382: real time      1.2436
    TRIAL :  cpu time     97.2569: real time     98.0501
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.9499: real time     97.7104
    CHARGE:  cpu time      0.1311: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time    196.2210: real time    197.7869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7755749E-05  (-0.7549579E-05)
 number of electron      12.0000000 magnetization      -0.0015025
 augmentation part       -0.0003192 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.83224776
  -Hartree energ DENC   =      -518.04646891
  -exchange      EXHF   =        26.54275443
  -V(xc)+E(xc)   XCENC  =       -66.87054370
  PAW double counting   =     80453.52833061   -80372.76354998
  entropy T*S    EENTRO =        -0.00626779
  eigenvalues    EBANDS =       -35.01098387
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88503616 eV

  energy without entropy =      -10.87876836  energy(sigma->0) =      -10.88294689
  exchange ACFDT corr.  =        -0.00757523  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8645


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4880       2 -70.3801       3 -70.3727       4 -70.4706
 
 
 
 E-fermi :   2.6030     XC(G=0):  -4.7699     alpha+bet : -8.1680

 Fermi energy:         2.6030091930

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4207      1.00000
      2     -10.0214      1.00000
      3      -8.0677      1.00000
      4      -5.1859      1.00000
      5      -1.9122      1.00000
      6       2.0508      1.00033
      7       4.5246     -0.00000
      8       6.5210     -0.00000
      9       6.7342     -0.00000
     10      10.8511      0.00000
     11      10.8818      0.00000
     12      15.4653      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0508      1.00000
      2      -9.6495      1.00000
      3      -7.6928      1.00000
      4      -4.8014      1.00000
      5      -1.5337      1.00000
      6       2.4259      1.00961
      7       4.8417     -0.00000
      8       6.8285     -0.00000
      9       7.0336     -0.00000
     10      10.9071      0.00000
     11      11.1416      0.00000
     12      11.5572      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0508      1.00000
      2      -9.6495      1.00000
      3      -7.6928      1.00000
      4      -4.8014      1.00000
      5      -1.5337      1.00000
      6       2.4259      1.00961
      7       4.8417     -0.00000
      8       6.8285     -0.00000
      9       7.0336     -0.00000
     10      10.9071      0.00000
     11      11.1416      0.00000
     12      11.5572      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0508      1.00000
      2      -9.6495      1.00000
      3      -7.6928      1.00000
      4      -4.8014      1.00000
      5      -1.5337      1.00000
      6       2.4259      1.00961
      7       4.8417     -0.00000
      8       6.8285     -0.00000
      9       7.0336     -0.00000
     10      10.9071      0.00000
     11      11.1416      0.00000
     12      11.5572      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9407      1.00000
      2      -8.5331      1.00000
      3      -6.5684      1.00000
      4      -3.6539      1.00000
      5      -0.4109      1.00000
      6       3.4551     -0.00000
      7       5.6847     -0.00000
      8       6.5945     -0.00000
      9       7.7351     -0.00000
     10       7.8851     -0.00000
     11       8.1193      0.00000
     12       9.5422      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9407      1.00000
      2      -8.5331      1.00000
      3      -6.5684      1.00000
      4      -3.6539      1.00000
      5      -0.4109      1.00000
      6       3.4551     -0.00000
      7       5.6847     -0.00000
      8       6.5945     -0.00000
      9       7.7351     -0.00000
     10       7.8851     -0.00000
     11       8.1193      0.00000
     12       9.5422      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9407      1.00000
      2      -8.5331      1.00000
      3      -6.5684      1.00000
      4      -3.6539      1.00000
      5      -0.4109      1.00000
      6       3.4551     -0.00000
      7       5.6847     -0.00000
      8       6.5945     -0.00000
      9       7.7351     -0.00000
     10       7.8851     -0.00000
     11       8.1193      0.00000
     12       9.5422      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.6691      1.00000
      3      -4.6956      1.00000
      4      -1.7787      1.00000
      5       1.2062      1.00000
      6       2.1418      1.00259
      7       3.4627     -0.00000
      8       5.2139     -0.00000
      9       5.4101     -0.00000
     10       7.4014     -0.00000
     11       7.9007     -0.00000
     12       9.3191      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.6691      1.00000
      3      -4.6956      1.00000
      4      -1.7787      1.00000
      5       1.2062      1.00000
      6       2.1418      1.00259
      7       3.4627     -0.00000
      8       5.2139     -0.00000
      9       5.4101     -0.00000
     10       7.4014     -0.00000
     11       7.9007     -0.00000
     12       9.2859      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0877      1.00000
      2      -6.6691      1.00000
      3      -4.6956      1.00000
      4      -1.7787      1.00000
      5       1.2062      1.00000
      6       2.1418      1.00259
      7       3.4627     -0.00000
      8       5.2139     -0.00000
      9       5.4101     -0.00000
     10       7.4014     -0.00000
     11       7.9007     -0.00000
     12       9.4953      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.0590      1.00000
      3      -2.1649      1.00000
      4      -2.1365      1.00000
      5      -0.7303      1.00000
      6       0.8983      1.00000
      7       1.6291      1.00000
      8       4.0379     -0.00000
      9       4.2841     -0.00000
     10       7.0570     -0.00000
     11       7.5461     -0.00000
     12       9.7297      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.0590      1.00000
      3      -2.1649      1.00000
      4      -2.1365      1.00000
      5      -0.7303      1.00000
      6       0.8983      1.00000
      7       1.6291      1.00000
      8       4.0379     -0.00000
      9       4.2841     -0.00000
     10       7.0570     -0.00000
     11       7.5461     -0.00000
     12       9.7297      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.0590      1.00000
      3      -2.1649      1.00000
      4      -2.1365      1.00000
      5      -0.7303      1.00000
      6       0.8983      1.00000
      7       1.6291      1.00000
      8       4.0379     -0.00000
      9       4.2841     -0.00000
     10       7.0570     -0.00000
     11       7.5461     -0.00000
     12       9.7297      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3108      1.00000
      2      -8.9054      1.00000
      3      -6.9433      1.00000
      4      -4.0356      1.00000
      5      -0.7825      1.00000
      6       3.1346     -0.00057
      7       5.4553     -0.00000
      8       7.3971     -0.00000
      9       7.5574     -0.00000
     10       9.2575      0.00000
     11       9.2622      0.00000
     12      10.2658      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3108      1.00000
      2      -8.9054      1.00000
      3      -6.9433      1.00000
      4      -4.0356      1.00000
      5      -0.7825      1.00000
      6       3.1346     -0.00057
      7       5.4553     -0.00000
      8       7.3971     -0.00000
      9       7.5574     -0.00000
     10       9.2575      0.00000
     11       9.2622      0.00000
     12      10.2662      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3108      1.00000
      2      -8.9054      1.00000
      3      -6.9433      1.00000
      4      -4.0356      1.00000
      5      -0.7825      1.00000
      6       3.1346     -0.00057
      7       5.4553     -0.00000
      8       7.3971     -0.00000
      9       7.5574     -0.00000
     10       9.2575      0.00000
     11       9.2622      0.00000
     12      10.2658      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8296      1.00000
      2      -7.4154      1.00000
      3      -5.4447      1.00000
      4      -2.5194      1.00000
      5       0.6776      1.00000
      6       4.0080     -0.00000
      7       4.9048     -0.00000
      8       5.8940     -0.00000
      9       6.7026     -0.00000
     10       7.4663     -0.00000
     11       7.6017     -0.00000
     12       8.7617      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8296      1.00000
      2      -7.4154      1.00000
      3      -5.4447      1.00000
      4      -2.5194      1.00000
      5       0.6776      1.00000
      6       4.0080     -0.00000
      7       4.9048     -0.00000
      8       5.8940     -0.00000
      9       6.7026     -0.00000
     10       7.4663     -0.00000
     11       7.6017     -0.00000
     12       8.7617      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8296      1.00000
      2      -7.4154      1.00000
      3      -5.4447      1.00000
      4      -2.5194      1.00000
      5       0.6776      1.00000
      6       4.0080     -0.00000
      7       4.9048     -0.00000
      8       5.8940     -0.00000
      9       6.7026     -0.00000
     10       7.4663     -0.00000
     11       7.6017     -0.00000
     12       8.7617      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8296      1.00000
      2      -7.4154      1.00000
      3      -5.4447      1.00000
      4      -2.5194      1.00000
      5       0.6776      1.00000
      6       4.0080     -0.00000
      7       4.9048     -0.00000
      8       5.8940     -0.00000
      9       6.7026     -0.00000
     10       7.4663     -0.00000
     11       7.6017     -0.00000
     12       8.7617      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8296      1.00000
      2      -7.4154      1.00000
      3      -5.4447      1.00000
      4      -2.5194      1.00000
      5       0.6776      1.00000
      6       4.0080     -0.00000
      7       4.9048     -0.00000
      8       5.8940     -0.00000
      9       6.7026     -0.00000
     10       7.4663     -0.00000
     11       7.6017     -0.00000
     12       8.7617      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8296      1.00000
      2      -7.4154      1.00000
      3      -5.4447      1.00000
      4      -2.5194      1.00000
      5       0.6776      1.00000
      6       4.0080     -0.00000
      7       4.9048     -0.00000
      8       5.8940     -0.00000
      9       6.7026     -0.00000
     10       7.4663     -0.00000
     11       7.6017     -0.00000
     12       8.7617      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6019      1.00000
      2      -5.1762      1.00000
      3      -3.2096      1.00000
      4      -0.4928      1.00000
      5       0.1964      1.00000
      6       1.6417      1.00000
      7       3.0314     -0.00496
      8       3.5766     -0.00000
      9       5.8310     -0.00000
     10       6.4515     -0.00000
     11       6.9467     -0.00000
     12       8.0587     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6019      1.00000
      2      -5.1762      1.00000
      3      -3.2096      1.00000
      4      -0.4928      1.00000
      5       0.1964      1.00000
      6       1.6417      1.00000
      7       3.0314     -0.00496
      8       3.5766     -0.00000
      9       5.8310     -0.00000
     10       6.4515     -0.00000
     11       6.9467     -0.00000
     12       8.0587     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6019      1.00000
      2      -5.1762      1.00000
      3      -3.2096      1.00000
      4      -0.4928      1.00000
      5       0.1964      1.00000
      6       1.6417      1.00000
      7       3.0314     -0.00496
      8       3.5766     -0.00000
      9       5.8310     -0.00000
     10       6.4515     -0.00000
     11       6.9467     -0.00000
     12       8.0587     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6019      1.00000
      2      -5.1762      1.00000
      3      -3.2096      1.00000
      4      -0.4928      1.00000
      5       0.1964      1.00000
      6       1.6417      1.00000
      7       3.0314     -0.00496
      8       3.5766     -0.00000
      9       5.8310     -0.00000
     10       6.4515     -0.00000
     11       6.9467     -0.00000
     12       8.0587     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6019      1.00000
      2      -5.1762      1.00000
      3      -3.2096      1.00000
      4      -0.4928      1.00000
      5       0.1964      1.00000
      6       1.6417      1.00000
      7       3.0314     -0.00496
      8       3.5766     -0.00000
      9       5.8310     -0.00000
     10       6.4515     -0.00000
     11       6.9467     -0.00000
     12       8.0587     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6019      1.00000
      2      -5.1762      1.00000
      3      -3.2096      1.00000
      4      -0.4928      1.00000
      5       0.1964      1.00000
      6       1.6417      1.00000
      7       3.0314     -0.00496
      8       3.5766     -0.00000
      9       5.8310     -0.00000
     10       6.4515     -0.00000
     11       6.9467     -0.00000
     12       8.0587     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6458      1.00000
      2      -3.6066      1.00000
      3      -2.2491      1.00000
      4      -2.2098      1.00000
      5      -0.5879      1.00000
      6       0.2930      1.00000
      7       2.6718      0.22945
      8       3.0112     -0.00710
      9       5.3544     -0.00000
     10       5.9453     -0.00000
     11       6.3157     -0.00000
     12       7.5740     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6458      1.00000
      2      -3.6066      1.00000
      3      -2.2491      1.00000
      4      -2.2098      1.00000
      5      -0.5879      1.00000
      6       0.2930      1.00000
      7       2.6718      0.22946
      8       3.0112     -0.00710
      9       5.3544     -0.00000
     10       5.9453     -0.00000
     11       6.3157     -0.00000
     12       7.5740     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6458      1.00000
      2      -3.6066      1.00000
      3      -2.2491      1.00000
      4      -2.2098      1.00000
      5      -0.5879      1.00000
      6       0.2930      1.00000
      7       2.6718      0.22945
      8       3.0112     -0.00710
      9       5.3544     -0.00000
     10       5.9453     -0.00000
     11       6.3157     -0.00000
     12       7.5740     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.5499      1.00000
      3      -3.5798      1.00000
      4      -0.6928      1.00000
      5       2.1144      1.00147
      6       2.9921     -0.00963
      7       3.3383     -0.00000
      8       4.4229     -0.00000
      9       4.4544     -0.00000
     10       5.8806     -0.00000
     11       6.6040     -0.00000
     12       6.7171     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.5499      1.00000
      3      -3.5798      1.00000
      4      -0.6928      1.00000
      5       2.1144      1.00147
      6       2.9921     -0.00963
      7       3.3383     -0.00000
      8       4.4229     -0.00000
      9       4.4544     -0.00000
     10       5.8806     -0.00000
     11       6.6040     -0.00000
     12       6.7171     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9743      1.00000
      2      -5.5499      1.00000
      3      -3.5798      1.00000
      4      -0.6928      1.00000
      5       2.1144      1.00147
      6       2.9921     -0.00963
      7       3.3383     -0.00000
      8       4.4229     -0.00000
      9       4.4544     -0.00000
     10       5.8806     -0.00000
     11       6.6040     -0.00000
     12       6.7171     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3707      1.00000
      2      -2.9450      1.00000
      3      -1.0648      1.00000
      4      -1.0572      1.00000
      5       0.3522      1.00000
      6       1.7431      1.00000
      7       2.2340      1.01263
      8       2.5938      0.54115
      9       3.8998     -0.00000
     10       5.1568     -0.00000
     11       5.4073     -0.00000
     12       5.9570     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3707      1.00000
      2      -2.9450      1.00000
      3      -1.0648      1.00000
      4      -1.0572      1.00000
      5       0.3522      1.00000
      6       1.7431      1.00000
      7       2.2340      1.01263
      8       2.5938      0.54115
      9       3.8998     -0.00000
     10       5.1568     -0.00000
     11       5.4073     -0.00000
     12       5.9570     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3707      1.00000
      2      -2.9450      1.00000
      3      -1.0648      1.00000
      4      -1.0572      1.00000
      5       0.3522      1.00000
      6       1.7431      1.00000
      7       2.2340      1.01263
      8       2.5938      0.54114
      9       3.8998     -0.00000
     10       5.1568     -0.00000
     11       5.4073     -0.00000
     12       5.9570     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3707      1.00000
      2      -2.9450      1.00000
      3      -1.0648      1.00000
      4      -1.0572      1.00000
      5       0.3522      1.00000
      6       1.7431      1.00000
      7       2.2340      1.01263
      8       2.5938      0.54114
      9       3.8998     -0.00000
     10       5.1568     -0.00000
     11       5.4073     -0.00000
     12       5.9570     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3707      1.00000
      2      -2.9450      1.00000
      3      -1.0648      1.00000
      4      -1.0572      1.00000
      5       0.3522      1.00000
      6       1.7431      1.00000
      7       2.2340      1.01263
      8       2.5938      0.54114
      9       3.8998     -0.00000
     10       5.1568     -0.00000
     11       5.4073     -0.00000
     12       5.9570     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3707      1.00000
      2      -2.9450      1.00000
      3      -1.0648      1.00000
      4      -1.0572      1.00000
      5       0.3522      1.00000
      6       1.7431      1.00000
      7       2.2340      1.01263
      8       2.5938      0.54115
      9       3.8998     -0.00000
     10       5.1568     -0.00000
     11       5.4073     -0.00000
     12       5.9570     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4817      1.00000
      2      -1.3842      1.00000
      3      -1.3840      1.00000
      4      -0.0997      1.00000
      5      -0.0949      1.00000
      6      -0.0185      1.00000
      7       1.6139      1.00000
      8       1.6217      1.00000
      9       3.1108     -0.00098
     10       4.9164     -0.00000
     11       5.3029     -0.00000
     12       5.3124     -0.00000
 Fermi energy:         2.6030091930

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4214      1.00000
      2     -10.0221      1.00000
      3      -8.0685      1.00000
      4      -5.1869      1.00000
      5      -1.9128      1.00000
      6       2.0502      1.00032
      7       4.5244     -0.00000
      8       6.5209     -0.00000
      9       6.7339     -0.00000
     10      10.8508      0.00000
     11      10.8815      0.00000
     12      15.5005      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0515      1.00000
      2      -9.6502      1.00000
      3      -7.6937      1.00000
      4      -4.8024      1.00000
      5      -1.5343      1.00000
      6       2.4253      1.01009
      7       4.8415     -0.00000
      8       6.8283     -0.00000
      9       7.0333     -0.00000
     10      10.9067      0.00000
     11      11.1414      0.00000
     12      11.5567      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0515      1.00000
      2      -9.6502      1.00000
      3      -7.6937      1.00000
      4      -4.8024      1.00000
      5      -1.5343      1.00000
      6       2.4253      1.01009
      7       4.8415     -0.00000
      8       6.8283     -0.00000
      9       7.0333     -0.00000
     10      10.9067      0.00000
     11      11.1414      0.00000
     12      11.5567      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0515      1.00000
      2      -9.6502      1.00000
      3      -7.6937      1.00000
      4      -4.8024      1.00000
      5      -1.5343      1.00000
      6       2.4253      1.01009
      7       4.8415     -0.00000
      8       6.8283     -0.00000
      9       7.0333     -0.00000
     10      10.9067      0.00000
     11      11.1414      0.00000
     12      11.5567      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9414      1.00000
      2      -8.5338      1.00000
      3      -6.5693      1.00000
      4      -3.6550      1.00000
      5      -0.4116      1.00000
      6       3.4545     -0.00000
      7       5.6844     -0.00000
      8       6.5940     -0.00000
      9       7.7348     -0.00000
     10       7.8847     -0.00000
     11       8.1190      0.00000
     12       9.5415      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9414      1.00000
      2      -8.5338      1.00000
      3      -6.5693      1.00000
      4      -3.6550      1.00000
      5      -0.4116      1.00000
      6       3.4545     -0.00000
      7       5.6844     -0.00000
      8       6.5940     -0.00000
      9       7.7348     -0.00000
     10       7.8847     -0.00000
     11       8.1190      0.00000
     12       9.5415      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9414      1.00000
      2      -8.5338      1.00000
      3      -6.5693      1.00000
      4      -3.6550      1.00000
      5      -0.4116      1.00000
      6       3.4545     -0.00000
      7       5.6844     -0.00000
      8       6.5940     -0.00000
      9       7.7348     -0.00000
     10       7.8847     -0.00000
     11       8.1190      0.00000
     12       9.5415      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0884      1.00000
      2      -6.6698      1.00000
      3      -4.6966      1.00000
      4      -1.7799      1.00000
      5       1.2054      1.00000
      6       2.1412      1.00256
      7       3.4620     -0.00000
      8       5.2131     -0.00000
      9       5.4094     -0.00000
     10       7.4012     -0.00000
     11       7.8997     -0.00000
     12       9.2769      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0884      1.00000
      2      -6.6698      1.00000
      3      -4.6966      1.00000
      4      -1.7799      1.00000
      5       1.2054      1.00000
      6       2.1412      1.00256
      7       3.4620     -0.00000
      8       5.2131     -0.00000
      9       5.4094     -0.00000
     10       7.4012     -0.00000
     11       7.8997     -0.00000
     12       9.2772      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0884      1.00000
      2      -6.6698      1.00000
      3      -4.6966      1.00000
      4      -1.7799      1.00000
      5       1.2054      1.00000
      6       2.1412      1.00256
      7       3.4620     -0.00000
      8       5.2131     -0.00000
      9       5.4094     -0.00000
     10       7.4012     -0.00000
     11       7.8997     -0.00000
     12       9.2796      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4860      1.00000
      2      -4.0598      1.00000
      3      -2.1658      1.00000
      4      -2.1374      1.00000
      5      -0.7311      1.00000
      6       0.8974      1.00000
      7       1.6274      1.00000
      8       4.0370     -0.00000
      9       4.2831     -0.00000
     10       7.0563     -0.00000
     11       7.5455     -0.00000
     12       9.7290      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4860      1.00000
      2      -4.0598      1.00000
      3      -2.1658      1.00000
      4      -2.1374      1.00000
      5      -0.7311      1.00000
      6       0.8974      1.00000
      7       1.6274      1.00000
      8       4.0370     -0.00000
      9       4.2831     -0.00000
     10       7.0563     -0.00000
     11       7.5455     -0.00000
     12       9.7290      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4860      1.00000
      2      -4.0598      1.00000
      3      -2.1658      1.00000
      4      -2.1374      1.00000
      5      -0.7311      1.00000
      6       0.8974      1.00000
      7       1.6274      1.00000
      8       4.0370     -0.00000
      9       4.2831     -0.00000
     10       7.0563     -0.00000
     11       7.5455     -0.00000
     12       9.7290      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -8.9061      1.00000
      3      -6.9442      1.00000
      4      -4.0367      1.00000
      5      -0.7831      1.00000
      6       3.1341     -0.00057
      7       5.4550     -0.00000
      8       7.3970     -0.00000
      9       7.5570     -0.00000
     10       9.2570      0.00000
     11       9.2617      0.00000
     12      10.2660      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -8.9061      1.00000
      3      -6.9442      1.00000
      4      -4.0367      1.00000
      5      -0.7831      1.00000
      6       3.1341     -0.00057
      7       5.4550     -0.00000
      8       7.3970     -0.00000
      9       7.5570     -0.00000
     10       9.2570      0.00000
     11       9.2617      0.00000
     12      10.2664      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -8.9061      1.00000
      3      -6.9442      1.00000
      4      -4.0367      1.00000
      5      -0.7831      1.00000
      6       3.1341     -0.00057
      7       5.4550     -0.00000
      8       7.3970     -0.00000
      9       7.5570     -0.00000
     10       9.2570      0.00000
     11       9.2617      0.00000
     12      10.2651      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8303      1.00000
      2      -7.4162      1.00000
      3      -5.4457      1.00000
      4      -2.5206      1.00000
      5       0.6768      1.00000
      6       4.0075     -0.00000
      7       4.9041     -0.00000
      8       5.8935     -0.00000
      9       6.7023     -0.00000
     10       7.4657     -0.00000
     11       7.6009     -0.00000
     12       8.7613      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8303      1.00000
      2      -7.4162      1.00000
      3      -5.4457      1.00000
      4      -2.5206      1.00000
      5       0.6768      1.00000
      6       4.0075     -0.00000
      7       4.9041     -0.00000
      8       5.8935     -0.00000
      9       6.7023     -0.00000
     10       7.4657     -0.00000
     11       7.6009     -0.00000
     12       8.7613      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8303      1.00000
      2      -7.4162      1.00000
      3      -5.4457      1.00000
      4      -2.5206      1.00000
      5       0.6768      1.00000
      6       4.0075     -0.00000
      7       4.9041     -0.00000
      8       5.8935     -0.00000
      9       6.7023     -0.00000
     10       7.4657     -0.00000
     11       7.6009     -0.00000
     12       8.7613      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8303      1.00000
      2      -7.4162      1.00000
      3      -5.4457      1.00000
      4      -2.5206      1.00000
      5       0.6768      1.00000
      6       4.0075     -0.00000
      7       4.9041     -0.00000
      8       5.8935     -0.00000
      9       6.7023     -0.00000
     10       7.4657     -0.00000
     11       7.6009     -0.00000
     12       8.7613      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8303      1.00000
      2      -7.4162      1.00000
      3      -5.4457      1.00000
      4      -2.5206      1.00000
      5       0.6768      1.00000
      6       4.0075     -0.00000
      7       4.9041     -0.00000
      8       5.8935     -0.00000
      9       6.7023     -0.00000
     10       7.4657     -0.00000
     11       7.6009     -0.00000
     12       8.7613      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8303      1.00000
      2      -7.4162      1.00000
      3      -5.4457      1.00000
      4      -2.5206      1.00000
      5       0.6768      1.00000
      6       4.0075     -0.00000
      7       4.9041     -0.00000
      8       5.8935     -0.00000
      9       6.7023     -0.00000
     10       7.4657     -0.00000
     11       7.6009     -0.00000
     12       8.7613      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6027      1.00000
      2      -5.1770      1.00000
      3      -3.2106      1.00000
      4      -0.4939      1.00000
      5       0.1954      1.00000
      6       1.6411      1.00000
      7       3.0305     -0.00504
      8       3.5756     -0.00000
      9       5.8302     -0.00000
     10       6.4506     -0.00000
     11       6.9459     -0.00000
     12       8.0581     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6027      1.00000
      2      -5.1770      1.00000
      3      -3.2106      1.00000
      4      -0.4939      1.00000
      5       0.1954      1.00000
      6       1.6411      1.00000
      7       3.0305     -0.00504
      8       3.5756     -0.00000
      9       5.8302     -0.00000
     10       6.4506     -0.00000
     11       6.9459     -0.00000
     12       8.0581     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6027      1.00000
      2      -5.1770      1.00000
      3      -3.2106      1.00000
      4      -0.4939      1.00000
      5       0.1954      1.00000
      6       1.6411      1.00000
      7       3.0305     -0.00504
      8       3.5756     -0.00000
      9       5.8302     -0.00000
     10       6.4506     -0.00000
     11       6.9459     -0.00000
     12       8.0581     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6027      1.00000
      2      -5.1770      1.00000
      3      -3.2106      1.00000
      4      -0.4939      1.00000
      5       0.1954      1.00000
      6       1.6411      1.00000
      7       3.0305     -0.00504
      8       3.5756     -0.00000
      9       5.8302     -0.00000
     10       6.4506     -0.00000
     11       6.9459     -0.00000
     12       8.0581     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6027      1.00000
      2      -5.1770      1.00000
      3      -3.2106      1.00000
      4      -0.4939      1.00000
      5       0.1954      1.00000
      6       1.6411      1.00000
      7       3.0305     -0.00504
      8       3.5756     -0.00000
      9       5.8302     -0.00000
     10       6.4506     -0.00000
     11       6.9459     -0.00000
     12       8.0581     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6027      1.00000
      2      -5.1770      1.00000
      3      -3.2106      1.00000
      4      -0.4939      1.00000
      5       0.1954      1.00000
      6       1.6411      1.00000
      7       3.0305     -0.00504
      8       3.5756     -0.00000
      9       5.8302     -0.00000
     10       6.4506     -0.00000
     11       6.9459     -0.00000
     12       8.0581     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.6072      1.00000
      3      -2.2502      1.00000
      4      -2.2103      1.00000
      5      -0.5887      1.00000
      6       0.2918      1.00000
      7       2.6695      0.23665
      8       3.0106     -0.00717
      9       5.3533     -0.00000
     10       5.9449     -0.00000
     11       6.3151     -0.00000
     12       7.5733     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.6072      1.00000
      3      -2.2502      1.00000
      4      -2.2103      1.00000
      5      -0.5887      1.00000
      6       0.2918      1.00000
      7       2.6695      0.23666
      8       3.0106     -0.00717
      9       5.3533     -0.00000
     10       5.9449     -0.00000
     11       6.3151     -0.00000
     12       7.5733     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.6072      1.00000
      3      -2.2502      1.00000
      4      -2.2103      1.00000
      5      -0.5887      1.00000
      6       0.2918      1.00000
      7       2.6695      0.23666
      8       3.0106     -0.00717
      9       5.3533     -0.00000
     10       5.9449     -0.00000
     11       6.3151     -0.00000
     12       7.5733     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9751      1.00000
      2      -5.5507      1.00000
      3      -3.5808      1.00000
      4      -0.6941      1.00000
      5       2.1134      1.00144
      6       2.9914     -0.00973
      7       3.3376     -0.00000
      8       4.4219     -0.00000
      9       4.4538     -0.00000
     10       5.8797     -0.00000
     11       6.6033     -0.00000
     12       6.7163     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9751      1.00000
      2      -5.5507      1.00000
      3      -3.5808      1.00000
      4      -0.6941      1.00000
      5       2.1134      1.00144
      6       2.9914     -0.00973
      7       3.3376     -0.00000
      8       4.4219     -0.00000
      9       4.4538     -0.00000
     10       5.8797     -0.00000
     11       6.6033     -0.00000
     12       6.7163     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9751      1.00000
      2      -5.5507      1.00000
      3      -3.5808      1.00000
      4      -0.6941      1.00000
      5       2.1134      1.00144
      6       2.9914     -0.00973
      7       3.3376     -0.00000
      8       4.4219     -0.00000
      9       4.4538     -0.00000
     10       5.8797     -0.00000
     11       6.6033     -0.00000
     12       6.7163     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3715      1.00000
      2      -2.9458      1.00000
      3      -1.0659      1.00000
      4      -1.0582      1.00000
      5       0.3512      1.00000
      6       1.7422      1.00000
      7       2.2332      1.01250
      8       2.5921      0.54778
      9       3.8991     -0.00000
     10       5.1558     -0.00000
     11       5.4065     -0.00000
     12       5.9557     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3715      1.00000
      2      -2.9458      1.00000
      3      -1.0659      1.00000
      4      -1.0582      1.00000
      5       0.3512      1.00000
      6       1.7422      1.00000
      7       2.2332      1.01250
      8       2.5921      0.54779
      9       3.8991     -0.00000
     10       5.1558     -0.00000
     11       5.4065     -0.00000
     12       5.9557     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3715      1.00000
      2      -2.9458      1.00000
      3      -1.0659      1.00000
      4      -1.0582      1.00000
      5       0.3512      1.00000
      6       1.7422      1.00000
      7       2.2332      1.01250
      8       2.5921      0.54778
      9       3.8991     -0.00000
     10       5.1558     -0.00000
     11       5.4065     -0.00000
     12       5.9557     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3715      1.00000
      2      -2.9458      1.00000
      3      -1.0659      1.00000
      4      -1.0582      1.00000
      5       0.3512      1.00000
      6       1.7422      1.00000
      7       2.2332      1.01250
      8       2.5921      0.54778
      9       3.8991     -0.00000
     10       5.1558     -0.00000
     11       5.4065     -0.00000
     12       5.9557     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3715      1.00000
      2      -2.9458      1.00000
      3      -1.0659      1.00000
      4      -1.0582      1.00000
      5       0.3512      1.00000
      6       1.7422      1.00000
      7       2.2332      1.01250
      8       2.5921      0.54779
      9       3.8991     -0.00000
     10       5.1558     -0.00000
     11       5.4065     -0.00000
     12       5.9557     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3715      1.00000
      2      -2.9458      1.00000
      3      -1.0659      1.00000
      4      -1.0582      1.00000
      5       0.3512      1.00000
      6       1.7422      1.00000
      7       2.2332      1.01250
      8       2.5921      0.54778
      9       3.8991     -0.00000
     10       5.1558     -0.00000
     11       5.4065     -0.00000
     12       5.9557     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4829      1.00000
      2      -1.3850      1.00000
      3      -1.3848      1.00000
      4      -0.1006      1.00000
      5      -0.0957      1.00000
      6      -0.0200      1.00000
      7       1.6132      1.00000
      8       1.6210      1.00000
      9       3.1095     -0.00101
     10       4.9143     -0.00000
     11       5.3020     -0.00000
     12       5.3115     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.529 -61.709   0.000   0.011  -0.000  -0.000  -0.037   0.000
-61.709  32.962  -0.000  -0.014   0.000   0.000   0.021  -0.000
  0.000  -0.000   2.125   0.000  -0.000  -0.329  -0.000   0.000
  0.011  -0.014   0.000   1.658  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.125   0.000   0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.037   0.021  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.023   0.012   0.000   0.002  -0.000  -0.000  -0.000   0.000
  0.012  -0.006  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.002  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.5812: real time     80.1489
    FORNL :  cpu time      0.3284: real time      0.3330
    FORCOR:  cpu time      1.8789: real time      1.8897
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.510E-06 -.399E-06 0.157E+03   0.449E-13 0.318E-13 -.156E+03   0.144E-06 0.533E-06 -.134E+01
   0.210E-05 0.183E-06 0.540E+02   -.153E-12 -.935E-13 -.536E+02   -.214E-05 0.744E-06 -.326E+00
   0.139E-05 -.186E-05 -.537E+02   0.150E-12 0.898E-13 0.534E+02   -.179E-05 0.260E-05 0.287E+00
   -.205E-05 0.743E-06 -.157E+03   -.415E-13 -.232E-13 0.156E+03   0.176E-05 -.757E-06 0.140E+01
 -----------------------------------------------------------------------------------------------
   -.595E-06 -.241E-05 -.582E-02   0.721E-15 0.484E-14 0.000E+00   -.204E-05 0.312E-05 0.212E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.025860
      1.42873      0.82488      2.35212         0.000000      0.000001     -0.002073
      2.85746      1.64976      4.61909        -0.000000      0.000000     -0.019432
      0.00000      0.00000      6.96237        -0.000001     -0.000001     -0.004355
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000001      0.017344


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88503616 eV

  energy  without entropy=      -10.87876836  energy(sigma->0) =      -10.88294689
 
 d Force = 0.7463582E-04[ 0.628E-04, 0.865E-04]  d Energy = 0.7971092E-04-0.508E-05
 d Force =-0.8020217E+00[-0.802E+00,-0.802E+00]  d Ewald  =-0.8020217E+00 0.109E-07


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


    POTLOK:  cpu time      1.8812: real time      1.8921


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.193E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.0094
 eigenvalue spectrum of G is 14.0094


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


    WAVPRE:  cpu time      0.0053: real time      0.0546
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0335: real time      0.0337
    POTLOK:  cpu time      1.8812: real time      1.8922
    EDDIAG:  cpu time     97.1304: real time     97.9213
    CHARGE:  cpu time      0.1312: real time      0.1326
 writing wavefunctions
     LOOP+:  cpu time   1072.9659: real time   1082.2038


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


    POTLOK:  cpu time      0.6442: real time      0.6495
    SETDIJ:  cpu time      1.2314: real time      1.2369
    TRIAL :  cpu time     97.2147: real time     98.0059
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.2278: real time    100.0319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6360628E-05  (-0.2090980E-04)
 number of electron      12.0000000 magnetization      -0.0016438
 augmentation part       -0.0003217 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.75742395
  -Hartree energ DENC   =      -517.93740196
  -exchange      EXHF   =        26.54198143
  -V(xc)+E(xc)   XCENC  =       -66.87082839
  PAW double counting   =     80450.56266254   -80369.79784255
  entropy T*S    EENTRO =        -0.00627045
  eigenvalues    EBANDS =       -35.04417688
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88502204 eV

  energy without entropy =      -10.87875159  energy(sigma->0) =      -10.88293189
  exchange ACFDT corr.  =        -0.00758716  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6480
    SETDIJ:  cpu time      1.2358: real time      1.2412
    TRIAL :  cpu time     97.1390: real time     97.9328
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1315: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     99.1514: real time     99.9572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411464E-04  (-0.1109430E-04)
 number of electron      12.0000000 magnetization      -0.0016604
 augmentation part       -0.0003229 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.75742395
  -Hartree energ DENC   =      -517.97430454
  -exchange      EXHF   =        26.54207707
  -V(xc)+E(xc)   XCENC  =       -66.87080079
  PAW double counting   =     80450.76636581   -80370.00156356
  entropy T*S    EENTRO =        -0.00626808
  eigenvalues    EBANDS =       -35.00739681
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88503615 eV

  energy without entropy =      -10.87876808  energy(sigma->0) =      -10.88294679
  exchange ACFDT corr.  =        -0.00758333  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time     97.1370: real time     97.9198
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     96.8128: real time     97.5982
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    195.9638: real time    197.5442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7167007E-05  (-0.5251104E-05)
 number of electron      12.0000000 magnetization      -0.0016804
 augmentation part       -0.0003240 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.75742395
  -Hartree energ DENC   =      -517.99401128
  -exchange      EXHF   =        26.54202625
  -V(xc)+E(xc)   XCENC  =       -66.87079799
  PAW double counting   =     80450.14119259   -80369.37641179
  entropy T*S    EENTRO =        -0.00626764
  eigenvalues    EBANDS =       -34.98770219
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88504332 eV

  energy without entropy =      -10.87877568  energy(sigma->0) =      -10.88295411
  exchange ACFDT corr.  =        -0.00758061  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0572


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4841       2 -70.3743       3 -70.3707       4 -70.4756
 
 
 
 E-fermi :   2.6036     XC(G=0):  -4.7703     alpha+bet : -8.1680

 Fermi energy:         2.6035716939

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4177      1.00000
      2     -10.0182      1.00000
      3      -8.0672      1.00000
      4      -5.1851      1.00000
      5      -1.9113      1.00000
      6       2.0510      1.00033
      7       4.5226     -0.00000
      8       6.5200     -0.00000
      9       6.7320     -0.00000
     10      10.8504      0.00000
     11      10.8803      0.00000
     12      15.4680      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0478      1.00000
      2      -9.6463      1.00000
      3      -7.6924      1.00000
      4      -4.8006      1.00000
      5      -1.5328      1.00000
      6       2.4261      1.00961
      7       4.8397     -0.00000
      8       6.8274     -0.00000
      9       7.0314     -0.00000
     10      10.9071      0.00000
     11      11.1406      0.00000
     12      11.5593      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0478      1.00000
      2      -9.6463      1.00000
      3      -7.6924      1.00000
      4      -4.8006      1.00000
      5      -1.5328      1.00000
      6       2.4261      1.00961
      7       4.8397     -0.00000
      8       6.8274     -0.00000
      9       7.0314     -0.00000
     10      10.9071      0.00000
     11      11.1406      0.00000
     12      11.5593      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0478      1.00000
      2      -9.6463      1.00000
      3      -7.6924      1.00000
      4      -4.8006      1.00000
      5      -1.5328      1.00000
      6       2.4261      1.00961
      7       4.8397     -0.00000
      8       6.8274     -0.00000
      9       7.0314     -0.00000
     10      10.9071      0.00000
     11      11.1406      0.00000
     12      11.5593      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9376      1.00000
      2      -8.5299      1.00000
      3      -6.5680      1.00000
      4      -3.6531      1.00000
      5      -0.4101      1.00000
      6       3.4553     -0.00000
      7       5.6835     -0.00000
      8       6.5960     -0.00000
      9       7.7359     -0.00000
     10       7.8863     -0.00000
     11       8.1180      0.00000
     12       9.5428      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9376      1.00000
      2      -8.5299      1.00000
      3      -6.5680      1.00000
      4      -3.6531      1.00000
      5      -0.4101      1.00000
      6       3.4553     -0.00000
      7       5.6835     -0.00000
      8       6.5960     -0.00000
      9       7.7359     -0.00000
     10       7.8863     -0.00000
     11       8.1180      0.00000
     12       9.5428      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9376      1.00000
      2      -8.5299      1.00000
      3      -6.5680      1.00000
      4      -3.6531      1.00000
      5      -0.4101      1.00000
      6       3.4553     -0.00000
      7       5.6835     -0.00000
      8       6.5960     -0.00000
      9       7.7359     -0.00000
     10       7.8863     -0.00000
     11       8.1180      0.00000
     12       9.5428      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0846      1.00000
      2      -6.6658      1.00000
      3      -4.6951      1.00000
      4      -1.7778      1.00000
      5       1.2077      1.00000
      6       2.1439      1.00260
      7       3.4659     -0.00000
      8       5.2140     -0.00000
      9       5.4108     -0.00000
     10       7.3994     -0.00000
     11       7.9015     -0.00000
     12       9.3125      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0846      1.00000
      2      -6.6658      1.00000
      3      -4.6951      1.00000
      4      -1.7778      1.00000
      5       1.2077      1.00000
      6       2.1439      1.00260
      7       3.4659     -0.00000
      8       5.2140     -0.00000
      9       5.4108     -0.00000
     10       7.3994     -0.00000
     11       7.9015     -0.00000
     12       9.2837      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0846      1.00000
      2      -6.6658      1.00000
      3      -4.6951      1.00000
      4      -1.7778      1.00000
      5       1.2077      1.00000
      6       2.1439      1.00260
      7       3.4659     -0.00000
      8       5.2140     -0.00000
      9       5.4108     -0.00000
     10       7.3994     -0.00000
     11       7.9015     -0.00000
     12       9.4749      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4821      1.00000
      2      -4.0556      1.00000
      3      -2.1625      1.00000
      4      -2.1352      1.00000
      5      -0.7272      1.00000
      6       0.8987      1.00000
      7       1.6298      1.00000
      8       4.0384     -0.00000
      9       4.2853     -0.00000
     10       7.0578     -0.00000
     11       7.5462     -0.00000
     12       9.7327      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4821      1.00000
      2      -4.0556      1.00000
      3      -2.1625      1.00000
      4      -2.1352      1.00000
      5      -0.7272      1.00000
      6       0.8987      1.00000
      7       1.6298      1.00000
      8       4.0384     -0.00000
      9       4.2853     -0.00000
     10       7.0578     -0.00000
     11       7.5462     -0.00000
     12       9.7327      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4821      1.00000
      2      -4.0556      1.00000
      3      -2.1625      1.00000
      4      -2.1352      1.00000
      5      -0.7272      1.00000
      6       0.8987      1.00000
      7       1.6298      1.00000
      8       4.0384     -0.00000
      9       4.2853     -0.00000
     10       7.0578     -0.00000
     11       7.5462     -0.00000
     12       9.7327      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3078      1.00000
      2      -8.9022      1.00000
      3      -6.9429      1.00000
      4      -4.0348      1.00000
      5      -0.7816      1.00000
      6       3.1348     -0.00057
      7       5.4534     -0.00000
      8       7.3962     -0.00000
      9       7.5556     -0.00000
     10       9.2600      0.00000
     11       9.2647      0.00000
     12      10.2686      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3078      1.00000
      2      -8.9022      1.00000
      3      -6.9429      1.00000
      4      -4.0348      1.00000
      5      -0.7816      1.00000
      6       3.1348     -0.00057
      7       5.4534     -0.00000
      8       7.3962     -0.00000
      9       7.5556     -0.00000
     10       9.2600      0.00000
     11       9.2647      0.00000
     12      10.2691      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3078      1.00000
      2      -8.9022      1.00000
      3      -6.9429      1.00000
      4      -4.0348      1.00000
      5      -0.7816      1.00000
      6       3.1348     -0.00057
      7       5.4534     -0.00000
      8       7.3962     -0.00000
      9       7.5556     -0.00000
     10       9.2600      0.00000
     11       9.2647      0.00000
     12      10.2686      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8265      1.00000
      2      -7.4122      1.00000
      3      -5.4443      1.00000
      4      -2.5186      1.00000
      5       0.6785      1.00000
      6       4.0096     -0.00000
      7       4.9064     -0.00000
      8       5.8971     -0.00000
      9       6.7013     -0.00000
     10       7.4678     -0.00000
     11       7.6026     -0.00000
     12       8.7636      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8265      1.00000
      2      -7.4122      1.00000
      3      -5.4443      1.00000
      4      -2.5186      1.00000
      5       0.6785      1.00000
      6       4.0096     -0.00000
      7       4.9064     -0.00000
      8       5.8971     -0.00000
      9       6.7013     -0.00000
     10       7.4678     -0.00000
     11       7.6026     -0.00000
     12       8.7636      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8265      1.00000
      2      -7.4122      1.00000
      3      -5.4443      1.00000
      4      -2.5186      1.00000
      5       0.6785      1.00000
      6       4.0096     -0.00000
      7       4.9064     -0.00000
      8       5.8971     -0.00000
      9       6.7013     -0.00000
     10       7.4678     -0.00000
     11       7.6026     -0.00000
     12       8.7636      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8265      1.00000
      2      -7.4122      1.00000
      3      -5.4443      1.00000
      4      -2.5186      1.00000
      5       0.6785      1.00000
      6       4.0096     -0.00000
      7       4.9064     -0.00000
      8       5.8971     -0.00000
      9       6.7013     -0.00000
     10       7.4678     -0.00000
     11       7.6026     -0.00000
     12       8.7636      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8265      1.00000
      2      -7.4122      1.00000
      3      -5.4443      1.00000
      4      -2.5186      1.00000
      5       0.6785      1.00000
      6       4.0096     -0.00000
      7       4.9064     -0.00000
      8       5.8971     -0.00000
      9       6.7013     -0.00000
     10       7.4678     -0.00000
     11       7.6026     -0.00000
     12       8.7636      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8265      1.00000
      2      -7.4122      1.00000
      3      -5.4443      1.00000
      4      -2.5186      1.00000
      5       0.6785      1.00000
      6       4.0096     -0.00000
      7       4.9064     -0.00000
      8       5.8971     -0.00000
      9       6.7013     -0.00000
     10       7.4678     -0.00000
     11       7.6026     -0.00000
     12       8.7636      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5989      1.00000
      2      -5.1729      1.00000
      3      -3.2091      1.00000
      4      -0.4913      1.00000
      5       0.1990      1.00000
      6       1.6445      1.00000
      7       3.0324     -0.00495
      8       3.5772     -0.00000
      9       5.8326     -0.00000
     10       6.4526     -0.00000
     11       6.9481     -0.00000
     12       8.0613     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5989      1.00000
      2      -5.1729      1.00000
      3      -3.2091      1.00000
      4      -0.4913      1.00000
      5       0.1990      1.00000
      6       1.6445      1.00000
      7       3.0324     -0.00495
      8       3.5772     -0.00000
      9       5.8326     -0.00000
     10       6.4526     -0.00000
     11       6.9481     -0.00000
     12       8.0613     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5989      1.00000
      2      -5.1729      1.00000
      3      -3.2091      1.00000
      4      -0.4913      1.00000
      5       0.1990      1.00000
      6       1.6445      1.00000
      7       3.0324     -0.00495
      8       3.5772     -0.00000
      9       5.8326     -0.00000
     10       6.4526     -0.00000
     11       6.9481     -0.00000
     12       8.0613     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5989      1.00000
      2      -5.1729      1.00000
      3      -3.2091      1.00000
      4      -0.4913      1.00000
      5       0.1990      1.00000
      6       1.6445      1.00000
      7       3.0324     -0.00495
      8       3.5772     -0.00000
      9       5.8326     -0.00000
     10       6.4526     -0.00000
     11       6.9481     -0.00000
     12       8.0613     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5989      1.00000
      2      -5.1729      1.00000
      3      -3.2091      1.00000
      4      -0.4913      1.00000
      5       0.1990      1.00000
      6       1.6445      1.00000
      7       3.0324     -0.00495
      8       3.5772     -0.00000
      9       5.8326     -0.00000
     10       6.4526     -0.00000
     11       6.9481     -0.00000
     12       8.0613     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5989      1.00000
      2      -5.1729      1.00000
      3      -3.2091      1.00000
      4      -0.4913      1.00000
      5       0.1990      1.00000
      6       1.6445      1.00000
      7       3.0324     -0.00495
      8       3.5772     -0.00000
      9       5.8326     -0.00000
     10       6.4526     -0.00000
     11       6.9481     -0.00000
     12       8.0613     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6425      1.00000
      2      -3.6038      1.00000
      3      -2.2452      1.00000
      4      -2.2068      1.00000
      5      -0.5873      1.00000
      6       0.2932      1.00000
      7       2.6723      0.22950
      8       3.0123     -0.00709
      9       5.3560     -0.00000
     10       5.9462     -0.00000
     11       6.3177     -0.00000
     12       7.5768     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6425      1.00000
      2      -3.6038      1.00000
      3      -2.2452      1.00000
      4      -2.2068      1.00000
      5      -0.5873      1.00000
      6       0.2932      1.00000
      7       2.6723      0.22950
      8       3.0123     -0.00709
      9       5.3560     -0.00000
     10       5.9462     -0.00000
     11       6.3177     -0.00000
     12       7.5768     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6425      1.00000
      2      -3.6038      1.00000
      3      -2.2452      1.00000
      4      -2.2068      1.00000
      5      -0.5873      1.00000
      6       0.2932      1.00000
      7       2.6723      0.22950
      8       3.0123     -0.00709
      9       5.3560     -0.00000
     10       5.9462     -0.00000
     11       6.3177     -0.00000
     12       7.5768     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9713      1.00000
      2      -5.5466      1.00000
      3      -3.5793      1.00000
      4      -0.6919      1.00000
      5       2.1163      1.00147
      6       2.9947     -0.00961
      7       3.3404     -0.00000
      8       4.4263     -0.00000
      9       4.4573     -0.00000
     10       5.8808     -0.00000
     11       6.6048     -0.00000
     12       6.7172     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9713      1.00000
      2      -5.5466      1.00000
      3      -3.5793      1.00000
      4      -0.6919      1.00000
      5       2.1163      1.00147
      6       2.9947     -0.00961
      7       3.3404     -0.00000
      8       4.4263     -0.00000
      9       4.4573     -0.00000
     10       5.8808     -0.00000
     11       6.6048     -0.00000
     12       6.7172     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9713      1.00000
      2      -5.5466      1.00000
      3      -3.5793      1.00000
      4      -0.6919      1.00000
      5       2.1163      1.00147
      6       2.9947     -0.00961
      7       3.3404     -0.00000
      8       4.4263     -0.00000
      9       4.4573     -0.00000
     10       5.8808     -0.00000
     11       6.6048     -0.00000
     12       6.7172     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -2.9416      1.00000
      3      -1.0641      1.00000
      4      -1.0542      1.00000
      5       0.3553      1.00000
      6       1.7445      1.00000
      7       2.2356      1.01269
      8       2.5957      0.54044
      9       3.9022     -0.00000
     10       5.1570     -0.00000
     11       5.4082     -0.00000
     12       5.9576     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -2.9416      1.00000
      3      -1.0641      1.00000
      4      -1.0542      1.00000
      5       0.3553      1.00000
      6       1.7445      1.00000
      7       2.2356      1.01269
      8       2.5957      0.54044
      9       3.9022     -0.00000
     10       5.1570     -0.00000
     11       5.4082     -0.00000
     12       5.9576     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -2.9416      1.00000
      3      -1.0641      1.00000
      4      -1.0542      1.00000
      5       0.3553      1.00000
      6       1.7445      1.00000
      7       2.2356      1.01269
      8       2.5957      0.54044
      9       3.9022     -0.00000
     10       5.1570     -0.00000
     11       5.4082     -0.00000
     12       5.9576     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -2.9416      1.00000
      3      -1.0641      1.00000
      4      -1.0542      1.00000
      5       0.3553      1.00000
      6       1.7445      1.00000
      7       2.2356      1.01269
      8       2.5957      0.54044
      9       3.9022     -0.00000
     10       5.1570     -0.00000
     11       5.4082     -0.00000
     12       5.9576     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -2.9416      1.00000
      3      -1.0641      1.00000
      4      -1.0542      1.00000
      5       0.3553      1.00000
      6       1.7445      1.00000
      7       2.2356      1.01269
      8       2.5957      0.54044
      9       3.9022     -0.00000
     10       5.1570     -0.00000
     11       5.4082     -0.00000
     12       5.9576     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3676      1.00000
      2      -2.9416      1.00000
      3      -1.0641      1.00000
      4      -1.0542      1.00000
      5       0.3553      1.00000
      6       1.7445      1.00000
      7       2.2356      1.01269
      8       2.5957      0.54044
      9       3.9022     -0.00000
     10       5.1570     -0.00000
     11       5.4082     -0.00000
     12       5.9576     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4781      1.00000
      2      -1.3814      1.00000
      3      -1.3812      1.00000
      4      -0.0976      1.00000
      5      -0.0910      1.00000
      6      -0.0139      1.00000
      7       1.6164      1.00000
      8       1.6200      1.00000
      9       3.1109     -0.00100
     10       4.9162     -0.00000
     11       5.3053     -0.00000
     12       5.3123     -0.00000
 Fermi energy:         2.6035716939

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4184      1.00000
      2     -10.0189      1.00000
      3      -8.0682      1.00000
      4      -5.1863      1.00000
      5      -1.9121      1.00000
      6       2.0503      1.00032
      7       4.5224     -0.00000
      8       6.5198     -0.00000
      9       6.7317     -0.00000
     10      10.8501      0.00000
     11      10.8801      0.00000
     12      15.5036      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0485      1.00000
      2      -9.6470      1.00000
      3      -7.6933      1.00000
      4      -4.8018      1.00000
      5      -1.5335      1.00000
      6       2.4254      1.01015
      7       4.8395     -0.00000
      8       6.8272     -0.00000
      9       7.0310     -0.00000
     10      10.9068      0.00000
     11      11.1402      0.00000
     12      11.5588      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0485      1.00000
      2      -9.6470      1.00000
      3      -7.6933      1.00000
      4      -4.8018      1.00000
      5      -1.5335      1.00000
      6       2.4254      1.01015
      7       4.8395     -0.00000
      8       6.8272     -0.00000
      9       7.0310     -0.00000
     10      10.9068      0.00000
     11      11.1402      0.00000
     12      11.5588      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0485      1.00000
      2      -9.6470      1.00000
      3      -7.6933      1.00000
      4      -4.8018      1.00000
      5      -1.5335      1.00000
      6       2.4254      1.01015
      7       4.8395     -0.00000
      8       6.8272     -0.00000
      9       7.0310     -0.00000
     10      10.9068      0.00000
     11      11.1402      0.00000
     12      11.5588      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9384      1.00000
      2      -8.5306      1.00000
      3      -6.5690      1.00000
      4      -3.6544      1.00000
      5      -0.4108      1.00000
      6       3.4547     -0.00000
      7       5.6831     -0.00000
      8       6.5955     -0.00000
      9       7.7355     -0.00000
     10       7.8858     -0.00000
     11       8.1177      0.00000
     12       9.5420      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9384      1.00000
      2      -8.5306      1.00000
      3      -6.5690      1.00000
      4      -3.6544      1.00000
      5      -0.4108      1.00000
      6       3.4547     -0.00000
      7       5.6831     -0.00000
      8       6.5955     -0.00000
      9       7.7355     -0.00000
     10       7.8858     -0.00000
     11       8.1177      0.00000
     12       9.5420      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9384      1.00000
      2      -8.5306      1.00000
      3      -6.5690      1.00000
      4      -3.6544      1.00000
      5      -0.4108      1.00000
      6       3.4547     -0.00000
      7       5.6831     -0.00000
      8       6.5955     -0.00000
      9       7.7355     -0.00000
     10       7.8858     -0.00000
     11       8.1177      0.00000
     12       9.5420      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6666      1.00000
      3      -4.6962      1.00000
      4      -1.7792      1.00000
      5       1.2068      1.00000
      6       2.1433      1.00257
      7       3.4651     -0.00000
      8       5.2131     -0.00000
      9       5.4100     -0.00000
     10       7.3992     -0.00000
     11       7.9003     -0.00000
     12       9.2758      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6666      1.00000
      3      -4.6962      1.00000
      4      -1.7792      1.00000
      5       1.2068      1.00000
      6       2.1433      1.00257
      7       3.4651     -0.00000
      8       5.2131     -0.00000
      9       5.4100     -0.00000
     10       7.3992     -0.00000
     11       7.9003     -0.00000
     12       9.2761      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0855      1.00000
      2      -6.6666      1.00000
      3      -4.6962      1.00000
      4      -1.7792      1.00000
      5       1.2068      1.00000
      6       2.1433      1.00257
      7       3.4651     -0.00000
      8       5.2131     -0.00000
      9       5.4100     -0.00000
     10       7.3992     -0.00000
     11       7.9003     -0.00000
     12       9.2781      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4830      1.00000
      2      -4.0565      1.00000
      3      -2.1635      1.00000
      4      -2.1362      1.00000
      5      -0.7281      1.00000
      6       0.8978      1.00000
      7       1.6279      1.00000
      8       4.0374     -0.00000
      9       4.2841     -0.00000
     10       7.0571     -0.00000
     11       7.5456     -0.00000
     12       9.7320      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4830      1.00000
      2      -4.0565      1.00000
      3      -2.1635      1.00000
      4      -2.1362      1.00000
      5      -0.7281      1.00000
      6       0.8978      1.00000
      7       1.6279      1.00000
      8       4.0374     -0.00000
      9       4.2841     -0.00000
     10       7.0571     -0.00000
     11       7.5456     -0.00000
     12       9.7320      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4830      1.00000
      2      -4.0565      1.00000
      3      -2.1635      1.00000
      4      -2.1362      1.00000
      5      -0.7281      1.00000
      6       0.8978      1.00000
      7       1.6279      1.00000
      8       4.0374     -0.00000
      9       4.2841     -0.00000
     10       7.0571     -0.00000
     11       7.5456     -0.00000
     12       9.7320      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3086      1.00000
      2      -8.9029      1.00000
      3      -6.9439      1.00000
      4      -4.0360      1.00000
      5      -0.7824      1.00000
      6       3.1342     -0.00057
      7       5.4531     -0.00000
      8       7.3960     -0.00000
      9       7.5552     -0.00000
     10       9.2595      0.00000
     11       9.2641      0.00000
     12      10.2688      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3086      1.00000
      2      -8.9029      1.00000
      3      -6.9439      1.00000
      4      -4.0360      1.00000
      5      -0.7824      1.00000
      6       3.1342     -0.00057
      7       5.4531     -0.00000
      8       7.3960     -0.00000
      9       7.5552     -0.00000
     10       9.2595      0.00000
     11       9.2641      0.00000
     12      10.2693      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3086      1.00000
      2      -8.9029      1.00000
      3      -6.9439      1.00000
      4      -4.0360      1.00000
      5      -0.7824      1.00000
      6       3.1342     -0.00057
      7       5.4531     -0.00000
      8       7.3960     -0.00000
      9       7.5552     -0.00000
     10       9.2595      0.00000
     11       9.2641      0.00000
     12      10.2677      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8273      1.00000
      2      -7.4129      1.00000
      3      -5.4454      1.00000
      4      -2.5199      1.00000
      5       0.6776      1.00000
      6       4.0090     -0.00000
      7       4.9055     -0.00000
      8       5.8965     -0.00000
      9       6.7009     -0.00000
     10       7.4672     -0.00000
     11       7.6017     -0.00000
     12       8.7630      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8273      1.00000
      2      -7.4129      1.00000
      3      -5.4454      1.00000
      4      -2.5199      1.00000
      5       0.6776      1.00000
      6       4.0090     -0.00000
      7       4.9055     -0.00000
      8       5.8965     -0.00000
      9       6.7009     -0.00000
     10       7.4672     -0.00000
     11       7.6017     -0.00000
     12       8.7630      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8273      1.00000
      2      -7.4129      1.00000
      3      -5.4454      1.00000
      4      -2.5199      1.00000
      5       0.6776      1.00000
      6       4.0090     -0.00000
      7       4.9055     -0.00000
      8       5.8965     -0.00000
      9       6.7009     -0.00000
     10       7.4672     -0.00000
     11       7.6017     -0.00000
     12       8.7630      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8273      1.00000
      2      -7.4129      1.00000
      3      -5.4454      1.00000
      4      -2.5199      1.00000
      5       0.6776      1.00000
      6       4.0090     -0.00000
      7       4.9055     -0.00000
      8       5.8965     -0.00000
      9       6.7009     -0.00000
     10       7.4672     -0.00000
     11       7.6017     -0.00000
     12       8.7630      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8273      1.00000
      2      -7.4129      1.00000
      3      -5.4454      1.00000
      4      -2.5199      1.00000
      5       0.6776      1.00000
      6       4.0090     -0.00000
      7       4.9055     -0.00000
      8       5.8965     -0.00000
      9       6.7009     -0.00000
     10       7.4672     -0.00000
     11       7.6017     -0.00000
     12       8.7630      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8273      1.00000
      2      -7.4129      1.00000
      3      -5.4454      1.00000
      4      -2.5199      1.00000
      5       0.6776      1.00000
      6       4.0090     -0.00000
      7       4.9055     -0.00000
      8       5.8965     -0.00000
      9       6.7009     -0.00000
     10       7.4672     -0.00000
     11       7.6017     -0.00000
     12       8.7630      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.1737      1.00000
      3      -3.2103      1.00000
      4      -0.4926      1.00000
      5       0.1979      1.00000
      6       1.6438      1.00000
      7       3.0313     -0.00504
      8       3.5760     -0.00000
      9       5.8317     -0.00000
     10       6.4516     -0.00000
     11       6.9472     -0.00000
     12       8.0607     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.1737      1.00000
      3      -3.2103      1.00000
      4      -0.4926      1.00000
      5       0.1979      1.00000
      6       1.6438      1.00000
      7       3.0313     -0.00504
      8       3.5760     -0.00000
      9       5.8317     -0.00000
     10       6.4516     -0.00000
     11       6.9472     -0.00000
     12       8.0607     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.1737      1.00000
      3      -3.2103      1.00000
      4      -0.4926      1.00000
      5       0.1979      1.00000
      6       1.6438      1.00000
      7       3.0313     -0.00504
      8       3.5760     -0.00000
      9       5.8317     -0.00000
     10       6.4516     -0.00000
     11       6.9472     -0.00000
     12       8.0607     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.1737      1.00000
      3      -3.2103      1.00000
      4      -0.4926      1.00000
      5       0.1979      1.00000
      6       1.6438      1.00000
      7       3.0313     -0.00504
      8       3.5760     -0.00000
      9       5.8317     -0.00000
     10       6.4516     -0.00000
     11       6.9472     -0.00000
     12       8.0607     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.1737      1.00000
      3      -3.2103      1.00000
      4      -0.4926      1.00000
      5       0.1979      1.00000
      6       1.6438      1.00000
      7       3.0313     -0.00504
      8       3.5760     -0.00000
      9       5.8317     -0.00000
     10       6.4516     -0.00000
     11       6.9472     -0.00000
     12       8.0607     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.1737      1.00000
      3      -3.2103      1.00000
      4      -0.4926      1.00000
      5       0.1979      1.00000
      6       1.6438      1.00000
      7       3.0313     -0.00504
      8       3.5760     -0.00000
      9       5.8317     -0.00000
     10       6.4516     -0.00000
     11       6.9472     -0.00000
     12       8.0607     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6436      1.00000
      2      -3.6045      1.00000
      3      -2.2464      1.00000
      4      -2.2074      1.00000
      5      -0.5882      1.00000
      6       0.2919      1.00000
      7       2.6698      0.23754
      8       3.0116     -0.00717
      9       5.3547     -0.00000
     10       5.9457     -0.00000
     11       6.3169     -0.00000
     12       7.5760     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6436      1.00000
      2      -3.6045      1.00000
      3      -2.2464      1.00000
      4      -2.2074      1.00000
      5      -0.5882      1.00000
      6       0.2919      1.00000
      7       2.6698      0.23755
      8       3.0116     -0.00717
      9       5.3547     -0.00000
     10       5.9457     -0.00000
     11       6.3169     -0.00000
     12       7.5760     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6436      1.00000
      2      -3.6045      1.00000
      3      -2.2464      1.00000
      4      -2.2074      1.00000
      5      -0.5882      1.00000
      6       0.2919      1.00000
      7       2.6698      0.23755
      8       3.0116     -0.00717
      9       5.3547     -0.00000
     10       5.9457     -0.00000
     11       6.3169     -0.00000
     12       7.5760     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9721      1.00000
      2      -5.5474      1.00000
      3      -3.5805      1.00000
      4      -0.6934      1.00000
      5       2.1152      1.00144
      6       2.9939     -0.00972
      7       3.3397     -0.00000
      8       4.4252     -0.00000
      9       4.4566     -0.00000
     10       5.8799     -0.00000
     11       6.6041     -0.00000
     12       6.7163     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9721      1.00000
      2      -5.5474      1.00000
      3      -3.5805      1.00000
      4      -0.6934      1.00000
      5       2.1152      1.00144
      6       2.9939     -0.00972
      7       3.3397     -0.00000
      8       4.4252     -0.00000
      9       4.4566     -0.00000
     10       5.8799     -0.00000
     11       6.6041     -0.00000
     12       6.7163     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9721      1.00000
      2      -5.5474      1.00000
      3      -3.5805      1.00000
      4      -0.6934      1.00000
      5       2.1152      1.00144
      6       2.9939     -0.00972
      7       3.3397     -0.00000
      8       4.4252     -0.00000
      9       4.4566     -0.00000
     10       5.8799     -0.00000
     11       6.6041     -0.00000
     12       6.7163     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3686      1.00000
      2      -2.9425      1.00000
      3      -1.0654      1.00000
      4      -1.0552      1.00000
      5       0.3543      1.00000
      6       1.7436      1.00000
      7       2.2346      1.01253
      8       2.5937      0.54786
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4074     -0.00000
     12       5.9562     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3686      1.00000
      2      -2.9425      1.00000
      3      -1.0654      1.00000
      4      -1.0552      1.00000
      5       0.3543      1.00000
      6       1.7436      1.00000
      7       2.2346      1.01253
      8       2.5937      0.54787
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4074     -0.00000
     12       5.9562     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3686      1.00000
      2      -2.9425      1.00000
      3      -1.0654      1.00000
      4      -1.0552      1.00000
      5       0.3543      1.00000
      6       1.7436      1.00000
      7       2.2346      1.01253
      8       2.5937      0.54787
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4074     -0.00000
     12       5.9562     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3686      1.00000
      2      -2.9425      1.00000
      3      -1.0654      1.00000
      4      -1.0552      1.00000
      5       0.3543      1.00000
      6       1.7436      1.00000
      7       2.2346      1.01253
      8       2.5937      0.54786
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4074     -0.00000
     12       5.9562     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3686      1.00000
      2      -2.9425      1.00000
      3      -1.0654      1.00000
      4      -1.0552      1.00000
      5       0.3543      1.00000
      6       1.7436      1.00000
      7       2.2346      1.01253
      8       2.5937      0.54787
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4074     -0.00000
     12       5.9562     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3686      1.00000
      2      -2.9425      1.00000
      3      -1.0654      1.00000
      4      -1.0552      1.00000
      5       0.3543      1.00000
      6       1.7436      1.00000
      7       2.2346      1.01253
      8       2.5937      0.54787
      9       3.9014     -0.00000
     10       5.1560     -0.00000
     11       5.4074     -0.00000
     12       5.9562     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4794      1.00000
      2      -1.3823      1.00000
      3      -1.3821      1.00000
      4      -0.0986      1.00000
      5      -0.0920      1.00000
      6      -0.0156      1.00000
      7       1.6156      1.00000
      8       1.6192      1.00000
      9       3.1095     -0.00103
     10       4.9139     -0.00000
     11       5.3043     -0.00000
     12       5.3113     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.523 -61.706  -0.000   0.010  -0.000  -0.000  -0.037   0.000
-61.706  32.960   0.000  -0.014   0.000  -0.000   0.021  -0.000
 -0.000   0.000   2.125   0.000  -0.000  -0.329  -0.000   0.000
  0.010  -0.014   0.000   1.658   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.125   0.000  -0.000  -0.329
 -0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.037   0.021  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.025   0.013   0.000   0.002  -0.000  -0.000  -0.000   0.000
  0.013  -0.007  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.8475: real time     80.4213
    FORNL :  cpu time      0.3284: real time      0.3333
    FORCOR:  cpu time      1.8778: real time      1.8889
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.159E-05 0.209E-06 0.157E+03   0.453E-13 0.318E-13 -.156E+03   0.186E-05 -.314E-06 -.134E+01
   0.553E-06 0.183E-05 0.540E+02   -.157E-12 -.904E-13 -.536E+02   -.633E-06 -.176E-05 -.333E+00
   -.522E-07 -.148E-05 -.538E+02   0.154E-12 0.871E-13 0.534E+02   0.927E-07 0.213E-05 0.305E+00
   -.162E-05 0.394E-06 -.157E+03   -.420E-13 -.237E-13 0.156E+03   0.185E-05 -.554E-06 0.138E+01
 -----------------------------------------------------------------------------------------------
   -.461E-05 -.548E-07 -.520E-02   0.721E-15 0.484E-14 0.000E+00   0.317E-05 -.491E-06 0.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.030421
      1.42873      0.82488      2.35221        -0.000000     -0.000000     -0.005135
      2.85746      1.64976      4.61857        -0.000000      0.000000     -0.012134
      0.00000      0.00000      6.96306        -0.000000     -0.000000     -0.013152
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.007679


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88504332 eV

  energy  without entropy=      -10.87877568  energy(sigma->0) =      -10.88295411
 
 d Force = 0.1848226E-05[-0.324E-05, 0.693E-05]  d Energy = 0.7165276E-05-0.532E-05
 d Force = 0.7482381E-01[ 0.748E-01, 0.748E-01]  d Ewald  = 0.7482381E-01-0.681E-09


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


    POTLOK:  cpu time      1.8805: real time      1.8917


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.167E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5055
 eigenvalue spectrum of G is  1.5055


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


    WAVPRE:  cpu time      0.0053: real time      0.0585
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0331: real time      0.0332
    POTLOK:  cpu time      1.8804: real time      1.8918
    EDDIAG:  cpu time     97.4719: real time     98.2605
    CHARGE:  cpu time      0.1316: real time      0.1329
 writing wavefunctions
     LOOP+:  cpu time    578.2165: real time    583.1311


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


    POTLOK:  cpu time      0.6444: real time      0.6502
    SETDIJ:  cpu time      1.2377: real time      1.2431
    TRIAL :  cpu time     97.2553: real time     98.0522
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.2752: real time    100.0851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4989891E-04  (-0.1733274E-03)
 number of electron      12.0000000 magnetization      -0.0018353
 augmentation part       -0.0003218 magnetization       0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.88524068
  -Hartree energ DENC   =      -517.95445403
  -exchange      EXHF   =        26.54202480
  -V(xc)+E(xc)   XCENC  =       -66.87085581
  PAW double counting   =     80448.25862323   -80367.49386250
  entropy T*S    EENTRO =        -0.00628001
  eigenvalues    EBANDS =       -35.15485129
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88498625 eV

  energy without entropy =      -10.87870624  energy(sigma->0) =      -10.88289292
  exchange ACFDT corr.  =        -0.00759118  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6477
    SETDIJ:  cpu time      1.2372: real time      1.2426
    TRIAL :  cpu time     97.3073: real time     98.1052
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.3207: real time    100.1311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4418488E-04  (-0.2602594E-04)
 number of electron      12.0000000 magnetization      -0.0018529
 augmentation part       -0.0003217 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.88524068
  -Hartree energ DENC   =      -518.07082138
  -exchange      EXHF   =        26.54270007
  -V(xc)+E(xc)   XCENC  =       -66.87062315
  PAW double counting   =     80450.79180321   -80370.02707779
  entropy T*S    EENTRO =        -0.00627804
  eigenvalues    EBANDS =       -35.03940522
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88503044 eV

  energy without entropy =      -10.87875240  energy(sigma->0) =      -10.88293776
  exchange ACFDT corr.  =        -0.00758042  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6478
    SETDIJ:  cpu time      1.2348: real time      1.2401
    TRIAL :  cpu time     97.2833: real time     98.0727
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.2944: real time    100.0963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599526E-04  (-0.3269951E-04)
 number of electron      12.0000000 magnetization      -0.0018746
 augmentation part       -0.0003210 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.88524068
  -Hartree energ DENC   =      -518.14968549
  -exchange      EXHF   =        26.54321224
  -V(xc)+E(xc)   XCENC  =       -66.87044527
  PAW double counting   =     80453.00598812   -80372.24128604
  entropy T*S    EENTRO =        -0.00627911
  eigenvalues    EBANDS =       -34.96122580
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88504643 eV

  energy without entropy =      -10.87876732  energy(sigma->0) =      -10.88295340
  exchange ACFDT corr.  =        -0.00757437  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time     97.1207: real time     97.9098
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.1340: real time     99.9352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4094996E-05  (-0.1688564E-04)
 number of electron      12.0000000 magnetization      -0.0018986
 augmentation part       -0.0003198 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.88524068
  -Hartree energ DENC   =      -518.14531624
  -exchange      EXHF   =        26.54327144
  -V(xc)+E(xc)   XCENC  =       -66.87042161
  PAW double counting   =     80453.64810820   -80372.88342401
  entropy T*S    EENTRO =        -0.00628032
  eigenvalues    EBANDS =       -34.96566302
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88505053 eV

  energy without entropy =      -10.87877021  energy(sigma->0) =      -10.88295709
  exchange ACFDT corr.  =        -0.00757520  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2377: real time      1.2432
    TRIAL :  cpu time     97.1563: real time     97.9578
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.1709: real time     99.9848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1107003E-04  (-0.6238272E-05)
 number of electron      12.0000000 magnetization      -0.0019238
 augmentation part       -0.0003187 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.88524068
  -Hartree energ DENC   =      -518.10367860
  -exchange      EXHF   =        26.54308739
  -V(xc)+E(xc)   XCENC  =       -66.87048157
  PAW double counting   =     80453.32086818   -80372.55615052
  entropy T*S    EENTRO =        -0.00628028
  eigenvalues    EBANDS =       -35.00710001
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88506160 eV

  energy without entropy =      -10.87878132  energy(sigma->0) =      -10.88296817
  exchange ACFDT corr.  =        -0.00757755  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2383: real time      1.2437
    TRIAL :  cpu time     97.2019: real time     97.9957
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.9204: real time     97.6852
    CHARGE:  cpu time      0.1321: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time    196.1378: real time    197.7086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5376933E-06  (-0.6002864E-05)
 number of electron      12.0000000 magnetization      -0.0019499
 augmentation part       -0.0003180 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.88524068
  -Hartree energ DENC   =      -518.07999554
  -exchange      EXHF   =        26.54296272
  -V(xc)+E(xc)   XCENC  =       -66.87052354
  PAW double counting   =     80453.22670732   -80372.46198735
  entropy T*S    EENTRO =        -0.00627923
  eigenvalues    EBANDS =       -35.03061331
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88506106 eV

  energy without entropy =      -10.87878183  energy(sigma->0) =      -10.88296799
  exchange ACFDT corr.  =        -0.00757820  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9447


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4699       2 -70.3770       3 -70.3838       4 -70.4865
 
 
 
 E-fermi :   2.6034     XC(G=0):  -4.7701     alpha+bet : -8.1680

 Fermi energy:         2.6033635986

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4247      1.00000
      2     -10.0209      1.00000
      3      -8.0692      1.00000
      4      -5.1864      1.00000
      5      -1.9129      1.00000
      6       2.0511      1.00033
      7       4.5252     -0.00000
      8       6.5221     -0.00000
      9       6.7340     -0.00000
     10      10.8515      0.00000
     11      10.8817      0.00000
     12      15.4603      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0548      1.00000
      2      -9.6490      1.00000
      3      -7.6944      1.00000
      4      -4.8019      1.00000
      5      -1.5344      1.00000
      6       2.4261      1.00875
      7       4.8422     -0.00000
      8       6.8295     -0.00000
      9       7.0334     -0.00000
     10      10.9059      0.00000
     11      11.1417      0.00000
     12      11.5546      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0548      1.00000
      2      -9.6490      1.00000
      3      -7.6944      1.00000
      4      -4.8019      1.00000
      5      -1.5344      1.00000
      6       2.4261      1.00875
      7       4.8422     -0.00000
      8       6.8295     -0.00000
      9       7.0334     -0.00000
     10      10.9059      0.00000
     11      11.1417      0.00000
     12      11.5546      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0548      1.00000
      2      -9.6490      1.00000
      3      -7.6944      1.00000
      4      -4.8019      1.00000
      5      -1.5344      1.00000
      6       2.4261      1.00875
      7       4.8422     -0.00000
      8       6.8295     -0.00000
      9       7.0334     -0.00000
     10      10.9059      0.00000
     11      11.1417      0.00000
     12      11.5546      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9447      1.00000
      2      -8.5326      1.00000
      3      -6.5700      1.00000
      4      -3.6544      1.00000
      5      -0.4117      1.00000
      6       3.4551     -0.00000
      7       5.6849     -0.00000
      8       6.5916     -0.00000
      9       7.7357     -0.00000
     10       7.8857     -0.00000
     11       8.1188      0.00000
     12       9.5408      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9447      1.00000
      2      -8.5326      1.00000
      3      -6.5700      1.00000
      4      -3.6544      1.00000
      5      -0.4117      1.00000
      6       3.4551     -0.00000
      7       5.6849     -0.00000
      8       6.5916     -0.00000
      9       7.7357     -0.00000
     10       7.8857     -0.00000
     11       8.1188      0.00000
     12       9.5408      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9447      1.00000
      2      -8.5326      1.00000
      3      -6.5700      1.00000
      4      -3.6544      1.00000
      5      -0.4117      1.00000
      6       3.4551     -0.00000
      7       5.6849     -0.00000
      8       6.5916     -0.00000
      9       7.7357     -0.00000
     10       7.8857     -0.00000
     11       8.1188      0.00000
     12       9.5408      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.6685      1.00000
      3      -4.6972      1.00000
      4      -1.7792      1.00000
      5       1.2046      1.00000
      6       2.1387      1.00257
      7       3.4634     -0.00000
      8       5.2130     -0.00000
      9       5.4093     -0.00000
     10       7.4019     -0.00000
     11       7.9000     -0.00000
     12       9.3025      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.6685      1.00000
      3      -4.6972      1.00000
      4      -1.7792      1.00000
      5       1.2046      1.00000
      6       2.1387      1.00257
      7       3.4634     -0.00000
      8       5.2130     -0.00000
      9       5.4093     -0.00000
     10       7.4019     -0.00000
     11       7.9000     -0.00000
     12       9.2831      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0917      1.00000
      2      -6.6685      1.00000
      3      -4.6972      1.00000
      4      -1.7792      1.00000
      5       1.2046      1.00000
      6       2.1387      1.00257
      7       3.4634     -0.00000
      8       5.2130     -0.00000
      9       5.4093     -0.00000
     10       7.4019     -0.00000
     11       7.9000     -0.00000
     12       9.4322      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4893      1.00000
      2      -4.0584      1.00000
      3      -2.1693      1.00000
      4      -2.1378      1.00000
      5      -0.7297      1.00000
      6       0.8975      1.00000
      7       1.6279      1.00000
      8       4.0372     -0.00000
      9       4.2835     -0.00000
     10       7.0564     -0.00000
     11       7.5459     -0.00000
     12       9.7255      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4893      1.00000
      2      -4.0584      1.00000
      3      -2.1693      1.00000
      4      -2.1378      1.00000
      5      -0.7297      1.00000
      6       0.8975      1.00000
      7       1.6279      1.00000
      8       4.0372     -0.00000
      9       4.2835     -0.00000
     10       7.0564     -0.00000
     11       7.5459     -0.00000
     12       9.7255      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4893      1.00000
      2      -4.0584      1.00000
      3      -2.1693      1.00000
      4      -2.1378      1.00000
      5      -0.7297      1.00000
      6       0.8975      1.00000
      7       1.6279      1.00000
      8       4.0372     -0.00000
      9       4.2835     -0.00000
     10       7.0564     -0.00000
     11       7.5459     -0.00000
     12       9.7255      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3149      1.00000
      2      -8.9049      1.00000
      3      -6.9449      1.00000
      4      -4.0361      1.00000
      5      -0.7832      1.00000
      6       3.1348     -0.00055
      7       5.4558     -0.00000
      8       7.3979     -0.00000
      9       7.5571     -0.00000
     10       9.2527      0.00000
     11       9.2592      0.00000
     12      10.2663      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3149      1.00000
      2      -8.9049      1.00000
      3      -6.9449      1.00000
      4      -4.0361      1.00000
      5      -0.7832      1.00000
      6       3.1348     -0.00055
      7       5.4558     -0.00000
      8       7.3979     -0.00000
      9       7.5571     -0.00000
     10       9.2527      0.00000
     11       9.2592      0.00000
     12      10.2674      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3149      1.00000
      2      -8.9049      1.00000
      3      -6.9449      1.00000
      4      -4.0361      1.00000
      5      -0.7832      1.00000
      6       3.1348     -0.00055
      7       5.4558     -0.00000
      8       7.3979     -0.00000
      9       7.5571     -0.00000
     10       9.2527      0.00000
     11       9.2592      0.00000
     12      10.2663      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8336      1.00000
      2      -7.4149      1.00000
      3      -5.4463      1.00000
      4      -2.5199      1.00000
      5       0.6768      1.00000
      6       4.0058     -0.00000
      7       4.9036     -0.00000
      8       5.8942     -0.00000
      9       6.7025     -0.00000
     10       7.4641     -0.00000
     11       7.5996     -0.00000
     12       8.7619      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8336      1.00000
      2      -7.4149      1.00000
      3      -5.4463      1.00000
      4      -2.5199      1.00000
      5       0.6768      1.00000
      6       4.0058     -0.00000
      7       4.9036     -0.00000
      8       5.8942     -0.00000
      9       6.7025     -0.00000
     10       7.4641     -0.00000
     11       7.5996     -0.00000
     12       8.7619      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8336      1.00000
      2      -7.4149      1.00000
      3      -5.4463      1.00000
      4      -2.5199      1.00000
      5       0.6768      1.00000
      6       4.0058     -0.00000
      7       4.9036     -0.00000
      8       5.8942     -0.00000
      9       6.7025     -0.00000
     10       7.4641     -0.00000
     11       7.5996     -0.00000
     12       8.7619      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8336      1.00000
      2      -7.4149      1.00000
      3      -5.4463      1.00000
      4      -2.5199      1.00000
      5       0.6768      1.00000
      6       4.0058     -0.00000
      7       4.9036     -0.00000
      8       5.8942     -0.00000
      9       6.7025     -0.00000
     10       7.4641     -0.00000
     11       7.5996     -0.00000
     12       8.7619      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8336      1.00000
      2      -7.4149      1.00000
      3      -5.4463      1.00000
      4      -2.5199      1.00000
      5       0.6768      1.00000
      6       4.0058     -0.00000
      7       4.9036     -0.00000
      8       5.8942     -0.00000
      9       6.7025     -0.00000
     10       7.4641     -0.00000
     11       7.5996     -0.00000
     12       8.7619      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8336      1.00000
      2      -7.4149      1.00000
      3      -5.4463      1.00000
      4      -2.5199      1.00000
      5       0.6768      1.00000
      6       4.0058     -0.00000
      7       4.9036     -0.00000
      8       5.8942     -0.00000
      9       6.7025     -0.00000
     10       7.4641     -0.00000
     11       7.5996     -0.00000
     12       8.7619      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6060      1.00000
      2      -5.1757      1.00000
      3      -3.2112      1.00000
      4      -0.4944      1.00000
      5       0.1936      1.00000
      6       1.6421      1.00000
      7       3.0311     -0.00494
      8       3.5747     -0.00000
      9       5.8288     -0.00000
     10       6.4509     -0.00000
     11       6.9456     -0.00000
     12       8.0589     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6060      1.00000
      2      -5.1757      1.00000
      3      -3.2112      1.00000
      4      -0.4944      1.00000
      5       0.1936      1.00000
      6       1.6421      1.00000
      7       3.0311     -0.00494
      8       3.5747     -0.00000
      9       5.8288     -0.00000
     10       6.4509     -0.00000
     11       6.9456     -0.00000
     12       8.0589     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6060      1.00000
      2      -5.1757      1.00000
      3      -3.2112      1.00000
      4      -0.4944      1.00000
      5       0.1936      1.00000
      6       1.6421      1.00000
      7       3.0311     -0.00494
      8       3.5747     -0.00000
      9       5.8288     -0.00000
     10       6.4509     -0.00000
     11       6.9456     -0.00000
     12       8.0589     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6060      1.00000
      2      -5.1757      1.00000
      3      -3.2112      1.00000
      4      -0.4944      1.00000
      5       0.1936      1.00000
      6       1.6421      1.00000
      7       3.0311     -0.00494
      8       3.5747     -0.00000
      9       5.8288     -0.00000
     10       6.4509     -0.00000
     11       6.9456     -0.00000
     12       8.0589     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6060      1.00000
      2      -5.1757      1.00000
      3      -3.2112      1.00000
      4      -0.4944      1.00000
      5       0.1936      1.00000
      6       1.6421      1.00000
      7       3.0311     -0.00494
      8       3.5747     -0.00000
      9       5.8288     -0.00000
     10       6.4509     -0.00000
     11       6.9456     -0.00000
     12       8.0589     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6060      1.00000
      2      -5.1757      1.00000
      3      -3.2112      1.00000
      4      -0.4944      1.00000
      5       0.1936      1.00000
      6       1.6421      1.00000
      7       3.0311     -0.00494
      8       3.5747     -0.00000
      9       5.8288     -0.00000
     10       6.4509     -0.00000
     11       6.9456     -0.00000
     12       8.0589     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6497      1.00000
      2      -3.6110      1.00000
      3      -2.2491      1.00000
      4      -2.2087      1.00000
      5      -0.5894      1.00000
      6       0.2915      1.00000
      7       2.6719      0.22728
      8       3.0099     -0.00703
      9       5.3531     -0.00000
     10       5.9445     -0.00000
     11       6.3130     -0.00000
     12       7.5747     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6497      1.00000
      2      -3.6110      1.00000
      3      -2.2491      1.00000
      4      -2.2087      1.00000
      5      -0.5894      1.00000
      6       0.2915      1.00000
      7       2.6719      0.22728
      8       3.0099     -0.00703
      9       5.3531     -0.00000
     10       5.9445     -0.00000
     11       6.3130     -0.00000
     12       7.5747     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6497      1.00000
      2      -3.6110      1.00000
      3      -2.2491      1.00000
      4      -2.2087      1.00000
      5      -0.5894      1.00000
      6       0.2915      1.00000
      7       2.6719      0.22728
      8       3.0099     -0.00703
      9       5.3531     -0.00000
     10       5.9445     -0.00000
     11       6.3130     -0.00000
     12       7.5747     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9784      1.00000
      2      -5.5494      1.00000
      3      -3.5814      1.00000
      4      -0.6934      1.00000
      5       2.1125      1.00147
      6       2.9881     -0.00972
      7       3.3357     -0.00000
      8       4.4229     -0.00000
      9       4.4554     -0.00000
     10       5.8797     -0.00000
     11       6.6034     -0.00000
     12       6.7156     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9784      1.00000
      2      -5.5494      1.00000
      3      -3.5814      1.00000
      4      -0.6934      1.00000
      5       2.1125      1.00147
      6       2.9881     -0.00972
      7       3.3357     -0.00000
      8       4.4229     -0.00000
      9       4.4554     -0.00000
     10       5.8797     -0.00000
     11       6.6034     -0.00000
     12       6.7156     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9784      1.00000
      2      -5.5494      1.00000
      3      -3.5814      1.00000
      4      -0.6934      1.00000
      5       2.1125      1.00147
      6       2.9881     -0.00972
      7       3.3357     -0.00000
      8       4.4229     -0.00000
      9       4.4554     -0.00000
     10       5.8797     -0.00000
     11       6.6034     -0.00000
     12       6.7156     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3748      1.00000
      2      -2.9444      1.00000
      3      -1.0681      1.00000
      4      -1.0598      1.00000
      5       0.3527      1.00000
      6       1.7408      1.00000
      7       2.2323      1.01260
      8       2.5923      0.54118
      9       3.8999     -0.00000
     10       5.1565     -0.00000
     11       5.4064     -0.00000
     12       5.9555     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3748      1.00000
      2      -2.9444      1.00000
      3      -1.0681      1.00000
      4      -1.0598      1.00000
      5       0.3527      1.00000
      6       1.7408      1.00000
      7       2.2323      1.01260
      8       2.5923      0.54118
      9       3.8999     -0.00000
     10       5.1565     -0.00000
     11       5.4064     -0.00000
     12       5.9555     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3748      1.00000
      2      -2.9444      1.00000
      3      -1.0681      1.00000
      4      -1.0598      1.00000
      5       0.3527      1.00000
      6       1.7408      1.00000
      7       2.2323      1.01260
      8       2.5923      0.54118
      9       3.8999     -0.00000
     10       5.1565     -0.00000
     11       5.4064     -0.00000
     12       5.9555     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3748      1.00000
      2      -2.9444      1.00000
      3      -1.0681      1.00000
      4      -1.0598      1.00000
      5       0.3527      1.00000
      6       1.7408      1.00000
      7       2.2323      1.01260
      8       2.5923      0.54118
      9       3.8999     -0.00000
     10       5.1565     -0.00000
     11       5.4064     -0.00000
     12       5.9555     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3748      1.00000
      2      -2.9444      1.00000
      3      -1.0681      1.00000
      4      -1.0598      1.00000
      5       0.3527      1.00000
      6       1.7408      1.00000
      7       2.2323      1.01260
      8       2.5923      0.54118
      9       3.8999     -0.00000
     10       5.1565     -0.00000
     11       5.4064     -0.00000
     12       5.9555     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3748      1.00000
      2      -2.9444      1.00000
      3      -1.0681      1.00000
      4      -1.0598      1.00000
      5       0.3527      1.00000
      6       1.7408      1.00000
      7       2.2323      1.01260
      8       2.5923      0.54118
      9       3.8999     -0.00000
     10       5.1565     -0.00000
     11       5.4064     -0.00000
     12       5.9555     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4854      1.00000
      2      -1.3894      1.00000
      3      -1.3878      1.00000
      4      -0.1048      1.00000
      5      -0.0885      1.00000
      6      -0.0183      1.00000
      7       1.6121      1.00000
      8       1.6209      1.00000
      9       3.1092     -0.00100
     10       4.9169     -0.00000
     11       5.3057     -0.00000
     12       5.3076     -0.00000
 Fermi energy:         2.6033635986

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4256      1.00000
      2     -10.0217      1.00000
      3      -8.0703      1.00000
      4      -5.1877      1.00000
      5      -1.9138      1.00000
      6       2.0503      1.00033
      7       4.5249     -0.00000
      8       6.5219     -0.00000
      9       6.7337     -0.00000
     10      10.8511      0.00000
     11      10.8814      0.00000
     12      15.4973      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0557      1.00000
      2      -9.6498      1.00000
      3      -7.6955      1.00000
      4      -4.8032      1.00000
      5      -1.5353      1.00000
      6       2.4254      1.00938
      7       4.8420     -0.00000
      8       6.8293     -0.00000
      9       7.0330     -0.00000
     10      10.9055      0.00000
     11      11.1414      0.00000
     12      11.5540      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0557      1.00000
      2      -9.6498      1.00000
      3      -7.6955      1.00000
      4      -4.8032      1.00000
      5      -1.5353      1.00000
      6       2.4254      1.00938
      7       4.8420     -0.00000
      8       6.8293     -0.00000
      9       7.0330     -0.00000
     10      10.9055      0.00000
     11      11.1414      0.00000
     12      11.5540      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0557      1.00000
      2      -9.6498      1.00000
      3      -7.6955      1.00000
      4      -4.8032      1.00000
      5      -1.5353      1.00000
      6       2.4254      1.00938
      7       4.8420     -0.00000
      8       6.8293     -0.00000
      9       7.0330     -0.00000
     10      10.9055      0.00000
     11      11.1414      0.00000
     12      11.5540      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9456      1.00000
      2      -8.5335      1.00000
      3      -6.5711      1.00000
      4      -3.6559      1.00000
      5      -0.4126      1.00000
      6       3.4544     -0.00000
      7       5.6844     -0.00000
      8       6.5910     -0.00000
      9       7.7352     -0.00000
     10       7.8851     -0.00000
     11       8.1184      0.00000
     12       9.5399      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9456      1.00000
      2      -8.5335      1.00000
      3      -6.5711      1.00000
      4      -3.6559      1.00000
      5      -0.4126      1.00000
      6       3.4544     -0.00000
      7       5.6844     -0.00000
      8       6.5910     -0.00000
      9       7.7352     -0.00000
     10       7.8851     -0.00000
     11       8.1184      0.00000
     12       9.5399      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9456      1.00000
      2      -8.5335      1.00000
      3      -6.5711      1.00000
      4      -3.6559      1.00000
      5      -0.4126      1.00000
      6       3.4544     -0.00000
      7       5.6844     -0.00000
      8       6.5910     -0.00000
      9       7.7352     -0.00000
     10       7.8851     -0.00000
     11       8.1184      0.00000
     12       9.5399      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0927      1.00000
      2      -6.6694      1.00000
      3      -4.6985      1.00000
      4      -1.7809      1.00000
      5       1.2035      1.00000
      6       2.1380      1.00254
      7       3.4624     -0.00000
      8       5.2120     -0.00000
      9       5.4084     -0.00000
     10       7.4017     -0.00000
     11       7.8987     -0.00000
     12       9.2775      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0927      1.00000
      2      -6.6694      1.00000
      3      -4.6985      1.00000
      4      -1.7809      1.00000
      5       1.2035      1.00000
      6       2.1380      1.00254
      7       3.4624     -0.00000
      8       5.2120     -0.00000
      9       5.4084     -0.00000
     10       7.4017     -0.00000
     11       7.8987     -0.00000
     12       9.2778      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0927      1.00000
      2      -6.6694      1.00000
      3      -4.6985      1.00000
      4      -1.7809      1.00000
      5       1.2035      1.00000
      6       2.1380      1.00254
      7       3.4624     -0.00000
      8       5.2120     -0.00000
      9       5.4084     -0.00000
     10       7.4017     -0.00000
     11       7.8987     -0.00000
     12       9.2790      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4903      1.00000
      2      -4.0594      1.00000
      3      -2.1705      1.00000
      4      -2.1390      1.00000
      5      -0.7308      1.00000
      6       0.8964      1.00000
      7       1.6258      1.00000
      8       4.0360     -0.00000
      9       4.2821     -0.00000
     10       7.0555     -0.00000
     11       7.5452     -0.00000
     12       9.7246      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4903      1.00000
      2      -4.0594      1.00000
      3      -2.1705      1.00000
      4      -2.1390      1.00000
      5      -0.7308      1.00000
      6       0.8964      1.00000
      7       1.6258      1.00000
      8       4.0360     -0.00000
      9       4.2821     -0.00000
     10       7.0555     -0.00000
     11       7.5452     -0.00000
     12       9.7246      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4903      1.00000
      2      -4.0594      1.00000
      3      -2.1705      1.00000
      4      -2.1390      1.00000
      5      -0.7308      1.00000
      6       0.8964      1.00000
      7       1.6258      1.00000
      8       4.0360     -0.00000
      9       4.2821     -0.00000
     10       7.0555     -0.00000
     11       7.5452     -0.00000
     12       9.7246      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3158      1.00000
      2      -8.9058      1.00000
      3      -6.9460      1.00000
      4      -4.0375      1.00000
      5      -0.7841      1.00000
      6       3.1341     -0.00056
      7       5.4555     -0.00000
      8       7.3977     -0.00000
      9       7.5566     -0.00000
     10       9.2520      0.00000
     11       9.2585      0.00000
     12      10.2671      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3158      1.00000
      2      -8.9058      1.00000
      3      -6.9460      1.00000
      4      -4.0375      1.00000
      5      -0.7841      1.00000
      6       3.1341     -0.00056
      7       5.4555     -0.00000
      8       7.3977     -0.00000
      9       7.5566     -0.00000
     10       9.2520      0.00000
     11       9.2585      0.00000
     12      10.2680      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3158      1.00000
      2      -8.9058      1.00000
      3      -6.9460      1.00000
      4      -4.0375      1.00000
      5      -0.7841      1.00000
      6       3.1341     -0.00056
      7       5.4555     -0.00000
      8       7.3977     -0.00000
      9       7.5566     -0.00000
     10       9.2520      0.00000
     11       9.2585      0.00000
     12      10.2644      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4158      1.00000
      3      -5.4476      1.00000
      4      -2.5215      1.00000
      5       0.6758      1.00000
      6       4.0051     -0.00000
      7       4.9026     -0.00000
      8       5.8935     -0.00000
      9       6.7021     -0.00000
     10       7.4633     -0.00000
     11       7.5986     -0.00000
     12       8.7613      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4158      1.00000
      3      -5.4476      1.00000
      4      -2.5215      1.00000
      5       0.6758      1.00000
      6       4.0051     -0.00000
      7       4.9026     -0.00000
      8       5.8935     -0.00000
      9       6.7021     -0.00000
     10       7.4633     -0.00000
     11       7.5986     -0.00000
     12       8.7613      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4158      1.00000
      3      -5.4476      1.00000
      4      -2.5215      1.00000
      5       0.6758      1.00000
      6       4.0051     -0.00000
      7       4.9026     -0.00000
      8       5.8935     -0.00000
      9       6.7021     -0.00000
     10       7.4633     -0.00000
     11       7.5986     -0.00000
     12       8.7613      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4158      1.00000
      3      -5.4476      1.00000
      4      -2.5215      1.00000
      5       0.6758      1.00000
      6       4.0051     -0.00000
      7       4.9026     -0.00000
      8       5.8935     -0.00000
      9       6.7021     -0.00000
     10       7.4633     -0.00000
     11       7.5986     -0.00000
     12       8.7613      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4158      1.00000
      3      -5.4476      1.00000
      4      -2.5215      1.00000
      5       0.6758      1.00000
      6       4.0051     -0.00000
      7       4.9026     -0.00000
      8       5.8935     -0.00000
      9       6.7021     -0.00000
     10       7.4633     -0.00000
     11       7.5986     -0.00000
     12       8.7613      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4158      1.00000
      3      -5.4476      1.00000
      4      -2.5215      1.00000
      5       0.6758      1.00000
      6       4.0051     -0.00000
      7       4.9026     -0.00000
      8       5.8935     -0.00000
      9       6.7021     -0.00000
     10       7.4633     -0.00000
     11       7.5986     -0.00000
     12       8.7613      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6070      1.00000
      2      -5.1767      1.00000
      3      -3.2126      1.00000
      4      -0.4959      1.00000
      5       0.1923      1.00000
      6       1.6413      1.00000
      7       3.0299     -0.00504
      8       3.5734     -0.00000
      9       5.8278     -0.00000
     10       6.4498     -0.00000
     11       6.9446     -0.00000
     12       8.0581     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6070      1.00000
      2      -5.1767      1.00000
      3      -3.2126      1.00000
      4      -0.4959      1.00000
      5       0.1923      1.00000
      6       1.6413      1.00000
      7       3.0299     -0.00504
      8       3.5734     -0.00000
      9       5.8278     -0.00000
     10       6.4498     -0.00000
     11       6.9446     -0.00000
     12       8.0581     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6070      1.00000
      2      -5.1767      1.00000
      3      -3.2126      1.00000
      4      -0.4959      1.00000
      5       0.1923      1.00000
      6       1.6413      1.00000
      7       3.0299     -0.00504
      8       3.5734     -0.00000
      9       5.8278     -0.00000
     10       6.4498     -0.00000
     11       6.9446     -0.00000
     12       8.0581     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6070      1.00000
      2      -5.1767      1.00000
      3      -3.2126      1.00000
      4      -0.4959      1.00000
      5       0.1923      1.00000
      6       1.6413      1.00000
      7       3.0299     -0.00504
      8       3.5734     -0.00000
      9       5.8278     -0.00000
     10       6.4498     -0.00000
     11       6.9446     -0.00000
     12       8.0581     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6070      1.00000
      2      -5.1767      1.00000
      3      -3.2126      1.00000
      4      -0.4959      1.00000
      5       0.1923      1.00000
      6       1.6413      1.00000
      7       3.0299     -0.00504
      8       3.5734     -0.00000
      9       5.8278     -0.00000
     10       6.4498     -0.00000
     11       6.9446     -0.00000
     12       8.0581     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6070      1.00000
      2      -5.1767      1.00000
      3      -3.2126      1.00000
      4      -0.4959      1.00000
      5       0.1923      1.00000
      6       1.6413      1.00000
      7       3.0299     -0.00504
      8       3.5734     -0.00000
      9       5.8278     -0.00000
     10       6.4498     -0.00000
     11       6.9446     -0.00000
     12       8.0581     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6509      1.00000
      2      -3.6118      1.00000
      3      -2.2505      1.00000
      4      -2.2094      1.00000
      5      -0.5904      1.00000
      6       0.2900      1.00000
      7       2.6690      0.23659
      8       3.0091     -0.00713
      9       5.3516     -0.00000
     10       5.9439     -0.00000
     11       6.3121     -0.00000
     12       7.5737     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6509      1.00000
      2      -3.6118      1.00000
      3      -2.2505      1.00000
      4      -2.2094      1.00000
      5      -0.5904      1.00000
      6       0.2900      1.00000
      7       2.6690      0.23659
      8       3.0091     -0.00713
      9       5.3516     -0.00000
     10       5.9439     -0.00000
     11       6.3121     -0.00000
     12       7.5737     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6509      1.00000
      2      -3.6118      1.00000
      3      -2.2505      1.00000
      4      -2.2094      1.00000
      5      -0.5904      1.00000
      6       0.2900      1.00000
      7       2.6690      0.23659
      8       3.0091     -0.00713
      9       5.3516     -0.00000
     10       5.9439     -0.00000
     11       6.3121     -0.00000
     12       7.5737     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9794      1.00000
      2      -5.5503      1.00000
      3      -3.5828      1.00000
      4      -0.6951      1.00000
      5       2.1112      1.00143
      6       2.9872     -0.00984
      7       3.3349     -0.00000
      8       4.4216     -0.00000
      9       4.4545     -0.00000
     10       5.8786     -0.00000
     11       6.6025     -0.00000
     12       6.7145     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9794      1.00000
      2      -5.5503      1.00000
      3      -3.5828      1.00000
      4      -0.6951      1.00000
      5       2.1112      1.00143
      6       2.9872     -0.00984
      7       3.3349     -0.00000
      8       4.4216     -0.00000
      9       4.4545     -0.00000
     10       5.8786     -0.00000
     11       6.6025     -0.00000
     12       6.7145     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9794      1.00000
      2      -5.5503      1.00000
      3      -3.5828      1.00000
      4      -0.6951      1.00000
      5       2.1112      1.00143
      6       2.9872     -0.00984
      7       3.3349     -0.00000
      8       4.4216     -0.00000
      9       4.4545     -0.00000
     10       5.8786     -0.00000
     11       6.6025     -0.00000
     12       6.7145     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9455      1.00000
      3      -1.0694      1.00000
      4      -1.0610      1.00000
      5       0.3514      1.00000
      6       1.7397      1.00000
      7       2.2312      1.01243
      8       2.5901      0.54980
      9       3.8989     -0.00000
     10       5.1553     -0.00000
     11       5.4054     -0.00000
     12       5.9539     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9455      1.00000
      3      -1.0694      1.00000
      4      -1.0610      1.00000
      5       0.3514      1.00000
      6       1.7397      1.00000
      7       2.2312      1.01243
      8       2.5901      0.54980
      9       3.8989     -0.00000
     10       5.1553     -0.00000
     11       5.4054     -0.00000
     12       5.9539     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9455      1.00000
      3      -1.0694      1.00000
      4      -1.0610      1.00000
      5       0.3514      1.00000
      6       1.7397      1.00000
      7       2.2312      1.01243
      8       2.5901      0.54980
      9       3.8989     -0.00000
     10       5.1553     -0.00000
     11       5.4054     -0.00000
     12       5.9539     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9455      1.00000
      3      -1.0694      1.00000
      4      -1.0610      1.00000
      5       0.3514      1.00000
      6       1.7397      1.00000
      7       2.2312      1.01243
      8       2.5901      0.54980
      9       3.8989     -0.00000
     10       5.1553     -0.00000
     11       5.4054     -0.00000
     12       5.9539     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9455      1.00000
      3      -1.0694      1.00000
      4      -1.0610      1.00000
      5       0.3514      1.00000
      6       1.7397      1.00000
      7       2.2312      1.01243
      8       2.5901      0.54980
      9       3.8989     -0.00000
     10       5.1553     -0.00000
     11       5.4054     -0.00000
     12       5.9539     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9455      1.00000
      3      -1.0694      1.00000
      4      -1.0610      1.00000
      5       0.3514      1.00000
      6       1.7397      1.00000
      7       2.2312      1.01243
      8       2.5901      0.54980
      9       3.8989     -0.00000
     10       5.1553     -0.00000
     11       5.4054     -0.00000
     12       5.9539     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4869      1.00000
      2      -1.3904      1.00000
      3      -1.3889      1.00000
      4      -0.1059      1.00000
      5      -0.0897      1.00000
      6      -0.0202      1.00000
      7       1.6112      1.00000
      8       1.6200      1.00000
      9       3.1076     -0.00104
     10       4.9142     -0.00000
     11       5.3045     -0.00000
     12       5.3064     -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
  8.086  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.558  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.558  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.522 -61.705   0.000   0.011  -0.000  -0.000  -0.037   0.000
-61.705  32.960  -0.000  -0.014   0.000   0.000   0.021  -0.000
  0.000  -0.000   2.125   0.000  -0.000  -0.329  -0.000   0.000
  0.011  -0.014   0.000   1.658  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.125   0.000   0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.037   0.021  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.029   0.016   0.000   0.003  -0.000  -0.000  -0.000   0.000
  0.016  -0.008  -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
  0.003  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.6716: real time     80.2326
    FORNL :  cpu time      0.3298: real time      0.3347
    FORCOR:  cpu time      1.8783: real time      1.8891
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.303E-06 0.384E-06 0.157E+03   0.440E-13 0.345E-13 -.156E+03   0.160E-06 -.167E-07 -.134E+01
   0.160E-05 0.143E-05 0.540E+02   -.159E-12 -.953E-13 -.536E+02   -.217E-05 -.165E-05 -.332E+00
   0.151E-05 -.791E-06 -.537E+02   0.163E-12 0.916E-13 0.535E+02   -.264E-05 0.765E-06 0.298E+00
   0.353E-06 0.722E-06 -.157E+03   -.476E-13 -.260E-13 0.156E+03   -.606E-06 -.605E-06 0.139E+01
 -----------------------------------------------------------------------------------------------
   0.174E-05 0.819E-06 -.983E-02   0.721E-15 0.484E-14 0.000E+00   -.526E-05 -.151E-05 0.144E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.022249
      1.42873      0.82488      2.35198         0.000000     -0.000000     -0.009539
      2.85746      1.64976      4.61804        -0.000001     -0.000000     -0.005327
      0.00000      0.00000      6.96235        -0.000000     -0.000000     -0.007383
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000001      0.005650


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88506106 eV

  energy  without entropy=      -10.87878183  energy(sigma->0) =      -10.88296799
 
 d Force = 0.1370603E-04[ 0.103E-04, 0.171E-04]  d Energy = 0.1774156E-04-0.404E-05
 d Force =-0.1278167E+00[-0.128E+00,-0.128E+00]  d Ewald  =-0.1278167E+00 0.216E-10


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


    POTLOK:  cpu time      1.8816: real time      1.8925


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.839E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4668
 eigenvalue spectrum of G is  1.4668  1.4668


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


    WAVPRE:  cpu time      0.0054: real time      0.0620
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0334: real time      0.0335
    POTLOK:  cpu time      1.8780: real time      1.8895
    EDDIAG:  cpu time     97.2210: real time     98.0142
    CHARGE:  cpu time      0.1315: real time      0.1328
 writing wavefunctions
     LOOP+:  cpu time    875.7780: real time    883.0880


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


    POTLOK:  cpu time      0.6436: real time      0.6489
    SETDIJ:  cpu time      1.2355: real time      1.2409
    TRIAL :  cpu time     97.4125: real time     98.2054
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.4296: real time    100.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2715083E-04  (-0.7154769E-04)
 number of electron      12.0000000 magnetization      -0.0021281
 augmentation part       -0.0003158 magnetization       0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.96880486
  -Hartree energ DENC   =      -518.25224719
  -exchange      EXHF   =        26.54401269
  -V(xc)+E(xc)   XCENC  =       -66.87015447
  PAW double counting   =     80456.26829006   -80375.50362919
  entropy T*S    EENTRO =        -0.00628046
  eigenvalues    EBANDS =       -34.94326761
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88503445 eV

  energy without entropy =      -10.87875398  energy(sigma->0) =      -10.88294096
  exchange ACFDT corr.  =        -0.00756115  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time     97.4077: real time     98.2137
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.4217: real time    100.2400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2295383E-04  (-0.1487334E-04)
 number of electron      12.0000000 magnetization      -0.0021493
 augmentation part       -0.0003143 magnetization       0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.96880486
  -Hartree energ DENC   =      -518.18542626
  -exchange      EXHF   =        26.54374192
  -V(xc)+E(xc)   XCENC  =       -66.87024325
  PAW double counting   =     80454.82630831   -80374.06162611
  entropy T*S    EENTRO =        -0.00628367
  eigenvalues    EBANDS =       -35.00976956
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88505740 eV

  energy without entropy =      -10.87877373  energy(sigma->0) =      -10.88296285
  exchange ACFDT corr.  =        -0.00756659  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6477
    SETDIJ:  cpu time      1.2370: real time      1.2423
    TRIAL :  cpu time     97.2038: real time     97.9930
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1324: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.2177: real time    100.0190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9568961E-05  (-0.1495590E-04)
 number of electron      12.0000000 magnetization      -0.0021742
 augmentation part       -0.0003133 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.96880486
  -Hartree energ DENC   =      -518.14496121
  -exchange      EXHF   =        26.54359876
  -V(xc)+E(xc)   XCENC  =       -66.87028913
  PAW double counting   =     80454.17373626   -80373.40904036
  entropy T*S    EENTRO =        -0.00628428
  eigenvalues    EBANDS =       -35.05006563
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88506697 eV

  energy without entropy =      -10.87878269  energy(sigma->0) =      -10.88297221
  exchange ACFDT corr.  =        -0.00757103  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2374: real time      1.2428
    TRIAL :  cpu time     97.3482: real time     98.1350
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     96.9583: real time     97.7181
    CHARGE:  cpu time      0.1313: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time    196.3199: real time    197.8786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3909037E-05  (-0.8070912E-05)
 number of electron      12.0000000 magnetization      -0.0022012
 augmentation part       -0.0003126 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.96880486
  -Hartree energ DENC   =      -518.15490471
  -exchange      EXHF   =        26.54380192
  -V(xc)+E(xc)   XCENC  =       -66.87026324
  PAW double counting   =     80454.41215408   -80373.64747117
  entropy T*S    EENTRO =        -0.00628309
  eigenvalues    EBANDS =       -35.04021223
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88507088 eV

  energy without entropy =      -10.87878779  energy(sigma->0) =      -10.88297652
  exchange ACFDT corr.  =        -0.00757124  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9088


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4902       2 -70.3885       3 -70.3746       4 -70.4659
 
 
 
 E-fermi :   2.6033     XC(G=0):  -4.7699     alpha+bet : -8.1680

 Fermi energy:         2.6033029614

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4258      1.00000
      2     -10.0227      1.00000
      3      -8.0692      1.00000
      4      -5.1862      1.00000
      5      -1.9129      1.00000
      6       2.0516      1.00034
      7       4.5262     -0.00000
      8       6.5225     -0.00000
      9       6.7353     -0.00000
     10      10.8518      0.00000
     11      10.8826      0.00000
     12      15.4596      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0559      1.00000
      2      -9.6508      1.00000
      3      -7.6943      1.00000
      4      -4.8017      1.00000
      5      -1.5344      1.00000
      6       2.4266      1.00810
      7       4.8432     -0.00000
      8       6.8299     -0.00000
      9       7.0346     -0.00000
     10      10.9060      0.00000
     11      11.1423      0.00000
     12      11.5539      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0559      1.00000
      2      -9.6508      1.00000
      3      -7.6943      1.00000
      4      -4.8017      1.00000
      5      -1.5344      1.00000
      6       2.4266      1.00810
      7       4.8432     -0.00000
      8       6.8299     -0.00000
      9       7.0346     -0.00000
     10      10.9060      0.00000
     11      11.1423      0.00000
     12      11.5539      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0559      1.00000
      2      -9.6508      1.00000
      3      -7.6943      1.00000
      4      -4.8017      1.00000
      5      -1.5344      1.00000
      6       2.4266      1.00810
      7       4.8432     -0.00000
      8       6.8299     -0.00000
      9       7.0346     -0.00000
     10      10.9060      0.00000
     11      11.1423      0.00000
     12      11.5539      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9458      1.00000
      2      -8.5344      1.00000
      3      -6.5699      1.00000
      4      -3.6542      1.00000
      5      -0.4117      1.00000
      6       3.4555     -0.00000
      7       5.6856     -0.00000
      8       6.5911     -0.00000
      9       7.7352     -0.00000
     10       7.8850     -0.00000
     11       8.1195      0.00000
     12       9.5408      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9458      1.00000
      2      -8.5344      1.00000
      3      -6.5699      1.00000
      4      -3.6542      1.00000
      5      -0.4117      1.00000
      6       3.4555     -0.00000
      7       5.6856     -0.00000
      8       6.5911     -0.00000
      9       7.7352     -0.00000
     10       7.8850     -0.00000
     11       8.1195      0.00000
     12       9.5408      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9458      1.00000
      2      -8.5344      1.00000
      3      -6.5699      1.00000
      4      -3.6542      1.00000
      5      -0.4117      1.00000
      6       3.4555     -0.00000
      7       5.6856     -0.00000
      8       6.5911     -0.00000
      9       7.7352     -0.00000
     10       7.8850     -0.00000
     11       8.1195      0.00000
     12       9.5408      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0928      1.00000
      2      -6.6703      1.00000
      3      -4.6972      1.00000
      4      -1.7790      1.00000
      5       1.2042      1.00000
      6       2.1381      1.00256
      7       3.4616     -0.00000
      8       5.2132     -0.00000
      9       5.4094     -0.00000
     10       7.4028     -0.00000
     11       7.9002     -0.00000
     12       9.2978      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0928      1.00000
      2      -6.6703      1.00000
      3      -4.6972      1.00000
      4      -1.7790      1.00000
      5       1.2042      1.00000
      6       2.1381      1.00256
      7       3.4616     -0.00000
      8       5.2132     -0.00000
      9       5.4094     -0.00000
     10       7.4028     -0.00000
     11       7.9002     -0.00000
     12       9.2829      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0928      1.00000
      2      -6.6703      1.00000
      3      -4.6972      1.00000
      4      -1.7790      1.00000
      5       1.2042      1.00000
      6       2.1381      1.00256
      7       3.4616     -0.00000
      8       5.2132     -0.00000
      9       5.4094     -0.00000
     10       7.4028     -0.00000
     11       7.9002     -0.00000
     12       9.4133      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4904      1.00000
      2      -4.0603      1.00000
      3      -2.1698      1.00000
      4      -2.1385      1.00000
      5      -0.7314      1.00000
      6       0.8978      1.00000
      7       1.6280      1.00000
      8       4.0374     -0.00000
      9       4.2835     -0.00000
     10       7.0563     -0.00000
     11       7.5463     -0.00000
     12       9.7244      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4904      1.00000
      2      -4.0603      1.00000
      3      -2.1698      1.00000
      4      -2.1385      1.00000
      5      -0.7314      1.00000
      6       0.8978      1.00000
      7       1.6280      1.00000
      8       4.0374     -0.00000
      9       4.2835     -0.00000
     10       7.0563     -0.00000
     11       7.5463     -0.00000
     12       9.7244      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4904      1.00000
      2      -4.0603      1.00000
      3      -2.1698      1.00000
      4      -2.1385      1.00000
      5      -0.7314      1.00000
      6       0.8978      1.00000
      7       1.6280      1.00000
      8       4.0374     -0.00000
      9       4.2835     -0.00000
     10       7.0563     -0.00000
     11       7.5463     -0.00000
     12       9.7244      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3159      1.00000
      2      -8.9067      1.00000
      3      -6.9448      1.00000
      4      -4.0359      1.00000
      5      -0.7833      1.00000
      6       3.1352     -0.00055
      7       5.4568     -0.00000
      8       7.3982     -0.00000
      9       7.5580     -0.00000
     10       9.2537      0.00000
     11       9.2565      0.00000
     12      10.2649      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3159      1.00000
      2      -8.9067      1.00000
      3      -6.9448      1.00000
      4      -4.0359      1.00000
      5      -0.7833      1.00000
      6       3.1352     -0.00055
      7       5.4568     -0.00000
      8       7.3982     -0.00000
      9       7.5580     -0.00000
     10       9.2537      0.00000
     11       9.2565      0.00000
     12      10.2650      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3159      1.00000
      2      -8.9067      1.00000
      3      -6.9448      1.00000
      4      -4.0359      1.00000
      5      -0.7833      1.00000
      6       3.1352     -0.00055
      7       5.4568     -0.00000
      8       7.3982     -0.00000
      9       7.5580     -0.00000
     10       9.2537      0.00000
     11       9.2565      0.00000
     12      10.2649      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8347      1.00000
      2      -7.4167      1.00000
      3      -5.4463      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0054     -0.00000
      7       4.9032     -0.00000
      8       5.8925     -0.00000
      9       6.7032     -0.00000
     10       7.4637     -0.00000
     11       7.5993     -0.00000
     12       8.7608      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8347      1.00000
      2      -7.4167      1.00000
      3      -5.4463      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0054     -0.00000
      7       4.9032     -0.00000
      8       5.8925     -0.00000
      9       6.7032     -0.00000
     10       7.4637     -0.00000
     11       7.5993     -0.00000
     12       8.7608      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8347      1.00000
      2      -7.4167      1.00000
      3      -5.4463      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0054     -0.00000
      7       4.9032     -0.00000
      8       5.8925     -0.00000
      9       6.7032     -0.00000
     10       7.4637     -0.00000
     11       7.5993     -0.00000
     12       8.7608      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8347      1.00000
      2      -7.4167      1.00000
      3      -5.4463      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0054     -0.00000
      7       4.9032     -0.00000
      8       5.8925     -0.00000
      9       6.7032     -0.00000
     10       7.4637     -0.00000
     11       7.5993     -0.00000
     12       8.7608      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8347      1.00000
      2      -7.4167      1.00000
      3      -5.4463      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0054     -0.00000
      7       4.9032     -0.00000
      8       5.8925     -0.00000
      9       6.7032     -0.00000
     10       7.4637     -0.00000
     11       7.5993     -0.00000
     12       8.7608      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8347      1.00000
      2      -7.4167      1.00000
      3      -5.4463      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0054     -0.00000
      7       4.9032     -0.00000
      8       5.8925     -0.00000
      9       6.7032     -0.00000
     10       7.4637     -0.00000
     11       7.5993     -0.00000
     12       8.7608      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1775      1.00000
      3      -3.2112      1.00000
      4      -0.4946      1.00000
      5       0.1927      1.00000
      6       1.6406      1.00000
      7       3.0310     -0.00493
      8       3.5747     -0.00000
      9       5.8285     -0.00000
     10       6.4509     -0.00000
     11       6.9452     -0.00000
     12       8.0575     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1775      1.00000
      3      -3.2112      1.00000
      4      -0.4946      1.00000
      5       0.1927      1.00000
      6       1.6406      1.00000
      7       3.0310     -0.00493
      8       3.5747     -0.00000
      9       5.8285     -0.00000
     10       6.4509     -0.00000
     11       6.9452     -0.00000
     12       8.0575     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1775      1.00000
      3      -3.2112      1.00000
      4      -0.4946      1.00000
      5       0.1927      1.00000
      6       1.6406      1.00000
      7       3.0310     -0.00493
      8       3.5747     -0.00000
      9       5.8285     -0.00000
     10       6.4509     -0.00000
     11       6.9452     -0.00000
     12       8.0575     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1775      1.00000
      3      -3.2112      1.00000
      4      -0.4946      1.00000
      5       0.1927      1.00000
      6       1.6406      1.00000
      7       3.0310     -0.00493
      8       3.5747     -0.00000
      9       5.8285     -0.00000
     10       6.4509     -0.00000
     11       6.9452     -0.00000
     12       8.0575     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1775      1.00000
      3      -3.2112      1.00000
      4      -0.4946      1.00000
      5       0.1927      1.00000
      6       1.6406      1.00000
      7       3.0310     -0.00493
      8       3.5747     -0.00000
      9       5.8285     -0.00000
     10       6.4509     -0.00000
     11       6.9452     -0.00000
     12       8.0575     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1775      1.00000
      3      -3.2112      1.00000
      4      -0.4946      1.00000
      5       0.1927      1.00000
      6       1.6406      1.00000
      7       3.0310     -0.00493
      8       3.5747     -0.00000
      9       5.8285     -0.00000
     10       6.4509     -0.00000
     11       6.9452     -0.00000
     12       8.0575     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6508      1.00000
      2      -3.6120      1.00000
      3      -2.2508      1.00000
      4      -2.2107      1.00000
      5      -0.5895      1.00000
      6       0.2917      1.00000
      7       2.6723      0.22527
      8       3.0100     -0.00699
      9       5.3526     -0.00000
     10       5.9445     -0.00000
     11       6.3124     -0.00000
     12       7.5731     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6508      1.00000
      2      -3.6120      1.00000
      3      -2.2508      1.00000
      4      -2.2107      1.00000
      5      -0.5895      1.00000
      6       0.2917      1.00000
      7       2.6723      0.22527
      8       3.0100     -0.00699
      9       5.3526     -0.00000
     10       5.9445     -0.00000
     11       6.3124     -0.00000
     12       7.5731     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6508      1.00000
      2      -3.6120      1.00000
      3      -2.2508      1.00000
      4      -2.2107      1.00000
      5      -0.5895      1.00000
      6       0.2917      1.00000
      7       2.6723      0.22527
      8       3.0100     -0.00699
      9       5.3526     -0.00000
     10       5.9445     -0.00000
     11       6.3124     -0.00000
     12       7.5731     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9795      1.00000
      2      -5.5512      1.00000
      3      -3.5814      1.00000
      4      -0.6932      1.00000
      5       2.1119      1.00146
      6       2.9872     -0.00977
      7       3.3351     -0.00000
      8       4.4214     -0.00000
      9       4.4534     -0.00000
     10       5.8797     -0.00000
     11       6.6034     -0.00000
     12       6.7158     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9795      1.00000
      2      -5.5512      1.00000
      3      -3.5814      1.00000
      4      -0.6932      1.00000
      5       2.1119      1.00146
      6       2.9872     -0.00977
      7       3.3351     -0.00000
      8       4.4214     -0.00000
      9       4.4534     -0.00000
     10       5.8797     -0.00000
     11       6.6034     -0.00000
     12       6.7158     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9795      1.00000
      2      -5.5512      1.00000
      3      -3.5814      1.00000
      4      -0.6932      1.00000
      5       2.1119      1.00146
      6       2.9872     -0.00977
      7       3.3351     -0.00000
      8       4.4214     -0.00000
      9       4.4534     -0.00000
     10       5.8797     -0.00000
     11       6.6034     -0.00000
     12       6.7158     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9463      1.00000
      3      -1.0665      1.00000
      4      -1.0626      1.00000
      5       0.3510      1.00000
      6       1.7405      1.00000
      7       2.2319      1.01257
      8       2.5916      0.54170
      9       3.8987     -0.00000
     10       5.1568     -0.00000
     11       5.4063     -0.00000
     12       5.9555     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9463      1.00000
      3      -1.0665      1.00000
      4      -1.0626      1.00000
      5       0.3510      1.00000
      6       1.7405      1.00000
      7       2.2319      1.01257
      8       2.5916      0.54170
      9       3.8987     -0.00000
     10       5.1568     -0.00000
     11       5.4063     -0.00000
     12       5.9555     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9463      1.00000
      3      -1.0665      1.00000
      4      -1.0626      1.00000
      5       0.3510      1.00000
      6       1.7405      1.00000
      7       2.2319      1.01257
      8       2.5916      0.54170
      9       3.8987     -0.00000
     10       5.1568     -0.00000
     11       5.4063     -0.00000
     12       5.9555     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9463      1.00000
      3      -1.0665      1.00000
      4      -1.0626      1.00000
      5       0.3510      1.00000
      6       1.7405      1.00000
      7       2.2319      1.01257
      8       2.5916      0.54170
      9       3.8987     -0.00000
     10       5.1568     -0.00000
     11       5.4063     -0.00000
     12       5.9555     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9463      1.00000
      3      -1.0665      1.00000
      4      -1.0626      1.00000
      5       0.3510      1.00000
      6       1.7405      1.00000
      7       2.2319      1.01257
      8       2.5916      0.54170
      9       3.8987     -0.00000
     10       5.1568     -0.00000
     11       5.4063     -0.00000
     12       5.9555     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3759      1.00000
      2      -2.9463      1.00000
      3      -1.0665      1.00000
      4      -1.0626      1.00000
      5       0.3510      1.00000
      6       1.7405      1.00000
      7       2.2319      1.01257
      8       2.5916      0.54170
      9       3.8987     -0.00000
     10       5.1568     -0.00000
     11       5.4063     -0.00000
     12       5.9555     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4868      1.00000
      2      -1.3902      1.00000
      3      -1.3890      1.00000
      4      -0.0984      1.00000
      5      -0.0983      1.00000
      6      -0.0207      1.00000
      7       1.6107      1.00000
      8       1.6222      1.00000
      9       3.1096     -0.00099
     10       4.9175     -0.00000
     11       5.3015     -0.00000
     12       5.3118     -0.00000
 Fermi energy:         2.6033029614

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4268      1.00000
      2     -10.0236      1.00000
      3      -8.0704      1.00000
      4      -5.1877      1.00000
      5      -1.9139      1.00000
      6       2.0507      1.00033
      7       4.5258     -0.00000
      8       6.5222     -0.00000
      9       6.7348     -0.00000
     10      10.8514      0.00000
     11      10.8822      0.00000
     12      15.4944      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0569      1.00000
      2      -9.6517      1.00000
      3      -7.6956      1.00000
      4      -4.8032      1.00000
      5      -1.5354      1.00000
      6       2.4257      1.00883
      7       4.8429     -0.00000
      8       6.8296     -0.00000
      9       7.0341     -0.00000
     10      10.9055      0.00000
     11      11.1419      0.00000
     12      11.5532      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0569      1.00000
      2      -9.6517      1.00000
      3      -7.6956      1.00000
      4      -4.8032      1.00000
      5      -1.5354      1.00000
      6       2.4257      1.00883
      7       4.8429     -0.00000
      8       6.8296     -0.00000
      9       7.0341     -0.00000
     10      10.9055      0.00000
     11      11.1419      0.00000
     12      11.5532      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0569      1.00000
      2      -9.6517      1.00000
      3      -7.6956      1.00000
      4      -4.8032      1.00000
      5      -1.5354      1.00000
      6       2.4257      1.00883
      7       4.8429     -0.00000
      8       6.8296     -0.00000
      9       7.0341     -0.00000
     10      10.9055      0.00000
     11      11.1419      0.00000
     12      11.5532      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9468      1.00000
      2      -8.5354      1.00000
      3      -6.5712      1.00000
      4      -3.6558      1.00000
      5      -0.4127      1.00000
      6       3.4547     -0.00000
      7       5.6850     -0.00000
      8       6.5904     -0.00000
      9       7.7347     -0.00000
     10       7.8844     -0.00000
     11       8.1191      0.00000
     12       9.5397      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9468      1.00000
      2      -8.5354      1.00000
      3      -6.5712      1.00000
      4      -3.6558      1.00000
      5      -0.4127      1.00000
      6       3.4547     -0.00000
      7       5.6850     -0.00000
      8       6.5904     -0.00000
      9       7.7347     -0.00000
     10       7.8844     -0.00000
     11       8.1191      0.00000
     12       9.5397      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9468      1.00000
      2      -8.5354      1.00000
      3      -6.5712      1.00000
      4      -3.6558      1.00000
      5      -0.4127      1.00000
      6       3.4547     -0.00000
      7       5.6850     -0.00000
      8       6.5904     -0.00000
      9       7.7347     -0.00000
     10       7.8844     -0.00000
     11       8.1191      0.00000
     12       9.5397      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.6714      1.00000
      3      -4.6986      1.00000
      4      -1.7809      1.00000
      5       1.2030      1.00000
      6       2.1372      1.00252
      7       3.4606     -0.00000
      8       5.2121     -0.00000
      9       5.4084     -0.00000
     10       7.4025     -0.00000
     11       7.8987     -0.00000
     12       9.2778      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.6714      1.00000
      3      -4.6986      1.00000
      4      -1.7809      1.00000
      5       1.2030      1.00000
      6       2.1372      1.00252
      7       3.4606     -0.00000
      8       5.2121     -0.00000
      9       5.4084     -0.00000
     10       7.4025     -0.00000
     11       7.8987     -0.00000
     12       9.2780      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0939      1.00000
      2      -6.6714      1.00000
      3      -4.6986      1.00000
      4      -1.7809      1.00000
      5       1.2030      1.00000
      6       2.1372      1.00252
      7       3.4606     -0.00000
      8       5.2121     -0.00000
      9       5.4084     -0.00000
     10       7.4025     -0.00000
     11       7.8987     -0.00000
     12       9.2791      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4915      1.00000
      2      -4.0614      1.00000
      3      -2.1711      1.00000
      4      -2.1398      1.00000
      5      -0.7326      1.00000
      6       0.8965      1.00000
      7       1.6256      1.00000
      8       4.0360     -0.00000
      9       4.2819     -0.00000
     10       7.0553     -0.00000
     11       7.5454     -0.00000
     12       9.7235      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4915      1.00000
      2      -4.0614      1.00000
      3      -2.1711      1.00000
      4      -2.1398      1.00000
      5      -0.7326      1.00000
      6       0.8965      1.00000
      7       1.6256      1.00000
      8       4.0360     -0.00000
      9       4.2819     -0.00000
     10       7.0553     -0.00000
     11       7.5454     -0.00000
     12       9.7235      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4915      1.00000
      2      -4.0614      1.00000
      3      -2.1711      1.00000
      4      -2.1398      1.00000
      5      -0.7326      1.00000
      6       0.8965      1.00000
      7       1.6256      1.00000
      8       4.0360     -0.00000
      9       4.2819     -0.00000
     10       7.0553     -0.00000
     11       7.5454     -0.00000
     12       9.7235      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3170      1.00000
      2      -8.9077      1.00000
      3      -6.9461      1.00000
      4      -4.0375      1.00000
      5      -0.7843      1.00000
      6       3.1344     -0.00056
      7       5.4564     -0.00000
      8       7.3980     -0.00000
      9       7.5575     -0.00000
     10       9.2530      0.00000
     11       9.2558      0.00000
     12      10.2645      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3170      1.00000
      2      -8.9077      1.00000
      3      -6.9461      1.00000
      4      -4.0375      1.00000
      5      -0.7843      1.00000
      6       3.1344     -0.00056
      7       5.4564     -0.00000
      8       7.3980     -0.00000
      9       7.5575     -0.00000
     10       9.2530      0.00000
     11       9.2558      0.00000
     12      10.2647      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3170      1.00000
      2      -8.9077      1.00000
      3      -6.9461      1.00000
      4      -4.0375      1.00000
      5      -0.7843      1.00000
      6       3.1344     -0.00056
      7       5.4564     -0.00000
      8       7.3980     -0.00000
      9       7.5575     -0.00000
     10       9.2530      0.00000
     11       9.2558      0.00000
     12      10.2645      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8358      1.00000
      2      -7.4177      1.00000
      3      -5.4477      1.00000
      4      -2.5215      1.00000
      5       0.6756      1.00000
      6       4.0046     -0.00000
      7       4.9021     -0.00000
      8       5.8917     -0.00000
      9       6.7027     -0.00000
     10       7.4628     -0.00000
     11       7.5981     -0.00000
     12       8.7601      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8358      1.00000
      2      -7.4177      1.00000
      3      -5.4477      1.00000
      4      -2.5215      1.00000
      5       0.6756      1.00000
      6       4.0046     -0.00000
      7       4.9021     -0.00000
      8       5.8917     -0.00000
      9       6.7027     -0.00000
     10       7.4628     -0.00000
     11       7.5981     -0.00000
     12       8.7601      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8358      1.00000
      2      -7.4177      1.00000
      3      -5.4477      1.00000
      4      -2.5215      1.00000
      5       0.6756      1.00000
      6       4.0046     -0.00000
      7       4.9021     -0.00000
      8       5.8917     -0.00000
      9       6.7027     -0.00000
     10       7.4628     -0.00000
     11       7.5981     -0.00000
     12       8.7601      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8358      1.00000
      2      -7.4177      1.00000
      3      -5.4477      1.00000
      4      -2.5215      1.00000
      5       0.6756      1.00000
      6       4.0046     -0.00000
      7       4.9021     -0.00000
      8       5.8917     -0.00000
      9       6.7027     -0.00000
     10       7.4628     -0.00000
     11       7.5981     -0.00000
     12       8.7601      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8358      1.00000
      2      -7.4177      1.00000
      3      -5.4477      1.00000
      4      -2.5215      1.00000
      5       0.6756      1.00000
      6       4.0046     -0.00000
      7       4.9021     -0.00000
      8       5.8917     -0.00000
      9       6.7027     -0.00000
     10       7.4628     -0.00000
     11       7.5981     -0.00000
     12       8.7601      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8358      1.00000
      2      -7.4177      1.00000
      3      -5.4477      1.00000
      4      -2.5215      1.00000
      5       0.6756      1.00000
      6       4.0046     -0.00000
      7       4.9021     -0.00000
      8       5.8917     -0.00000
      9       6.7027     -0.00000
     10       7.4628     -0.00000
     11       7.5981     -0.00000
     12       8.7601      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6082      1.00000
      2      -5.1786      1.00000
      3      -3.2127      1.00000
      4      -0.4963      1.00000
      5       0.1912      1.00000
      6       1.6397      1.00000
      7       3.0296     -0.00505
      8       3.5732     -0.00000
      9       5.8273     -0.00000
     10       6.4496     -0.00000
     11       6.9441     -0.00000
     12       8.0567     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6082      1.00000
      2      -5.1786      1.00000
      3      -3.2127      1.00000
      4      -0.4963      1.00000
      5       0.1912      1.00000
      6       1.6397      1.00000
      7       3.0296     -0.00505
      8       3.5732     -0.00000
      9       5.8273     -0.00000
     10       6.4496     -0.00000
     11       6.9441     -0.00000
     12       8.0567     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6082      1.00000
      2      -5.1786      1.00000
      3      -3.2127      1.00000
      4      -0.4963      1.00000
      5       0.1912      1.00000
      6       1.6397      1.00000
      7       3.0296     -0.00505
      8       3.5732     -0.00000
      9       5.8273     -0.00000
     10       6.4496     -0.00000
     11       6.9441     -0.00000
     12       8.0567     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6082      1.00000
      2      -5.1786      1.00000
      3      -3.2127      1.00000
      4      -0.4963      1.00000
      5       0.1912      1.00000
      6       1.6397      1.00000
      7       3.0296     -0.00505
      8       3.5732     -0.00000
      9       5.8273     -0.00000
     10       6.4496     -0.00000
     11       6.9441     -0.00000
     12       8.0567     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6082      1.00000
      2      -5.1786      1.00000
      3      -3.2127      1.00000
      4      -0.4963      1.00000
      5       0.1912      1.00000
      6       1.6397      1.00000
      7       3.0296     -0.00505
      8       3.5732     -0.00000
      9       5.8273     -0.00000
     10       6.4496     -0.00000
     11       6.9441     -0.00000
     12       8.0567     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6082      1.00000
      2      -5.1786      1.00000
      3      -3.2127      1.00000
      4      -0.4963      1.00000
      5       0.1912      1.00000
      6       1.6397      1.00000
      7       3.0296     -0.00505
      8       3.5732     -0.00000
      9       5.8273     -0.00000
     10       6.4496     -0.00000
     11       6.9441     -0.00000
     12       8.0567     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6523      1.00000
      2      -3.6129      1.00000
      3      -2.2524      1.00000
      4      -2.2116      1.00000
      5      -0.5907      1.00000
      6       0.2900      1.00000
      7       2.6690      0.23576
      8       3.0090     -0.00710
      9       5.3509     -0.00000
     10       5.9438     -0.00000
     11       6.3114     -0.00000
     12       7.5721     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6523      1.00000
      2      -3.6129      1.00000
      3      -2.2524      1.00000
      4      -2.2116      1.00000
      5      -0.5907      1.00000
      6       0.2900      1.00000
      7       2.6690      0.23576
      8       3.0090     -0.00710
      9       5.3509     -0.00000
     10       5.9438     -0.00000
     11       6.3114     -0.00000
     12       7.5721     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6523      1.00000
      2      -3.6129      1.00000
      3      -2.2524      1.00000
      4      -2.2116      1.00000
      5      -0.5907      1.00000
      6       0.2900      1.00000
      7       2.6690      0.23576
      8       3.0090     -0.00710
      9       5.3509     -0.00000
     10       5.9438     -0.00000
     11       6.3114     -0.00000
     12       7.5721     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9806      1.00000
      2      -5.5523      1.00000
      3      -3.5829      1.00000
      4      -0.6952      1.00000
      5       2.1104      1.00142
      6       2.9862     -0.00991
      7       3.3341     -0.00000
      8       4.4199     -0.00000
      9       4.4525     -0.00000
     10       5.8785     -0.00000
     11       6.6024     -0.00000
     12       6.7146     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9806      1.00000
      2      -5.5523      1.00000
      3      -3.5829      1.00000
      4      -0.6952      1.00000
      5       2.1104      1.00142
      6       2.9862     -0.00991
      7       3.3341     -0.00000
      8       4.4199     -0.00000
      9       4.4525     -0.00000
     10       5.8785     -0.00000
     11       6.6024     -0.00000
     12       6.7146     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9806      1.00000
      2      -5.5523      1.00000
      3      -3.5829      1.00000
      4      -0.6952      1.00000
      5       2.1104      1.00142
      6       2.9862     -0.00991
      7       3.3341     -0.00000
      8       4.4199     -0.00000
      9       4.4525     -0.00000
     10       5.8785     -0.00000
     11       6.6024     -0.00000
     12       6.7146     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3772      1.00000
      2      -2.9475      1.00000
      3      -1.0681      1.00000
      4      -1.0639      1.00000
      5       0.3495      1.00000
      6       1.7393      1.00000
      7       2.2306      1.01237
      8       2.5891      0.55144
      9       3.8976     -0.00000
     10       5.1553     -0.00000
     11       5.4052     -0.00000
     12       5.9537     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3772      1.00000
      2      -2.9475      1.00000
      3      -1.0681      1.00000
      4      -1.0639      1.00000
      5       0.3495      1.00000
      6       1.7393      1.00000
      7       2.2306      1.01237
      8       2.5891      0.55144
      9       3.8976     -0.00000
     10       5.1553     -0.00000
     11       5.4052     -0.00000
     12       5.9537     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3772      1.00000
      2      -2.9475      1.00000
      3      -1.0681      1.00000
      4      -1.0639      1.00000
      5       0.3495      1.00000
      6       1.7393      1.00000
      7       2.2306      1.01237
      8       2.5891      0.55144
      9       3.8976     -0.00000
     10       5.1553     -0.00000
     11       5.4052     -0.00000
     12       5.9537     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3772      1.00000
      2      -2.9475      1.00000
      3      -1.0681      1.00000
      4      -1.0639      1.00000
      5       0.3495      1.00000
      6       1.7393      1.00000
      7       2.2306      1.01237
      8       2.5891      0.55144
      9       3.8976     -0.00000
     10       5.1553     -0.00000
     11       5.4052     -0.00000
     12       5.9537     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3772      1.00000
      2      -2.9475      1.00000
      3      -1.0681      1.00000
      4      -1.0639      1.00000
      5       0.3495      1.00000
      6       1.7393      1.00000
      7       2.2306      1.01237
      8       2.5891      0.55144
      9       3.8976     -0.00000
     10       5.1553     -0.00000
     11       5.4052     -0.00000
     12       5.9537     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3772      1.00000
      2      -2.9475      1.00000
      3      -1.0681      1.00000
      4      -1.0639      1.00000
      5       0.3495      1.00000
      6       1.7393      1.00000
      7       2.2306      1.01237
      8       2.5891      0.55144
      9       3.8976     -0.00000
     10       5.1553     -0.00000
     11       5.4052     -0.00000
     12       5.9537     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4884      1.00000
      2      -1.3913      1.00000
      3      -1.3901      1.00000
      4      -0.0997      1.00000
      5      -0.0996      1.00000
      6      -0.0229      1.00000
      7       1.6097      1.00000
      8       1.6212      1.00000
      9       3.1077     -0.00103
     10       4.9145     -0.00000
     11       5.3002     -0.00000
     12       5.3104     -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
  8.086  13.805   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.805  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000   0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.805  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.805  23.561  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.522 -61.706   0.000   0.014  -0.000  -0.000  -0.038   0.000
-61.706  32.960  -0.000  -0.016   0.000   0.000   0.021  -0.000
  0.000  -0.000   2.126   0.000  -0.000  -0.329  -0.000   0.000
  0.014  -0.016   0.000   1.659  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.126   0.000   0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.038   0.021  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.033   0.018   0.000   0.003   0.000  -0.000  -0.000  -0.000
  0.018  -0.009  -0.000  -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
  0.003  -0.002   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


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time     79.7222: real time     80.2917
    FORNL :  cpu time      0.3281: real time      0.3329
    FORCOR:  cpu time      1.8757: real time      1.8870
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.532E-07 0.695E-06 0.157E+03   0.438E-13 0.320E-13 -.156E+03   -.230E-06 -.618E-06 -.134E+01
   0.299E-07 -.116E-06 0.540E+02   -.149E-12 -.934E-13 -.536E+02   -.168E-06 0.157E-09 -.321E+00
   -.128E-05 0.100E-05 -.537E+02   0.153E-12 0.929E-13 0.535E+02   0.124E-05 -.163E-05 0.293E+00
   0.174E-05 -.262E-06 -.157E+03   -.474E-13 -.267E-13 0.156E+03   -.221E-05 0.818E-06 0.140E+01
 -----------------------------------------------------------------------------------------------
   -.851E-07 0.101E-05 -.510E-02   0.721E-15 0.484E-14 0.000E+00   -.137E-05 -.143E-05 0.252E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.020408
      1.42873      0.82488      2.35136        -0.000000     -0.000000     -0.000924
      2.85746      1.64976      4.61776        -0.000000     -0.000001     -0.006948
      0.00000      0.00000      6.96169        -0.000000      0.000001     -0.012536
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000      0.021804


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88507088 eV

  energy  without entropy=      -10.87878779  energy(sigma->0) =      -10.88297652
 
 d Force = 0.1149248E-04[ 0.107E-04, 0.123E-04]  d Energy = 0.9818687E-05 0.167E-05
 d Force =-0.8356418E-01[-0.836E-01,-0.836E-01]  d Ewald  =-0.8356418E-01 0.114E-09


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


    POTLOK:  cpu time      1.8768: real time      1.8882


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.995E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8936
 eigenvalue spectrum of G is  1.3853  1.3853  2.9103


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


    WAVPRE:  cpu time      0.0054: real time      0.0527
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0340: real time      0.0342
    POTLOK:  cpu time      1.8803: real time      1.8920
    EDDIAG:  cpu time     97.2243: real time     98.0155
    CHARGE:  cpu time      0.1317: real time      0.1330
 writing wavefunctions
     LOOP+:  cpu time    677.8815: real time    683.6490


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


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2377: real time      1.2430
    TRIAL :  cpu time     97.0648: real time     97.8536
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.0833: real time     99.8850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1889679E-03  (-0.3192858E-03)
 number of electron      12.0000000 magnetization      -0.0023960
 augmentation part       -0.0003072 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.33759199
  -Hartree energ DENC   =      -518.40080459
  -exchange      EXHF   =        26.54536055
  -V(xc)+E(xc)   XCENC  =       -66.86973307
  PAW double counting   =     80455.69027623   -80374.92578105
  entropy T*S    EENTRO =        -0.00630488
  eigenvalues    EBANDS =       -35.16491880
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88487800 eV

  energy without entropy =      -10.87857313  energy(sigma->0) =      -10.88277638
  exchange ACFDT corr.  =        -0.00755950  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6479
    SETDIJ:  cpu time      1.2386: real time      1.2441
    TRIAL :  cpu time     97.1574: real time     97.9459
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.1730: real time     99.9739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9789231E-04  (-0.8212559E-04)
 number of electron      12.0000000 magnetization      -0.0024178
 augmentation part       -0.0003046 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.33759199
  -Hartree energ DENC   =      -518.49665134
  -exchange      EXHF   =        26.54613779
  -V(xc)+E(xc)   XCENC  =       -66.86945694
  PAW double counting   =     80458.19768372   -80377.43322855
  entropy T*S    EENTRO =        -0.00630776
  eigenvalues    EBANDS =       -35.07018084
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88497590 eV

  energy without entropy =      -10.87866813  energy(sigma->0) =      -10.88287331
  exchange ACFDT corr.  =        -0.00755682  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6480
    SETDIJ:  cpu time      1.2389: real time      1.2447
    TRIAL :  cpu time     97.4977: real time     98.2930
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.5138: real time    100.3215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6350277E-04  (-0.7992229E-04)
 number of electron      12.0000000 magnetization      -0.0024446
 augmentation part       -0.0003018 magnetization       0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.33759199
  -Hartree energ DENC   =      -518.56899297
  -exchange      EXHF   =        26.54681265
  -V(xc)+E(xc)   XCENC  =       -66.86921230
  PAW double counting   =     80460.23758363   -80379.47311063
  entropy T*S    EENTRO =        -0.00631112
  eigenvalues    EBANDS =       -34.99883717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88503940 eV

  energy without entropy =      -10.87872828  energy(sigma->0) =      -10.88293569
  exchange ACFDT corr.  =        -0.00755423  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2351: real time      1.2406
    TRIAL :  cpu time     97.2672: real time     98.0615
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1324: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.2793: real time    100.0858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354248E-04  (-0.3587234E-04)
 number of electron      12.0000000 magnetization      -0.0024745
 augmentation part       -0.0002994 magnetization       0.0000069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.33759199
  -Hartree energ DENC   =      -518.57858786
  -exchange      EXHF   =        26.54705373
  -V(xc)+E(xc)   XCENC  =       -66.86912131
  PAW double counting   =     80460.66564078   -80379.90115877
  entropy T*S    EENTRO =        -0.00631429
  eigenvalues    EBANDS =       -34.98960355
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88506294 eV

  energy without entropy =      -10.87874865  energy(sigma->0) =      -10.88295818
  exchange ACFDT corr.  =        -0.00755485  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2323: real time      1.2381
    TRIAL :  cpu time     97.5300: real time     98.3260
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.5394: real time    100.3480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656120E-04  (-0.1946184E-04)
 number of electron      12.0000000 magnetization      -0.0025061
 augmentation part       -0.0002975 magnetization       0.0000069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.33759199
  -Hartree energ DENC   =      -518.55345893
  -exchange      EXHF   =        26.54698299
  -V(xc)+E(xc)   XCENC  =       -66.86914417
  PAW double counting   =     80460.09502005   -80379.33050282
  entropy T*S    EENTRO =        -0.00631572
  eigenvalues    EBANDS =       -35.01469747
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88508950 eV

  energy without entropy =      -10.87877378  energy(sigma->0) =      -10.88298426
  exchange ACFDT corr.  =        -0.00755793  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2234: real time      1.2290
    TRIAL :  cpu time     97.5185: real time     98.3131
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.5190: real time    100.3258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6461720E-05  (-0.1458828E-04)
 number of electron      12.0000000 magnetization      -0.0025385
 augmentation part       -0.0002964 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.33759199
  -Hartree energ DENC   =      -518.53354810
  -exchange      EXHF   =        26.54684333
  -V(xc)+E(xc)   XCENC  =       -66.86919301
  PAW double counting   =     80459.20326817   -80378.43871876
  entropy T*S    EENTRO =        -0.00631547
  eigenvalues    EBANDS =       -35.03445701
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88509596 eV

  energy without entropy =      -10.87878050  energy(sigma->0) =      -10.88299081
  exchange ACFDT corr.  =        -0.00755992  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2143: real time      1.2200
    TRIAL :  cpu time     97.5600: real time     98.3487
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.5520: real time    100.3532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016034E-04  (-0.5186570E-05)
 number of electron      12.0000000 magnetization      -0.0025718
 augmentation part       -0.0002960 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.33759199
  -Hartree energ DENC   =      -518.53206164
  -exchange      EXHF   =        26.54676518
  -V(xc)+E(xc)   XCENC  =       -66.86922083
  PAW double counting   =     80458.30038472   -80377.53582755
  entropy T*S    EENTRO =        -0.00631519
  eigenvalues    EBANDS =       -35.03585568
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88510612 eV

  energy without entropy =      -10.87879093  energy(sigma->0) =      -10.88300106
  exchange ACFDT corr.  =        -0.00755965  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6496
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time     97.4064: real time     98.1867
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     97.3571: real time     98.1372
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time    196.7786: real time    198.3513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2404937E-05  (-0.5167599E-05)
 number of electron      12.0000000 magnetization      -0.0026058
 augmentation part       -0.0002961 magnetization       0.0000071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.33759199
  -Hartree energ DENC   =      -518.53830015
  -exchange      EXHF   =        26.54674522
  -V(xc)+E(xc)   XCENC  =       -66.86922864
  PAW double counting   =     80457.27080889   -80376.50625523
  entropy T*S    EENTRO =        -0.00631578
  eigenvalues    EBANDS =       -35.02958935
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88510853 eV

  energy without entropy =      -10.87879274  energy(sigma->0) =      -10.88300327
  exchange ACFDT corr.  =        -0.00755910  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8914


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4743       2 -70.3735       3 -70.3786       4 -70.4846
 
 
 
 E-fermi :   2.6032     XC(G=0):  -4.7695     alpha+bet : -8.1680

 Fermi energy:         2.6032347110

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4237      1.00000
      2     -10.0247      1.00000
      3      -8.0674      1.00000
      4      -5.1833      1.00000
      5      -1.9111      1.00000
      6       2.0552      1.00037
      7       4.5263     -0.00000
      8       6.5215     -0.00000
      9       6.7358     -0.00000
     10      10.8527      0.00000
     11      10.8818      0.00000
     12      15.4625      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0538      1.00000
      2      -9.6528      1.00000
      3      -7.6926      1.00000
      4      -4.7987      1.00000
      5      -1.5327      1.00000
      6       2.4301      1.00546
      7       4.8433     -0.00000
      8       6.8289     -0.00000
      9       7.0351     -0.00000
     10      10.9067      0.00000
     11      11.1418      0.00000
     12      11.5560      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0538      1.00000
      2      -9.6528      1.00000
      3      -7.6926      1.00000
      4      -4.7987      1.00000
      5      -1.5327      1.00000
      6       2.4301      1.00546
      7       4.8433     -0.00000
      8       6.8289     -0.00000
      9       7.0351     -0.00000
     10      10.9067      0.00000
     11      11.1418      0.00000
     12      11.5560      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0538      1.00000
      2      -9.6528      1.00000
      3      -7.6926      1.00000
      4      -4.7987      1.00000
      5      -1.5327      1.00000
      6       2.4301      1.00546
      7       4.8433     -0.00000
      8       6.8289     -0.00000
      9       7.0351     -0.00000
     10      10.9067      0.00000
     11      11.1418      0.00000
     12      11.5560      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9437      1.00000
      2      -8.5364      1.00000
      3      -6.5682      1.00000
      4      -3.6513      1.00000
      5      -0.4100      1.00000
      6       3.4587     -0.00000
      7       5.6857     -0.00000
      8       6.5923     -0.00000
      9       7.7345     -0.00000
     10       7.8837     -0.00000
     11       8.1201      0.00000
     12       9.5423      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9437      1.00000
      2      -8.5364      1.00000
      3      -6.5682      1.00000
      4      -3.6513      1.00000
      5      -0.4100      1.00000
      6       3.4587     -0.00000
      7       5.6857     -0.00000
      8       6.5923     -0.00000
      9       7.7345     -0.00000
     10       7.8837     -0.00000
     11       8.1201      0.00000
     12       9.5423      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9437      1.00000
      2      -8.5364      1.00000
      3      -6.5682      1.00000
      4      -3.6513      1.00000
      5      -0.4100      1.00000
      6       3.4587     -0.00000
      7       5.6857     -0.00000
      8       6.5923     -0.00000
      9       7.7345     -0.00000
     10       7.8837     -0.00000
     11       8.1201      0.00000
     12       9.5423      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0907      1.00000
      2      -6.6724      1.00000
      3      -4.6955      1.00000
      4      -1.7761      1.00000
      5       1.2059      1.00000
      6       2.1399      1.00250
      7       3.4596     -0.00000
      8       5.2147     -0.00000
      9       5.4128     -0.00000
     10       7.4027     -0.00000
     11       7.9030     -0.00000
     12       9.2889      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0907      1.00000
      2      -6.6724      1.00000
      3      -4.6955      1.00000
      4      -1.7761      1.00000
      5       1.2059      1.00000
      6       2.1399      1.00250
      7       3.4596     -0.00000
      8       5.2147     -0.00000
      9       5.4128     -0.00000
     10       7.4027     -0.00000
     11       7.9030     -0.00000
     12       9.2803      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0907      1.00000
      2      -6.6724      1.00000
      3      -4.6955      1.00000
      4      -1.7761      1.00000
      5       1.2059      1.00000
      6       2.1399      1.00250
      7       3.4596     -0.00000
      8       5.2147     -0.00000
      9       5.4128     -0.00000
     10       7.4027     -0.00000
     11       7.9030     -0.00000
     12       9.3735      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4883      1.00000
      2      -4.0624      1.00000
      3      -2.1675      1.00000
      4      -2.1372      1.00000
      5      -0.7332      1.00000
      6       0.8999      1.00000
      7       1.6301      1.00000
      8       4.0390     -0.00000
      9       4.2864     -0.00000
     10       7.0581     -0.00000
     11       7.5491     -0.00000
     12       9.7266      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4883      1.00000
      2      -4.0624      1.00000
      3      -2.1675      1.00000
      4      -2.1372      1.00000
      5      -0.7332      1.00000
      6       0.8999      1.00000
      7       1.6301      1.00000
      8       4.0390     -0.00000
      9       4.2864     -0.00000
     10       7.0581     -0.00000
     11       7.5491     -0.00000
     12       9.7266      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4883      1.00000
      2      -4.0624      1.00000
      3      -2.1675      1.00000
      4      -2.1372      1.00000
      5      -0.7332      1.00000
      6       0.8999      1.00000
      7       1.6301      1.00000
      8       4.0390     -0.00000
      9       4.2864     -0.00000
     10       7.0581     -0.00000
     11       7.5491     -0.00000
     12       9.7266      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3138      1.00000
      2      -8.9087      1.00000
      3      -6.9431      1.00000
      4      -4.0330      1.00000
      5      -0.7815      1.00000
      6       3.1385     -0.00051
      7       5.4568     -0.00000
      8       7.3974     -0.00000
      9       7.5582     -0.00000
     10       9.2542      0.00000
     11       9.2607      0.00000
     12      10.2626      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3138      1.00000
      2      -8.9087      1.00000
      3      -6.9431      1.00000
      4      -4.0330      1.00000
      5      -0.7815      1.00000
      6       3.1385     -0.00051
      7       5.4568     -0.00000
      8       7.3974     -0.00000
      9       7.5582     -0.00000
     10       9.2542      0.00000
     11       9.2607      0.00000
     12      10.2635      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3138      1.00000
      2      -8.9087      1.00000
      3      -6.9431      1.00000
      4      -4.0330      1.00000
      5      -0.7815      1.00000
      6       3.1385     -0.00051
      7       5.4568     -0.00000
      8       7.3974     -0.00000
      9       7.5582     -0.00000
     10       9.2542      0.00000
     11       9.2607      0.00000
     12      10.2626      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8326      1.00000
      2      -7.4188      1.00000
      3      -5.4446      1.00000
      4      -2.5167      1.00000
      5       0.6784      1.00000
      6       4.0079     -0.00000
      7       4.9049     -0.00000
      8       5.8913     -0.00000
      9       6.7036     -0.00000
     10       7.4647     -0.00000
     11       7.6004     -0.00000
     12       8.7598      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8326      1.00000
      2      -7.4188      1.00000
      3      -5.4446      1.00000
      4      -2.5167      1.00000
      5       0.6784      1.00000
      6       4.0079     -0.00000
      7       4.9049     -0.00000
      8       5.8913     -0.00000
      9       6.7036     -0.00000
     10       7.4647     -0.00000
     11       7.6004     -0.00000
     12       8.7598      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8326      1.00000
      2      -7.4188      1.00000
      3      -5.4446      1.00000
      4      -2.5167      1.00000
      5       0.6784      1.00000
      6       4.0079     -0.00000
      7       4.9049     -0.00000
      8       5.8913     -0.00000
      9       6.7036     -0.00000
     10       7.4647     -0.00000
     11       7.6004     -0.00000
     12       8.7598      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8326      1.00000
      2      -7.4188      1.00000
      3      -5.4446      1.00000
      4      -2.5167      1.00000
      5       0.6784      1.00000
      6       4.0079     -0.00000
      7       4.9049     -0.00000
      8       5.8913     -0.00000
      9       6.7036     -0.00000
     10       7.4647     -0.00000
     11       7.6004     -0.00000
     12       8.7598      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8326      1.00000
      2      -7.4188      1.00000
      3      -5.4446      1.00000
      4      -2.5167      1.00000
      5       0.6784      1.00000
      6       4.0079     -0.00000
      7       4.9049     -0.00000
      8       5.8913     -0.00000
      9       6.7036     -0.00000
     10       7.4647     -0.00000
     11       7.6004     -0.00000
     12       8.7598      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8326      1.00000
      2      -7.4188      1.00000
      3      -5.4446      1.00000
      4      -2.5167      1.00000
      5       0.6784      1.00000
      6       4.0079     -0.00000
      7       4.9049     -0.00000
      8       5.8913     -0.00000
      9       6.7036     -0.00000
     10       7.4647     -0.00000
     11       7.6004     -0.00000
     12       8.7598      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.1796      1.00000
      3      -3.2096      1.00000
      4      -0.4918      1.00000
      5       0.1944      1.00000
      6       1.6391      1.00000
      7       3.0319     -0.00492
      8       3.5768     -0.00000
      9       5.8310     -0.00000
     10       6.4530     -0.00000
     11       6.9471     -0.00000
     12       8.0569     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.1796      1.00000
      3      -3.2096      1.00000
      4      -0.4918      1.00000
      5       0.1944      1.00000
      6       1.6391      1.00000
      7       3.0319     -0.00492
      8       3.5768     -0.00000
      9       5.8310     -0.00000
     10       6.4530     -0.00000
     11       6.9471     -0.00000
     12       8.0569     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.1796      1.00000
      3      -3.2096      1.00000
      4      -0.4918      1.00000
      5       0.1944      1.00000
      6       1.6391      1.00000
      7       3.0319     -0.00492
      8       3.5768     -0.00000
      9       5.8310     -0.00000
     10       6.4530     -0.00000
     11       6.9471     -0.00000
     12       8.0569     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.1796      1.00000
      3      -3.2096      1.00000
      4      -0.4918      1.00000
      5       0.1944      1.00000
      6       1.6391      1.00000
      7       3.0319     -0.00492
      8       3.5768     -0.00000
      9       5.8310     -0.00000
     10       6.4530     -0.00000
     11       6.9471     -0.00000
     12       8.0569     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.1796      1.00000
      3      -3.2096      1.00000
      4      -0.4918      1.00000
      5       0.1944      1.00000
      6       1.6391      1.00000
      7       3.0319     -0.00492
      8       3.5768     -0.00000
      9       5.8310     -0.00000
     10       6.4530     -0.00000
     11       6.9471     -0.00000
     12       8.0569     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.1796      1.00000
      3      -3.2096      1.00000
      4      -0.4918      1.00000
      5       0.1944      1.00000
      6       1.6391      1.00000
      7       3.0319     -0.00492
      8       3.5768     -0.00000
      9       5.8310     -0.00000
     10       6.4530     -0.00000
     11       6.9471     -0.00000
     12       8.0569     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6490      1.00000
      2      -3.6096      1.00000
      3      -2.2529      1.00000
      4      -2.2129      1.00000
      5      -0.5884      1.00000
      6       0.2937      1.00000
      7       2.6745      0.21971
      8       3.0136     -0.00680
      9       5.3540     -0.00000
     10       5.9463     -0.00000
     11       6.3139     -0.00000
     12       7.5712     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6490      1.00000
      2      -3.6096      1.00000
      3      -2.2529      1.00000
      4      -2.2129      1.00000
      5      -0.5884      1.00000
      6       0.2937      1.00000
      7       2.6745      0.21972
      8       3.0136     -0.00680
      9       5.3540     -0.00000
     10       5.9463     -0.00000
     11       6.3139     -0.00000
     12       7.5712     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6490      1.00000
      2      -3.6096      1.00000
      3      -2.2529      1.00000
      4      -2.2129      1.00000
      5      -0.5884      1.00000
      6       0.2937      1.00000
      7       2.6745      0.21971
      8       3.0136     -0.00680
      9       5.3540     -0.00000
     10       5.9463     -0.00000
     11       6.3139     -0.00000
     12       7.5712     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9774      1.00000
      2      -5.5533      1.00000
      3      -3.5797      1.00000
      4      -0.6903      1.00000
      5       2.1135      1.00144
      6       2.9893     -0.01001
      7       3.3364     -0.00000
      8       4.4193     -0.00000
      9       4.4517     -0.00000
     10       5.8805     -0.00000
     11       6.6072     -0.00000
     12       6.7176     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9774      1.00000
      2      -5.5533      1.00000
      3      -3.5797      1.00000
      4      -0.6903      1.00000
      5       2.1135      1.00144
      6       2.9893     -0.01001
      7       3.3364     -0.00000
      8       4.4193     -0.00000
      9       4.4517     -0.00000
     10       5.8805     -0.00000
     11       6.6072     -0.00000
     12       6.7176     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9774      1.00000
      2      -5.5533      1.00000
      3      -3.5797      1.00000
      4      -0.6903      1.00000
      5       2.1135      1.00144
      6       2.9893     -0.01001
      7       3.3364     -0.00000
      8       4.4193     -0.00000
      9       4.4517     -0.00000
     10       5.8805     -0.00000
     11       6.6072     -0.00000
     12       6.7176     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3739      1.00000
      2      -2.9485      1.00000
      3      -1.0667      1.00000
      4      -1.0590      1.00000
      5       0.3492      1.00000
      6       1.7433      1.00000
      7       2.2324      1.01239
      8       2.5930      0.54463
      9       3.8981     -0.00000
     10       5.1577     -0.00000
     11       5.4085     -0.00000
     12       5.9580     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3739      1.00000
      2      -2.9485      1.00000
      3      -1.0667      1.00000
      4      -1.0590      1.00000
      5       0.3492      1.00000
      6       1.7433      1.00000
      7       2.2324      1.01239
      8       2.5930      0.54463
      9       3.8981     -0.00000
     10       5.1577     -0.00000
     11       5.4085     -0.00000
     12       5.9580     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3739      1.00000
      2      -2.9485      1.00000
      3      -1.0667      1.00000
      4      -1.0590      1.00000
      5       0.3492      1.00000
      6       1.7433      1.00000
      7       2.2324      1.01239
      8       2.5931      0.54463
      9       3.8981     -0.00000
     10       5.1577     -0.00000
     11       5.4085     -0.00000
     12       5.9580     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3739      1.00000
      2      -2.9485      1.00000
      3      -1.0667      1.00000
      4      -1.0590      1.00000
      5       0.3492      1.00000
      6       1.7433      1.00000
      7       2.2324      1.01239
      8       2.5930      0.54463
      9       3.8981     -0.00000
     10       5.1577     -0.00000
     11       5.4085     -0.00000
     12       5.9580     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3739      1.00000
      2      -2.9485      1.00000
      3      -1.0667      1.00000
      4      -1.0590      1.00000
      5       0.3492      1.00000
      6       1.7433      1.00000
      7       2.2324      1.01239
      8       2.5930      0.54463
      9       3.8981     -0.00000
     10       5.1577     -0.00000
     11       5.4085     -0.00000
     12       5.9580     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3739      1.00000
      2      -2.9485      1.00000
      3      -1.0667      1.00000
      4      -1.0590      1.00000
      5       0.3492      1.00000
      6       1.7433      1.00000
      7       2.2324      1.01239
      8       2.5930      0.54464
      9       3.8981     -0.00000
     10       5.1577     -0.00000
     11       5.4085     -0.00000
     12       5.9580     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4852      1.00000
      2      -1.3879      1.00000
      3      -1.3866      1.00000
      4      -0.1079      1.00000
      5      -0.0937      1.00000
      6      -0.0224      1.00000
      7       1.6147      1.00000
      8       1.6202      1.00000
      9       3.1118     -0.00096
     10       4.9189     -0.00000
     11       5.3086     -0.00000
     12       5.3119     -0.00000
 Fermi energy:         2.6032347110

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4249      1.00000
      2     -10.0258      1.00000
      3      -8.0689      1.00000
      4      -5.1850      1.00000
      5      -1.9123      1.00000
      6       2.0542      1.00036
      7       4.5259     -0.00000
      8       6.5212     -0.00000
      9       6.7353     -0.00000
     10      10.8522      0.00000
     11      10.8813      0.00000
     12      15.4972      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0550      1.00000
      2      -9.6539      1.00000
      3      -7.6941      1.00000
      4      -4.8006      1.00000
      5      -1.5338      1.00000
      6       2.4291      1.00639
      7       4.8429     -0.00000
      8       6.8287     -0.00000
      9       7.0346     -0.00000
     10      10.9061      0.00000
     11      11.1414      0.00000
     12      11.5552      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0550      1.00000
      2      -9.6539      1.00000
      3      -7.6941      1.00000
      4      -4.8006      1.00000
      5      -1.5338      1.00000
      6       2.4291      1.00639
      7       4.8429     -0.00000
      8       6.8287     -0.00000
      9       7.0346     -0.00000
     10      10.9061      0.00000
     11      11.1414      0.00000
     12      11.5552      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0550      1.00000
      2      -9.6539      1.00000
      3      -7.6941      1.00000
      4      -4.8006      1.00000
      5      -1.5338      1.00000
      6       2.4291      1.00639
      7       4.8429     -0.00000
      8       6.8287     -0.00000
      9       7.0346     -0.00000
     10      10.9061      0.00000
     11      11.1414      0.00000
     12      11.5552      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9449      1.00000
      2      -8.5376      1.00000
      3      -6.5698      1.00000
      4      -3.6532      1.00000
      5      -0.4112      1.00000
      6       3.4577     -0.00000
      7       5.6851     -0.00000
      8       6.5915     -0.00000
      9       7.7339     -0.00000
     10       7.8830     -0.00000
     11       8.1196      0.00000
     12       9.5410      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9449      1.00000
      2      -8.5376      1.00000
      3      -6.5698      1.00000
      4      -3.6532      1.00000
      5      -0.4112      1.00000
      6       3.4577     -0.00000
      7       5.6851     -0.00000
      8       6.5915     -0.00000
      9       7.7339     -0.00000
     10       7.8830     -0.00000
     11       8.1196      0.00000
     12       9.5410      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9449      1.00000
      2      -8.5376      1.00000
      3      -6.5698      1.00000
      4      -3.6532      1.00000
      5      -0.4112      1.00000
      6       3.4577     -0.00000
      7       5.6851     -0.00000
      8       6.5915     -0.00000
      9       7.7339     -0.00000
     10       7.8830     -0.00000
     11       8.1196      0.00000
     12       9.5410      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.6737      1.00000
      3      -4.6972      1.00000
      4      -1.7782      1.00000
      5       1.2044      1.00000
      6       2.1389      1.00246
      7       3.4583     -0.00000
      8       5.2133     -0.00000
      9       5.4115     -0.00000
     10       7.4023     -0.00000
     11       7.9012     -0.00000
     12       9.2769      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.6737      1.00000
      3      -4.6972      1.00000
      4      -1.7782      1.00000
      5       1.2044      1.00000
      6       2.1389      1.00246
      7       3.4583     -0.00000
      8       5.2133     -0.00000
      9       5.4115     -0.00000
     10       7.4023     -0.00000
     11       7.9012     -0.00000
     12       9.2770      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0920      1.00000
      2      -6.6737      1.00000
      3      -4.6972      1.00000
      4      -1.7782      1.00000
      5       1.2044      1.00000
      6       2.1389      1.00246
      7       3.4583     -0.00000
      8       5.2133     -0.00000
      9       5.4115     -0.00000
     10       7.4023     -0.00000
     11       7.9012     -0.00000
     12       9.2777      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4896      1.00000
      2      -4.0638      1.00000
      3      -2.1690      1.00000
      4      -2.1389      1.00000
      5      -0.7346      1.00000
      6       0.8985      1.00000
      7       1.6273      1.00000
      8       4.0374     -0.00000
      9       4.2846     -0.00000
     10       7.0569     -0.00000
     11       7.5481     -0.00000
     12       9.7255      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4896      1.00000
      2      -4.0638      1.00000
      3      -2.1690      1.00000
      4      -2.1389      1.00000
      5      -0.7346      1.00000
      6       0.8985      1.00000
      7       1.6273      1.00000
      8       4.0374     -0.00000
      9       4.2846     -0.00000
     10       7.0569     -0.00000
     11       7.5481     -0.00000
     12       9.7255      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4896      1.00000
      2      -4.0638      1.00000
      3      -2.1690      1.00000
      4      -2.1389      1.00000
      5      -0.7346      1.00000
      6       0.8985      1.00000
      7       1.6273      1.00000
      8       4.0374     -0.00000
      9       4.2846     -0.00000
     10       7.0569     -0.00000
     11       7.5481     -0.00000
     12       9.7255      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3150      1.00000
      2      -8.9098      1.00000
      3      -6.9446      1.00000
      4      -4.0348      1.00000
      5      -0.7827      1.00000
      6       3.1375     -0.00052
      7       5.4563     -0.00000
      8       7.3971     -0.00000
      9       7.5576     -0.00000
     10       9.2534      0.00000
     11       9.2598      0.00000
     12      10.2631      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3150      1.00000
      2      -8.9098      1.00000
      3      -6.9446      1.00000
      4      -4.0348      1.00000
      5      -0.7827      1.00000
      6       3.1375     -0.00052
      7       5.4563     -0.00000
      8       7.3971     -0.00000
      9       7.5576     -0.00000
     10       9.2534      0.00000
     11       9.2598      0.00000
     12      10.2638      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3150      1.00000
      2      -8.9098      1.00000
      3      -6.9446      1.00000
      4      -4.0348      1.00000
      5      -0.7827      1.00000
      6       3.1375     -0.00052
      7       5.4563     -0.00000
      8       7.3971     -0.00000
      9       7.5576     -0.00000
     10       9.2534      0.00000
     11       9.2598      0.00000
     12      10.2606      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8339      1.00000
      2      -7.4200      1.00000
      3      -5.4463      1.00000
      4      -2.5188      1.00000
      5       0.6771      1.00000
      6       4.0070     -0.00000
      7       4.9036     -0.00000
      8       5.8903     -0.00000
      9       6.7031     -0.00000
     10       7.4636     -0.00000
     11       7.5991     -0.00000
     12       8.7590      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8339      1.00000
      2      -7.4200      1.00000
      3      -5.4463      1.00000
      4      -2.5188      1.00000
      5       0.6771      1.00000
      6       4.0070     -0.00000
      7       4.9036     -0.00000
      8       5.8903     -0.00000
      9       6.7031     -0.00000
     10       7.4636     -0.00000
     11       7.5991     -0.00000
     12       8.7590      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8339      1.00000
      2      -7.4200      1.00000
      3      -5.4463      1.00000
      4      -2.5188      1.00000
      5       0.6771      1.00000
      6       4.0070     -0.00000
      7       4.9036     -0.00000
      8       5.8903     -0.00000
      9       6.7031     -0.00000
     10       7.4636     -0.00000
     11       7.5991     -0.00000
     12       8.7590      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8339      1.00000
      2      -7.4200      1.00000
      3      -5.4463      1.00000
      4      -2.5188      1.00000
      5       0.6771      1.00000
      6       4.0070     -0.00000
      7       4.9036     -0.00000
      8       5.8903     -0.00000
      9       6.7031     -0.00000
     10       7.4636     -0.00000
     11       7.5991     -0.00000
     12       8.7590      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8339      1.00000
      2      -7.4200      1.00000
      3      -5.4463      1.00000
      4      -2.5188      1.00000
      5       0.6771      1.00000
      6       4.0070     -0.00000
      7       4.9036     -0.00000
      8       5.8903     -0.00000
      9       6.7031     -0.00000
     10       7.4636     -0.00000
     11       7.5991     -0.00000
     12       8.7590      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8339      1.00000
      2      -7.4200      1.00000
      3      -5.4463      1.00000
      4      -2.5188      1.00000
      5       0.6771      1.00000
      6       4.0070     -0.00000
      7       4.9036     -0.00000
      8       5.8903     -0.00000
      9       6.7031     -0.00000
     10       7.4636     -0.00000
     11       7.5991     -0.00000
     12       8.7590      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.1810      1.00000
      3      -3.2114      1.00000
      4      -0.4938      1.00000
      5       0.1927      1.00000
      6       1.6380      1.00000
      7       3.0303     -0.00505
      8       3.5750     -0.00000
      9       5.8296     -0.00000
     10       6.4514     -0.00000
     11       6.9457     -0.00000
     12       8.0560     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.1810      1.00000
      3      -3.2114      1.00000
      4      -0.4938      1.00000
      5       0.1927      1.00000
      6       1.6380      1.00000
      7       3.0303     -0.00505
      8       3.5750     -0.00000
      9       5.8296     -0.00000
     10       6.4514     -0.00000
     11       6.9457     -0.00000
     12       8.0560     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.1810      1.00000
      3      -3.2114      1.00000
      4      -0.4938      1.00000
      5       0.1927      1.00000
      6       1.6380      1.00000
      7       3.0303     -0.00505
      8       3.5750     -0.00000
      9       5.8296     -0.00000
     10       6.4514     -0.00000
     11       6.9457     -0.00000
     12       8.0560     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.1810      1.00000
      3      -3.2114      1.00000
      4      -0.4938      1.00000
      5       0.1927      1.00000
      6       1.6380      1.00000
      7       3.0303     -0.00505
      8       3.5750     -0.00000
      9       5.8296     -0.00000
     10       6.4514     -0.00000
     11       6.9457     -0.00000
     12       8.0560     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.1810      1.00000
      3      -3.2114      1.00000
      4      -0.4938      1.00000
      5       0.1927      1.00000
      6       1.6380      1.00000
      7       3.0303     -0.00505
      8       3.5750     -0.00000
      9       5.8296     -0.00000
     10       6.4514     -0.00000
     11       6.9457     -0.00000
     12       8.0560     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.1810      1.00000
      3      -3.2114      1.00000
      4      -0.4938      1.00000
      5       0.1927      1.00000
      6       1.6380      1.00000
      7       3.0303     -0.00505
      8       3.5750     -0.00000
      9       5.8296     -0.00000
     10       6.4514     -0.00000
     11       6.9457     -0.00000
     12       8.0560     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6507      1.00000
      2      -3.6107      1.00000
      3      -2.2548      1.00000
      4      -2.2139      1.00000
      5      -0.5898      1.00000
      6       0.2916      1.00000
      7       2.6707      0.23203
      8       3.0124     -0.00692
      9       5.3520     -0.00000
     10       5.9456     -0.00000
     11       6.3127     -0.00000
     12       7.5699     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6507      1.00000
      2      -3.6107      1.00000
      3      -2.2548      1.00000
      4      -2.2139      1.00000
      5      -0.5898      1.00000
      6       0.2916      1.00000
      7       2.6707      0.23203
      8       3.0124     -0.00692
      9       5.3520     -0.00000
     10       5.9456     -0.00000
     11       6.3127     -0.00000
     12       7.5699     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6507      1.00000
      2      -3.6107      1.00000
      3      -2.2548      1.00000
      4      -2.2139      1.00000
      5      -0.5898      1.00000
      6       0.2916      1.00000
      7       2.6707      0.23203
      8       3.0124     -0.00692
      9       5.3520     -0.00000
     10       5.9456     -0.00000
     11       6.3127     -0.00000
     12       7.5699     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9788      1.00000
      2      -5.5546      1.00000
      3      -3.5816      1.00000
      4      -0.6926      1.00000
      5       2.1118      1.00139
      6       2.9881     -0.01018
      7       3.3353     -0.00000
      8       4.4175     -0.00000
      9       4.4506     -0.00000
     10       5.8790     -0.00000
     11       6.6060     -0.00000
     12       6.7163     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9788      1.00000
      2      -5.5546      1.00000
      3      -3.5816      1.00000
      4      -0.6926      1.00000
      5       2.1118      1.00139
      6       2.9881     -0.01018
      7       3.3353     -0.00000
      8       4.4175     -0.00000
      9       4.4506     -0.00000
     10       5.8790     -0.00000
     11       6.6060     -0.00000
     12       6.7163     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9788      1.00000
      2      -5.5546      1.00000
      3      -3.5816      1.00000
      4      -0.6926      1.00000
      5       2.1118      1.00139
      6       2.9881     -0.01018
      7       3.3353     -0.00000
      8       4.4175     -0.00000
      9       4.4506     -0.00000
     10       5.8790     -0.00000
     11       6.6060     -0.00000
     12       6.7163     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3753      1.00000
      2      -2.9500      1.00000
      3      -1.0686      1.00000
      4      -1.0606      1.00000
      5       0.3475      1.00000
      6       1.7418      1.00000
      7       2.2310      1.01216
      8       2.5901      0.55617
      9       3.8968     -0.00000
     10       5.1560     -0.00000
     11       5.4072     -0.00000
     12       5.9558     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3753      1.00000
      2      -2.9500      1.00000
      3      -1.0686      1.00000
      4      -1.0606      1.00000
      5       0.3475      1.00000
      6       1.7418      1.00000
      7       2.2310      1.01216
      8       2.5901      0.55618
      9       3.8968     -0.00000
     10       5.1560     -0.00000
     11       5.4072     -0.00000
     12       5.9558     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3753      1.00000
      2      -2.9500      1.00000
      3      -1.0686      1.00000
      4      -1.0606      1.00000
      5       0.3475      1.00000
      6       1.7418      1.00000
      7       2.2310      1.01216
      8       2.5901      0.55617
      9       3.8968     -0.00000
     10       5.1560     -0.00000
     11       5.4072     -0.00000
     12       5.9558     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3753      1.00000
      2      -2.9500      1.00000
      3      -1.0686      1.00000
      4      -1.0606      1.00000
      5       0.3475      1.00000
      6       1.7418      1.00000
      7       2.2310      1.01216
      8       2.5901      0.55617
      9       3.8968     -0.00000
     10       5.1560     -0.00000
     11       5.4072     -0.00000
     12       5.9558     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3753      1.00000
      2      -2.9500      1.00000
      3      -1.0686      1.00000
      4      -1.0606      1.00000
      5       0.3475      1.00000
      6       1.7418      1.00000
      7       2.2310      1.01216
      8       2.5901      0.55618
      9       3.8968     -0.00000
     10       5.1560     -0.00000
     11       5.4072     -0.00000
     12       5.9558     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3753      1.00000
      2      -2.9500      1.00000
      3      -1.0686      1.00000
      4      -1.0606      1.00000
      5       0.3475      1.00000
      6       1.7418      1.00000
      7       2.2310      1.01216
      8       2.5901      0.55618
      9       3.8968     -0.00000
     10       5.1560     -0.00000
     11       5.4072     -0.00000
     12       5.9558     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4872      1.00000
      2      -1.3893      1.00000
      3      -1.3880      1.00000
      4      -0.1094      1.00000
      5      -0.0953      1.00000
      6      -0.0250      1.00000
      7       1.6135      1.00000
      8       1.6190      1.00000
      9       3.1096     -0.00101
     10       4.9153     -0.00000
     11       5.3070     -0.00000
     12       5.3103     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.515 -61.702   0.000   0.017  -0.000  -0.000  -0.038   0.000
-61.702  32.958  -0.000  -0.018   0.000   0.000   0.022  -0.000
  0.000  -0.000   2.126   0.000  -0.000  -0.329  -0.000   0.000
  0.017  -0.018   0.000   1.660  -0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000  -0.000   2.126   0.000   0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.038   0.022  -0.000  -0.255   0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.039   0.021   0.000   0.004  -0.000  -0.000  -0.001   0.000
  0.021  -0.011  -0.000  -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
  0.004  -0.002   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
 -0.001   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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.7812: real time     80.3429
    FORNL :  cpu time      0.3293: real time      0.3340
    FORCOR:  cpu time      1.8793: real time      1.8903
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.502E-06 0.862E-08 0.157E+03   0.415E-13 0.302E-13 -.156E+03   0.482E-06 0.741E-07 -.135E+01
   -.858E-06 -.228E-06 0.540E+02   -.148E-12 -.933E-13 -.536E+02   0.138E-05 0.450E-06 -.322E+00
   -.265E-05 -.213E-05 -.537E+02   0.150E-12 0.988E-13 0.534E+02   0.371E-05 0.277E-05 0.285E+00
   -.379E-06 0.766E-06 -.157E+03   -.430E-13 -.309E-13 0.156E+03   0.782E-06 -.107E-05 0.140E+01
 -----------------------------------------------------------------------------------------------
   -.591E-05 -.235E-05 -.375E-02   0.721E-15 0.484E-14 0.000E+00   0.635E-05 0.223E-05 0.156E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.021546
      1.42873      0.82488      2.35031         0.000000      0.000000      0.002845
      2.85746      1.64976      4.61684         0.000000      0.000000     -0.020335
      0.00000      0.00000      6.95928        -0.000001     -0.000001     -0.004056
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.013138


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88510853 eV

  energy  without entropy=      -10.87879274  energy(sigma->0) =      -10.88300327
 
 d Force = 0.3152775E-04[ 0.255E-04, 0.376E-04]  d Energy = 0.3764885E-04-0.612E-05
 d Force =-0.3687871E+00[-0.369E+00,-0.369E+00]  d Ewald  =-0.3687871E+00 0.201E-08


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


    POTLOK:  cpu time      1.8813: real time      1.8923


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.211E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2536
 eigenvalue spectrum of G is  2.1341  0.8133  0.8133


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


    WAVPRE:  cpu time      0.0054: real time      0.0509
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0331: real time      0.0333
    POTLOK:  cpu time      1.8816: real time      1.8927
    EDDIAG:  cpu time     97.0676: real time     97.8493
    CHARGE:  cpu time      0.1320: real time      0.1333
 writing wavefunctions
     LOOP+:  cpu time   1075.8439: real time   1084.8522


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


    POTLOK:  cpu time      0.6450: real time      0.6503
    SETDIJ:  cpu time      1.2383: real time      1.2435
    TRIAL :  cpu time     97.3262: real time     98.1260
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.3475: real time    100.1597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3322355E-04  (-0.3295741E-04)
 number of electron      12.0000000 magnetization      -0.0028323
 augmentation part       -0.0002933 magnetization       0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.55454355
  -Hartree energ DENC   =      -518.64291115
  -exchange      EXHF   =        26.54753763
  -V(xc)+E(xc)   XCENC  =       -66.86899687
  PAW double counting   =     80457.02385803   -80376.25943035
  entropy T*S    EENTRO =        -0.00633508
  eigenvalues    EBANDS =       -35.14277071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88507290 eV

  energy without entropy =      -10.87873782  energy(sigma->0) =      -10.88296121
  exchange ACFDT corr.  =        -0.00756272  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2365: real time      1.2419
    TRIAL :  cpu time     97.3798: real time     98.1777
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.3933: real time    100.2033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2391850E-04  (-0.1943684E-04)
 number of electron      12.0000000 magnetization      -0.0028581
 augmentation part       -0.0002928 magnetization       0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.55454355
  -Hartree energ DENC   =      -518.72611044
  -exchange      EXHF   =        26.54810169
  -V(xc)+E(xc)   XCENC  =       -66.86880386
  PAW double counting   =     80458.35120667   -80377.58679556
  entropy T*S    EENTRO =        -0.00633522
  eigenvalues    EBANDS =       -35.06033695
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88509682 eV

  energy without entropy =      -10.87876160  energy(sigma->0) =      -10.88298508
  exchange ACFDT corr.  =        -0.00755786  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time     97.4771: real time     98.2800
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.4904: real time    100.3054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1434835E-04  (-0.1305371E-04)
 number of electron      12.0000000 magnetization      -0.0028897
 augmentation part       -0.0002918 magnetization       0.0000078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.55454355
  -Hartree energ DENC   =      -518.78456109
  -exchange      EXHF   =        26.54855459
  -V(xc)+E(xc)   XCENC  =       -66.86864727
  PAW double counting   =     80459.24041306   -80378.47599547
  entropy T*S    EENTRO =        -0.00633706
  eigenvalues    EBANDS =       -35.00251648
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88511117 eV

  energy without entropy =      -10.87877411  energy(sigma->0) =      -10.88299882
  exchange ACFDT corr.  =        -0.00755482  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2389: real time      1.2442
    TRIAL :  cpu time     97.4681: real time     98.2563
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.4850: real time    100.2853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086177E-04  (-0.9746890E-05)
 number of electron      12.0000000 magnetization      -0.0029245
 augmentation part       -0.0002905 magnetization       0.0000079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.55454355
  -Hartree energ DENC   =      -518.78514515
  -exchange      EXHF   =        26.54865865
  -V(xc)+E(xc)   XCENC  =       -66.86861030
  PAW double counting   =     80458.96127646   -80378.19683921
  entropy T*S    EENTRO =        -0.00633912
  eigenvalues    EBANDS =       -35.00210213
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88512203 eV

  energy without entropy =      -10.87878291  energy(sigma->0) =      -10.88300899
  exchange ACFDT corr.  =        -0.00755562  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2378: real time      1.2432
    TRIAL :  cpu time     97.4531: real time     98.2501
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     97.0666: real time     97.8536
    CHARGE:  cpu time      0.1324: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    196.5346: real time    198.1306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7754992E-05  (-0.5167449E-05)
 number of electron      12.0000000 magnetization      -0.0029609
 augmentation part       -0.0002894 magnetization       0.0000080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.55454355
  -Hartree energ DENC   =      -518.75766315
  -exchange      EXHF   =        26.54845157
  -V(xc)+E(xc)   XCENC  =       -66.86864645
  PAW double counting   =     80458.25851579   -80377.49406678
  entropy T*S    EENTRO =        -0.00634002
  eigenvalues    EBANDS =       -35.02945898
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88512978 eV

  energy without entropy =      -10.87878976  energy(sigma->0) =      -10.88301644
  exchange ACFDT corr.  =        -0.00755798  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9329


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4794       2 -70.3767       3 -70.3741       4 -70.4775
 
 
 
 E-fermi :   2.6031     XC(G=0):  -4.7693     alpha+bet : -8.1680

 Fermi energy:         2.6031061520

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4244      1.00000
      2     -10.0248      1.00000
      3      -8.0670      1.00000
      4      -5.1816      1.00000
      5      -1.9103      1.00000
      6       2.0574      1.00038
      7       4.5266     -0.00000
      8       6.5214     -0.00000
      9       6.7364     -0.00000
     10      10.8533      0.00000
     11      10.8817      0.00000
     12      15.4618      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0545      1.00000
      2      -9.6529      1.00000
      3      -7.6922      1.00000
      4      -4.7971      1.00000
      5      -1.5318      1.00000
      6       2.4322      1.00360
      7       4.8436     -0.00000
      8       6.8288     -0.00000
      9       7.0356     -0.00000
     10      10.9066      0.00000
     11      11.1418      0.00000
     12      11.5559      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0545      1.00000
      2      -9.6529      1.00000
      3      -7.6922      1.00000
      4      -4.7971      1.00000
      5      -1.5318      1.00000
      6       2.4322      1.00360
      7       4.8436     -0.00000
      8       6.8288     -0.00000
      9       7.0356     -0.00000
     10      10.9066      0.00000
     11      11.1418      0.00000
     12      11.5559      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0545      1.00000
      2      -9.6529      1.00000
      3      -7.6922      1.00000
      4      -4.7971      1.00000
      5      -1.5318      1.00000
      6       2.4322      1.00360
      7       4.8436     -0.00000
      8       6.8288     -0.00000
      9       7.0356     -0.00000
     10      10.9066      0.00000
     11      11.1418      0.00000
     12      11.5559      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5366      1.00000
      3      -6.5678      1.00000
      4      -3.6497      1.00000
      5      -0.4092      1.00000
      6       3.4605     -0.00000
      7       5.6859     -0.00000
      8       6.5916     -0.00000
      9       7.7346     -0.00000
     10       7.8835     -0.00000
     11       8.1203      0.00000
     12       9.5427      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5366      1.00000
      3      -6.5678      1.00000
      4      -3.6497      1.00000
      5      -0.4092      1.00000
      6       3.4605     -0.00000
      7       5.6859     -0.00000
      8       6.5916     -0.00000
      9       7.7346     -0.00000
     10       7.8835     -0.00000
     11       8.1203      0.00000
     12       9.5427      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5366      1.00000
      3      -6.5678      1.00000
      4      -3.6497      1.00000
      5      -0.4092      1.00000
      6       3.4605     -0.00000
      7       5.6859     -0.00000
      8       6.5916     -0.00000
      9       7.7346     -0.00000
     10       7.8835     -0.00000
     11       8.1203      0.00000
     12       9.5427      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0914      1.00000
      2      -6.6726      1.00000
      3      -4.6951      1.00000
      4      -1.7745      1.00000
      5       1.2062      1.00000
      6       2.1396      1.00247
      7       3.4594     -0.00000
      8       5.2153     -0.00000
      9       5.4142     -0.00000
     10       7.4028     -0.00000
     11       7.9044     -0.00000
     12       9.2861      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0914      1.00000
      2      -6.6726      1.00000
      3      -4.6951      1.00000
      4      -1.7745      1.00000
      5       1.2062      1.00000
      6       2.1396      1.00247
      7       3.4594     -0.00000
      8       5.2153     -0.00000
      9       5.4142     -0.00000
     10       7.4028     -0.00000
     11       7.9044     -0.00000
     12       9.2797      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0914      1.00000
      2      -6.6726      1.00000
      3      -4.6951      1.00000
      4      -1.7745      1.00000
      5       1.2062      1.00000
      6       2.1396      1.00247
      7       3.4594     -0.00000
      8       5.2153     -0.00000
      9       5.4142     -0.00000
     10       7.4028     -0.00000
     11       7.9044     -0.00000
     12       9.3595      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4890      1.00000
      2      -4.0627      1.00000
      3      -2.1679      1.00000
      4      -2.1373      1.00000
      5      -0.7333      1.00000
      6       0.9011      1.00000
      7       1.6309      1.00000
      8       4.0399     -0.00000
      9       4.2879     -0.00000
     10       7.0590     -0.00000
     11       7.5506     -0.00000
     12       9.7258      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4890      1.00000
      2      -4.0627      1.00000
      3      -2.1679      1.00000
      4      -2.1373      1.00000
      5      -0.7333      1.00000
      6       0.9011      1.00000
      7       1.6309      1.00000
      8       4.0399     -0.00000
      9       4.2879     -0.00000
     10       7.0590     -0.00000
     11       7.5506     -0.00000
     12       9.7259      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4890      1.00000
      2      -4.0627      1.00000
      3      -2.1679      1.00000
      4      -2.1373      1.00000
      5      -0.7333      1.00000
      6       0.9011      1.00000
      7       1.6309      1.00000
      8       4.0399     -0.00000
      9       4.2879     -0.00000
     10       7.0590     -0.00000
     11       7.5506     -0.00000
     12       9.7258      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3145      1.00000
      2      -8.9089      1.00000
      3      -6.9427      1.00000
      4      -4.0314      1.00000
      5      -0.7807      1.00000
      6       3.1404     -0.00049
      7       5.4570     -0.00000
      8       7.3972     -0.00000
      9       7.5585     -0.00000
     10       9.2544      0.00000
     11       9.2594      0.00000
     12      10.2625      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3145      1.00000
      2      -8.9089      1.00000
      3      -6.9427      1.00000
      4      -4.0314      1.00000
      5      -0.7807      1.00000
      6       3.1404     -0.00049
      7       5.4570     -0.00000
      8       7.3972     -0.00000
      9       7.5585     -0.00000
     10       9.2544      0.00000
     11       9.2594      0.00000
     12      10.2631      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3145      1.00000
      2      -8.9089      1.00000
      3      -6.9427      1.00000
      4      -4.0314      1.00000
      5      -0.7807      1.00000
      6       3.1404     -0.00049
      7       5.4570     -0.00000
      8       7.3972     -0.00000
      9       7.5585     -0.00000
     10       9.2544      0.00000
     11       9.2594      0.00000
     12      10.2625      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8333      1.00000
      2      -7.4190      1.00000
      3      -5.4442      1.00000
      4      -2.5152      1.00000
      5       0.6791      1.00000
      6       4.0082     -0.00000
      7       4.9054     -0.00000
      8       5.8912     -0.00000
      9       6.7037     -0.00000
     10       7.4646     -0.00000
     11       7.6001     -0.00000
     12       8.7598      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8333      1.00000
      2      -7.4190      1.00000
      3      -5.4442      1.00000
      4      -2.5152      1.00000
      5       0.6791      1.00000
      6       4.0082     -0.00000
      7       4.9054     -0.00000
      8       5.8912     -0.00000
      9       6.7037     -0.00000
     10       7.4646     -0.00000
     11       7.6001     -0.00000
     12       8.7598      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8333      1.00000
      2      -7.4190      1.00000
      3      -5.4442      1.00000
      4      -2.5152      1.00000
      5       0.6791      1.00000
      6       4.0082     -0.00000
      7       4.9054     -0.00000
      8       5.8912     -0.00000
      9       6.7037     -0.00000
     10       7.4646     -0.00000
     11       7.6001     -0.00000
     12       8.7598      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8333      1.00000
      2      -7.4190      1.00000
      3      -5.4442      1.00000
      4      -2.5152      1.00000
      5       0.6791      1.00000
      6       4.0082     -0.00000
      7       4.9054     -0.00000
      8       5.8912     -0.00000
      9       6.7037     -0.00000
     10       7.4646     -0.00000
     11       7.6001     -0.00000
     12       8.7598      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8333      1.00000
      2      -7.4190      1.00000
      3      -5.4442      1.00000
      4      -2.5152      1.00000
      5       0.6791      1.00000
      6       4.0082     -0.00000
      7       4.9054     -0.00000
      8       5.8912     -0.00000
      9       6.7037     -0.00000
     10       7.4646     -0.00000
     11       7.6001     -0.00000
     12       8.7598      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8333      1.00000
      2      -7.4190      1.00000
      3      -5.4442      1.00000
      4      -2.5152      1.00000
      5       0.6791      1.00000
      6       4.0082     -0.00000
      7       4.9054     -0.00000
      8       5.8912     -0.00000
      9       6.7037     -0.00000
     10       7.4646     -0.00000
     11       7.6001     -0.00000
     12       8.7598      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6058      1.00000
      2      -5.1799      1.00000
      3      -3.2092      1.00000
      4      -0.4908      1.00000
      5       0.1941      1.00000
      6       1.6390      1.00000
      7       3.0326     -0.00490
      8       3.5771     -0.00000
      9       5.8314     -0.00000
     10       6.4542     -0.00000
     11       6.9476     -0.00000
     12       8.0573     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6058      1.00000
      2      -5.1799      1.00000
      3      -3.2092      1.00000
      4      -0.4908      1.00000
      5       0.1941      1.00000
      6       1.6390      1.00000
      7       3.0326     -0.00490
      8       3.5771     -0.00000
      9       5.8314     -0.00000
     10       6.4542     -0.00000
     11       6.9476     -0.00000
     12       8.0573     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6058      1.00000
      2      -5.1799      1.00000
      3      -3.2092      1.00000
      4      -0.4908      1.00000
      5       0.1941      1.00000
      6       1.6390      1.00000
      7       3.0326     -0.00490
      8       3.5771     -0.00000
      9       5.8315     -0.00000
     10       6.4542     -0.00000
     11       6.9476     -0.00000
     12       8.0573     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6058      1.00000
      2      -5.1799      1.00000
      3      -3.2092      1.00000
      4      -0.4908      1.00000
      5       0.1941      1.00000
      6       1.6390      1.00000
      7       3.0326     -0.00490
      8       3.5771     -0.00000
      9       5.8315     -0.00000
     10       6.4542     -0.00000
     11       6.9476     -0.00000
     12       8.0573     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6058      1.00000
      2      -5.1799      1.00000
      3      -3.2092      1.00000
      4      -0.4908      1.00000
      5       0.1941      1.00000
      6       1.6390      1.00000
      7       3.0326     -0.00490
      8       3.5771     -0.00000
      9       5.8315     -0.00000
     10       6.4542     -0.00000
     11       6.9476     -0.00000
     12       8.0573     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6058      1.00000
      2      -5.1799      1.00000
      3      -3.2092      1.00000
      4      -0.4908      1.00000
      5       0.1941      1.00000
      6       1.6390      1.00000
      7       3.0326     -0.00490
      8       3.5771     -0.00000
      9       5.8314     -0.00000
     10       6.4542     -0.00000
     11       6.9476     -0.00000
     12       8.0573     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6498      1.00000
      2      -3.6104      1.00000
      3      -2.2530      1.00000
      4      -2.2134      1.00000
      5      -0.5882      1.00000
      6       0.2942      1.00000
      7       2.6761      0.21615
      8       3.0151     -0.00668
      9       5.3543     -0.00000
     10       5.9472     -0.00000
     11       6.3136     -0.00000
     12       7.5711     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6498      1.00000
      2      -3.6104      1.00000
      3      -2.2530      1.00000
      4      -2.2134      1.00000
      5      -0.5882      1.00000
      6       0.2942      1.00000
      7       2.6761      0.21616
      8       3.0151     -0.00668
      9       5.3543     -0.00000
     10       5.9472     -0.00000
     11       6.3136     -0.00000
     12       7.5711     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6498      1.00000
      2      -3.6104      1.00000
      3      -2.2530      1.00000
      4      -2.2134      1.00000
      5      -0.5882      1.00000
      6       0.2942      1.00000
      7       2.6761      0.21615
      8       3.0151     -0.00668
      9       5.3543     -0.00000
     10       5.9472     -0.00000
     11       6.3136     -0.00000
     12       7.5711     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9781      1.00000
      2      -5.5535      1.00000
      3      -3.5794      1.00000
      4      -0.6888      1.00000
      5       2.1136      1.00143
      6       2.9886     -0.01019
      7       3.3362     -0.00000
      8       4.4191     -0.00000
      9       4.4514     -0.00000
     10       5.8808     -0.00000
     11       6.6089     -0.00000
     12       6.7181     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9781      1.00000
      2      -5.5535      1.00000
      3      -3.5794      1.00000
      4      -0.6888      1.00000
      5       2.1136      1.00143
      6       2.9886     -0.01019
      7       3.3362     -0.00000
      8       4.4191     -0.00000
      9       4.4514     -0.00000
     10       5.8808     -0.00000
     11       6.6089     -0.00000
     12       6.7181     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9781      1.00000
      2      -5.5535      1.00000
      3      -3.5794      1.00000
      4      -0.6888      1.00000
      5       2.1136      1.00143
      6       2.9886     -0.01019
      7       3.3362     -0.00000
      8       4.4191     -0.00000
      9       4.4514     -0.00000
     10       5.8808     -0.00000
     11       6.6089     -0.00000
     12       6.7181     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3747      1.00000
      2      -2.9488      1.00000
      3      -1.0657      1.00000
      4      -1.0606      1.00000
      5       0.3490      1.00000
      6       1.7438      1.00000
      7       2.2324      1.01228
      8       2.5932      0.54627
      9       3.8983     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9588     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3747      1.00000
      2      -2.9488      1.00000
      3      -1.0657      1.00000
      4      -1.0606      1.00000
      5       0.3490      1.00000
      6       1.7438      1.00000
      7       2.2324      1.01228
      8       2.5932      0.54627
      9       3.8983     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9588     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3747      1.00000
      2      -2.9488      1.00000
      3      -1.0657      1.00000
      4      -1.0606      1.00000
      5       0.3490      1.00000
      6       1.7438      1.00000
      7       2.2324      1.01228
      8       2.5932      0.54627
      9       3.8983     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9588     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3747      1.00000
      2      -2.9488      1.00000
      3      -1.0657      1.00000
      4      -1.0606      1.00000
      5       0.3490      1.00000
      6       1.7438      1.00000
      7       2.2324      1.01228
      8       2.5932      0.54627
      9       3.8983     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9588     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3747      1.00000
      2      -2.9488      1.00000
      3      -1.0657      1.00000
      4      -1.0606      1.00000
      5       0.3490      1.00000
      6       1.7438      1.00000
      7       2.2324      1.01228
      8       2.5932      0.54627
      9       3.8983     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9588     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3747      1.00000
      2      -2.9488      1.00000
      3      -1.0657      1.00000
      4      -1.0606      1.00000
      5       0.3490      1.00000
      6       1.7438      1.00000
      7       2.2324      1.01228
      8       2.5932      0.54627
      9       3.8983     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9588     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4860      1.00000
      2      -1.3883      1.00000
      3      -1.3880      1.00000
      4      -0.1054      1.00000
      5      -0.0969      1.00000
      6      -0.0228      1.00000
      7       1.6174      1.00000
      8       1.6180      1.00000
      9       3.1124     -0.00096
     10       4.9202     -0.00000
     11       5.3091     -0.00000
     12       5.3146     -0.00000
 Fermi energy:         2.6031061520

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4257      1.00000
      2     -10.0261      1.00000
      3      -8.0687      1.00000
      4      -5.1837      1.00000
      5      -1.9116      1.00000
      6       2.0562      1.00037
      7       4.5262     -0.00000
      8       6.5210     -0.00000
      9       6.7358     -0.00000
     10      10.8527      0.00000
     11      10.8812      0.00000
     12      15.4957      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0558      1.00000
      2      -9.6542      1.00000
      3      -7.6939      1.00000
      4      -4.7992      1.00000
      5      -1.5331      1.00000
      6       2.4310      1.00471
      7       4.8431     -0.00000
      8       6.8284     -0.00000
      9       7.0350     -0.00000
     10      10.9060      0.00000
     11      11.1412      0.00000
     12      11.5551      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0558      1.00000
      2      -9.6542      1.00000
      3      -7.6939      1.00000
      4      -4.7992      1.00000
      5      -1.5331      1.00000
      6       2.4310      1.00471
      7       4.8431     -0.00000
      8       6.8284     -0.00000
      9       7.0350     -0.00000
     10      10.9060      0.00000
     11      11.1412      0.00000
     12      11.5551      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0558      1.00000
      2      -9.6542      1.00000
      3      -7.6939      1.00000
      4      -4.7992      1.00000
      5      -1.5331      1.00000
      6       2.4310      1.00471
      7       4.8431     -0.00000
      8       6.8284     -0.00000
      9       7.0350     -0.00000
     10      10.9060      0.00000
     11      11.1412      0.00000
     12      11.5551      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9458      1.00000
      2      -8.5379      1.00000
      3      -6.5696      1.00000
      4      -3.6519      1.00000
      5      -0.4106      1.00000
      6       3.4594     -0.00000
      7       5.6852     -0.00000
      8       6.5907     -0.00000
      9       7.7339     -0.00000
     10       7.8827     -0.00000
     11       8.1198      0.00000
     12       9.5413      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9458      1.00000
      2      -8.5379      1.00000
      3      -6.5696      1.00000
      4      -3.6519      1.00000
      5      -0.4106      1.00000
      6       3.4594     -0.00000
      7       5.6852     -0.00000
      8       6.5907     -0.00000
      9       7.7339     -0.00000
     10       7.8827     -0.00000
     11       8.1198      0.00000
     12       9.5413      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9458      1.00000
      2      -8.5379      1.00000
      3      -6.5696      1.00000
      4      -3.6519      1.00000
      5      -0.4106      1.00000
      6       3.4594     -0.00000
      7       5.6852     -0.00000
      8       6.5907     -0.00000
      9       7.7339     -0.00000
     10       7.8827     -0.00000
     11       8.1198      0.00000
     12       9.5413      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0929      1.00000
      2      -6.6740      1.00000
      3      -4.6970      1.00000
      4      -1.7770      1.00000
      5       1.2046      1.00000
      6       2.1385      1.00242
      7       3.4580     -0.00000
      8       5.2138     -0.00000
      9       5.4128     -0.00000
     10       7.4025     -0.00000
     11       7.9024     -0.00000
     12       9.2766      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0929      1.00000
      2      -6.6740      1.00000
      3      -4.6970      1.00000
      4      -1.7770      1.00000
      5       1.2046      1.00000
      6       2.1385      1.00242
      7       3.4580     -0.00000
      8       5.2138     -0.00000
      9       5.4128     -0.00000
     10       7.4025     -0.00000
     11       7.9024     -0.00000
     12       9.2767      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0929      1.00000
      2      -6.6740      1.00000
      3      -4.6970      1.00000
      4      -1.7770      1.00000
      5       1.2046      1.00000
      6       2.1385      1.00242
      7       3.4580     -0.00000
      8       5.2138     -0.00000
      9       5.4128     -0.00000
     10       7.4025     -0.00000
     11       7.9024     -0.00000
     12       9.2773      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4906      1.00000
      2      -4.0642      1.00000
      3      -2.1696      1.00000
      4      -2.1392      1.00000
      5      -0.7349      1.00000
      6       0.8994      1.00000
      7       1.6277      1.00000
      8       4.0380     -0.00000
      9       4.2858     -0.00000
     10       7.0576     -0.00000
     11       7.5495     -0.00000
     12       9.7246      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4906      1.00000
      2      -4.0642      1.00000
      3      -2.1696      1.00000
      4      -2.1392      1.00000
      5      -0.7349      1.00000
      6       0.8994      1.00000
      7       1.6277      1.00000
      8       4.0380     -0.00000
      9       4.2858     -0.00000
     10       7.0576     -0.00000
     11       7.5495     -0.00000
     12       9.7246      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4906      1.00000
      2      -4.0642      1.00000
      3      -2.1696      1.00000
      4      -2.1392      1.00000
      5      -0.7349      1.00000
      6       0.8994      1.00000
      7       1.6277      1.00000
      8       4.0380     -0.00000
      9       4.2858     -0.00000
     10       7.0576     -0.00000
     11       7.5495     -0.00000
     12       9.7246      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3159      1.00000
      2      -8.9102      1.00000
      3      -6.9445      1.00000
      4      -4.0335      1.00000
      5      -0.7821      1.00000
      6       3.1393     -0.00051
      7       5.4565     -0.00000
      8       7.3969     -0.00000
      9       7.5578     -0.00000
     10       9.2534      0.00000
     11       9.2584      0.00000
     12      10.2625      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3159      1.00000
      2      -8.9102      1.00000
      3      -6.9445      1.00000
      4      -4.0335      1.00000
      5      -0.7821      1.00000
      6       3.1393     -0.00051
      7       5.4565     -0.00000
      8       7.3969     -0.00000
      9       7.5578     -0.00000
     10       9.2534      0.00000
     11       9.2584      0.00000
     12      10.2630      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3159      1.00000
      2      -8.9102      1.00000
      3      -6.9445      1.00000
      4      -4.0335      1.00000
      5      -0.7821      1.00000
      6       3.1393     -0.00051
      7       5.4565     -0.00000
      8       7.3969     -0.00000
      9       7.5578     -0.00000
     10       9.2534      0.00000
     11       9.2584      0.00000
     12      10.2611      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8348      1.00000
      2      -7.4204      1.00000
      3      -5.4461      1.00000
      4      -2.5175      1.00000
      5       0.6777      1.00000
      6       4.0072     -0.00000
      7       4.9039     -0.00000
      8       5.8902     -0.00000
      9       6.7031     -0.00000
     10       7.4634     -0.00000
     11       7.5986     -0.00000
     12       8.7589      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8348      1.00000
      2      -7.4204      1.00000
      3      -5.4461      1.00000
      4      -2.5175      1.00000
      5       0.6777      1.00000
      6       4.0072     -0.00000
      7       4.9039     -0.00000
      8       5.8902     -0.00000
      9       6.7031     -0.00000
     10       7.4634     -0.00000
     11       7.5986     -0.00000
     12       8.7589      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8348      1.00000
      2      -7.4204      1.00000
      3      -5.4461      1.00000
      4      -2.5175      1.00000
      5       0.6777      1.00000
      6       4.0072     -0.00000
      7       4.9039     -0.00000
      8       5.8902     -0.00000
      9       6.7031     -0.00000
     10       7.4634     -0.00000
     11       7.5986     -0.00000
     12       8.7589      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8348      1.00000
      2      -7.4204      1.00000
      3      -5.4461      1.00000
      4      -2.5175      1.00000
      5       0.6777      1.00000
      6       4.0072     -0.00000
      7       4.9039     -0.00000
      8       5.8902     -0.00000
      9       6.7031     -0.00000
     10       7.4634     -0.00000
     11       7.5986     -0.00000
     12       8.7589      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8348      1.00000
      2      -7.4204      1.00000
      3      -5.4461      1.00000
      4      -2.5175      1.00000
      5       0.6777      1.00000
      6       4.0072     -0.00000
      7       4.9039     -0.00000
      8       5.8902     -0.00000
      9       6.7031     -0.00000
     10       7.4634     -0.00000
     11       7.5986     -0.00000
     12       8.7589      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8348      1.00000
      2      -7.4204      1.00000
      3      -5.4461      1.00000
      4      -2.5175      1.00000
      5       0.6777      1.00000
      6       4.0072     -0.00000
      7       4.9039     -0.00000
      8       5.8902     -0.00000
      9       6.7031     -0.00000
     10       7.4634     -0.00000
     11       7.5986     -0.00000
     12       8.7589      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6073      1.00000
      2      -5.1814      1.00000
      3      -3.2113      1.00000
      4      -0.4931      1.00000
      5       0.1922      1.00000
      6       1.6378      1.00000
      7       3.0307     -0.00505
      8       3.5751     -0.00000
      9       5.8298     -0.00000
     10       6.4524     -0.00000
     11       6.9461     -0.00000
     12       8.0562     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6073      1.00000
      2      -5.1814      1.00000
      3      -3.2113      1.00000
      4      -0.4931      1.00000
      5       0.1922      1.00000
      6       1.6378      1.00000
      7       3.0307     -0.00505
      8       3.5751     -0.00000
      9       5.8298     -0.00000
     10       6.4524     -0.00000
     11       6.9461     -0.00000
     12       8.0562     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6073      1.00000
      2      -5.1814      1.00000
      3      -3.2113      1.00000
      4      -0.4931      1.00000
      5       0.1922      1.00000
      6       1.6378      1.00000
      7       3.0307     -0.00505
      8       3.5751     -0.00000
      9       5.8298     -0.00000
     10       6.4524     -0.00000
     11       6.9461     -0.00000
     12       8.0562     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6073      1.00000
      2      -5.1814      1.00000
      3      -3.2113      1.00000
      4      -0.4931      1.00000
      5       0.1922      1.00000
      6       1.6378      1.00000
      7       3.0307     -0.00505
      8       3.5751     -0.00000
      9       5.8298     -0.00000
     10       6.4524     -0.00000
     11       6.9461     -0.00000
     12       8.0562     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6073      1.00000
      2      -5.1814      1.00000
      3      -3.2113      1.00000
      4      -0.4931      1.00000
      5       0.1922      1.00000
      6       1.6378      1.00000
      7       3.0307     -0.00505
      8       3.5751     -0.00000
      9       5.8298     -0.00000
     10       6.4524     -0.00000
     11       6.9461     -0.00000
     12       8.0562     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6073      1.00000
      2      -5.1814      1.00000
      3      -3.2113      1.00000
      4      -0.4931      1.00000
      5       0.1922      1.00000
      6       1.6378      1.00000
      7       3.0307     -0.00505
      8       3.5751     -0.00000
      9       5.8298     -0.00000
     10       6.4524     -0.00000
     11       6.9461     -0.00000
     12       8.0562     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -3.6117      1.00000
      3      -2.2552      1.00000
      4      -2.2145      1.00000
      5      -0.5898      1.00000
      6       0.2919      1.00000
      7       2.6717      0.23007
      8       3.0138     -0.00681
      9       5.3520     -0.00000
     10       5.9464     -0.00000
     11       6.3123     -0.00000
     12       7.5697     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -3.6117      1.00000
      3      -2.2552      1.00000
      4      -2.2145      1.00000
      5      -0.5898      1.00000
      6       0.2919      1.00000
      7       2.6717      0.23008
      8       3.0138     -0.00681
      9       5.3520     -0.00000
     10       5.9464     -0.00000
     11       6.3123     -0.00000
     12       7.5697     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -3.6117      1.00000
      3      -2.2552      1.00000
      4      -2.2145      1.00000
      5      -0.5898      1.00000
      6       0.2919      1.00000
      7       2.6717      0.23007
      8       3.0138     -0.00681
      9       5.3520     -0.00000
     10       5.9464     -0.00000
     11       6.3123     -0.00000
     12       7.5697     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9797      1.00000
      2      -5.5551      1.00000
      3      -3.5815      1.00000
      4      -0.6914      1.00000
      5       2.1117      1.00138
      6       2.9872     -0.01038
      7       3.3350     -0.00000
      8       4.4171     -0.00000
      9       4.4502     -0.00000
     10       5.8792     -0.00000
     11       6.6076     -0.00000
     12       6.7166     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9797      1.00000
      2      -5.5551      1.00000
      3      -3.5815      1.00000
      4      -0.6914      1.00000
      5       2.1117      1.00138
      6       2.9872     -0.01038
      7       3.3350     -0.00000
      8       4.4171     -0.00000
      9       4.4502     -0.00000
     10       5.8792     -0.00000
     11       6.6076     -0.00000
     12       6.7166     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9797      1.00000
      2      -5.5551      1.00000
      3      -3.5815      1.00000
      4      -0.6914      1.00000
      5       2.1117      1.00138
      6       2.9872     -0.01038
      7       3.3350     -0.00000
      8       4.4171     -0.00000
      9       4.4502     -0.00000
     10       5.8792     -0.00000
     11       6.6076     -0.00000
     12       6.7166     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -2.9504      1.00000
      3      -1.0677      1.00000
      4      -1.0625      1.00000
      5       0.3471      1.00000
      6       1.7421      1.00000
      7       2.2308      1.01201
      8       2.5898      0.55940
      9       3.8969     -0.00000
     10       5.1566     -0.00000
     11       5.4080     -0.00000
     12       5.9563     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -2.9504      1.00000
      3      -1.0677      1.00000
      4      -1.0625      1.00000
      5       0.3471      1.00000
      6       1.7421      1.00000
      7       2.2308      1.01201
      8       2.5898      0.55940
      9       3.8969     -0.00000
     10       5.1566     -0.00000
     11       5.4080     -0.00000
     12       5.9563     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -2.9504      1.00000
      3      -1.0677      1.00000
      4      -1.0625      1.00000
      5       0.3471      1.00000
      6       1.7421      1.00000
      7       2.2308      1.01201
      8       2.5898      0.55940
      9       3.8969     -0.00000
     10       5.1566     -0.00000
     11       5.4080     -0.00000
     12       5.9563     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -2.9504      1.00000
      3      -1.0677      1.00000
      4      -1.0625      1.00000
      5       0.3471      1.00000
      6       1.7421      1.00000
      7       2.2308      1.01201
      8       2.5898      0.55939
      9       3.8969     -0.00000
     10       5.1566     -0.00000
     11       5.4080     -0.00000
     12       5.9563     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -2.9504      1.00000
      3      -1.0677      1.00000
      4      -1.0625      1.00000
      5       0.3471      1.00000
      6       1.7421      1.00000
      7       2.2308      1.01201
      8       2.5898      0.55940
      9       3.8969     -0.00000
     10       5.1566     -0.00000
     11       5.4080     -0.00000
     12       5.9563     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3763      1.00000
      2      -2.9504      1.00000
      3      -1.0677      1.00000
      4      -1.0625      1.00000
      5       0.3471      1.00000
      6       1.7421      1.00000
      7       2.2308      1.01201
      8       2.5898      0.55940
      9       3.8969     -0.00000
     10       5.1566     -0.00000
     11       5.4080     -0.00000
     12       5.9563     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4882      1.00000
      2      -1.3898      1.00000
      3      -1.3896      1.00000
      4      -0.1071      1.00000
      5      -0.0986      1.00000
      6      -0.0258      1.00000
      7       1.6161      1.00000
      8       1.6166      1.00000
      9       3.1099     -0.00101
     10       4.9161     -0.00000
     11       5.3073     -0.00000
     12       5.3128     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.516 -61.703   0.000   0.020  -0.000  -0.000  -0.039   0.000
-61.703  32.959  -0.000  -0.019   0.000   0.000   0.022  -0.000
  0.000  -0.000   2.126   0.000  -0.000  -0.329  -0.000   0.000
  0.020  -0.019   0.000   1.661   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.126   0.000  -0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.039   0.022  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.044   0.023   0.000   0.004  -0.000  -0.000  -0.001   0.000
  0.023  -0.012  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.004  -0.002   0.000  -0.001   0.000  -0.000   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
 -0.001   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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.8830: real time     80.4487
    FORNL :  cpu time      0.3289: real time      0.3337
    FORCOR:  cpu time      1.8794: real time      1.8903
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.572E-06 0.355E-06 0.157E+03   0.441E-13 0.308E-13 -.156E+03   0.586E-06 -.310E-06 -.136E+01
   -.448E-06 -.816E-07 0.540E+02   -.151E-12 -.878E-13 -.536E+02   0.495E-06 0.814E-06 -.315E+00
   0.171E-06 -.566E-06 -.538E+02   0.151E-12 0.850E-13 0.535E+02   0.184E-06 0.116E-05 0.297E+00
   0.129E-05 0.662E-06 -.157E+03   -.431E-13 -.232E-13 0.156E+03   -.123E-05 -.857E-06 0.141E+01
 -----------------------------------------------------------------------------------------------
   -.991E-06 -.549E-06 -.167E-01   0.720E-15 0.484E-14 0.568E-13   0.310E-07 0.809E-06 0.403E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.012103
      1.42873      0.82488      2.34959        -0.000000      0.000000     -0.000800
      2.85746      1.64976      4.61574         0.000000      0.000000     -0.009796
      0.00000      0.00000      6.95802        -0.000000     -0.000001     -0.001507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.026412


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88512978 eV

  energy  without entropy=      -10.87878976  energy(sigma->0) =      -10.88301644
 
 d Force = 0.1945021E-04[ 0.133E-04, 0.256E-04]  d Energy = 0.2125512E-04-0.180E-05
 d Force =-0.2169516E+00[-0.217E+00,-0.217E+00]  d Ewald  =-0.2169516E+00 0.202E-09


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


    POTLOK:  cpu time      1.8813: real time      1.8922


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.477E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9964
 eigenvalue spectrum of G is  1.6657  4.3271


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


    WAVPRE:  cpu time      0.0054: real time      0.0668
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0329: real time      0.0330
    POTLOK:  cpu time      1.8804: real time      1.8915
    EDDIAG:  cpu time     97.0963: real time     97.8912
    CHARGE:  cpu time      0.1319: real time      0.1332
 writing wavefunctions
     LOOP+:  cpu time    777.7849: real time    784.3893


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


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2370: real time      1.2430
    TRIAL :  cpu time     97.3543: real time     98.1557
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1328: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     99.3734: real time    100.1882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2621076E-04  (-0.4975726E-04)
 number of electron      12.0000000 magnetization      -0.0032100
 augmentation part       -0.0002882 magnetization       0.0000086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.68051323
  -Hartree energ DENC   =      -518.94064953
  -exchange      EXHF   =        26.54960639
  -V(xc)+E(xc)   XCENC  =       -66.86829055
  PAW double counting   =     80461.72710572   -80380.96275445
  entropy T*S    EENTRO =        -0.00634200
  eigenvalues    EBANDS =       -34.97372242
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88509582 eV

  energy without entropy =      -10.87875382  energy(sigma->0) =      -10.88298182
  exchange ACFDT corr.  =        -0.00754303  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2389: real time      1.2442
    TRIAL :  cpu time     97.4681: real time     98.2573
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.4847: real time    100.2860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2135761E-04  (-0.1793020E-04)
 number of electron      12.0000000 magnetization      -0.0032397
 augmentation part       -0.0002868 magnetization       0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.68051323
  -Hartree energ DENC   =      -518.88074602
  -exchange      EXHF   =        26.54936188
  -V(xc)+E(xc)   XCENC  =       -66.86837528
  PAW double counting   =     80460.13891929   -80379.37455206
  entropy T*S    EENTRO =        -0.00634556
  eigenvalues    EBANDS =       -35.03332938
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88511718 eV

  energy without entropy =      -10.87877161  energy(sigma->0) =      -10.88300199
  exchange ACFDT corr.  =        -0.00754898  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2377: real time      1.2435
    TRIAL :  cpu time     97.5590: real time     98.3604
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.5737: real time    100.3877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388638E-04  (-0.1668858E-04)
 number of electron      12.0000000 magnetization      -0.0032745
 augmentation part       -0.0002857 magnetization       0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.68051323
  -Hartree energ DENC   =      -518.84390540
  -exchange      EXHF   =        26.54923561
  -V(xc)+E(xc)   XCENC  =       -66.86841964
  PAW double counting   =     80458.86132792   -80378.09692988
  entropy T*S    EENTRO =        -0.00634670
  eigenvalues    EBANDS =       -35.07004050
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88513106 eV

  energy without entropy =      -10.87878437  energy(sigma->0) =      -10.88301550
  exchange ACFDT corr.  =        -0.00755294  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2154: real time      1.2210
    TRIAL :  cpu time     97.4850: real time     98.2825
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.4790: real time    100.2889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9663461E-05  (-0.1053203E-04)
 number of electron      12.0000000 magnetization      -0.0033124
 augmentation part       -0.0002849 magnetization       0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.68051323
  -Hartree energ DENC   =      -518.85134859
  -exchange      EXHF   =        26.54930684
  -V(xc)+E(xc)   XCENC  =       -66.86839783
  PAW double counting   =     80458.44297840   -80377.67857613
  entropy T*S    EENTRO =        -0.00634683
  eigenvalues    EBANDS =       -35.06270311
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88514073 eV

  energy without entropy =      -10.87879389  energy(sigma->0) =      -10.88302512
  exchange ACFDT corr.  =        -0.00755322  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2293: real time      1.2350
    TRIAL :  cpu time     97.3976: real time     98.1939
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     97.1333: real time     97.9181
    CHARGE:  cpu time      0.1318: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time    196.5371: real time    198.1305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8254545E-05  (-0.5537577E-05)
 number of electron      12.0000000 magnetization      -0.0033526
 augmentation part       -0.0002844 magnetization       0.0000091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.68051323
  -Hartree energ DENC   =      -518.87512174
  -exchange      EXHF   =        26.54949250
  -V(xc)+E(xc)   XCENC  =       -66.86835708
  PAW double counting   =     80458.49773951   -80377.73333869
  entropy T*S    EENTRO =        -0.00634725
  eigenvalues    EBANDS =       -35.03910458
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88514898 eV

  energy without entropy =      -10.87880173  energy(sigma->0) =      -10.88303323
  exchange ACFDT corr.  =        -0.00755229  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8494


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4779       2 -70.3758       3 -70.3757       4 -70.4802
 
 
 
 E-fermi :   2.6033     XC(G=0):  -4.7692     alpha+bet : -8.1680

 Fermi energy:         2.6032763488

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4256      1.00000
      2     -10.0260      1.00000
      3      -8.0673      1.00000
      4      -5.1813      1.00000
      5      -1.9102      1.00000
      6       2.0585      1.00040
      7       4.5274     -0.00000
      8       6.5218     -0.00000
      9       6.7371     -0.00000
     10      10.8537      0.00000
     11      10.8821      0.00000
     12      15.4605      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0557      1.00000
      2      -9.6541      1.00000
      3      -7.6925      1.00000
      4      -4.7968      1.00000
      5      -1.5318      1.00000
      6       2.4332      1.00235
      7       4.8443     -0.00000
      8       6.8292     -0.00000
      9       7.0363     -0.00000
     10      10.9065      0.00000
     11      11.1421      0.00000
     12      11.5553      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0557      1.00000
      2      -9.6541      1.00000
      3      -7.6925      1.00000
      4      -4.7968      1.00000
      5      -1.5318      1.00000
      6       2.4332      1.00235
      7       4.8443     -0.00000
      8       6.8292     -0.00000
      9       7.0363     -0.00000
     10      10.9065      0.00000
     11      11.1421      0.00000
     12      11.5553      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0557      1.00000
      2      -9.6541      1.00000
      3      -7.6925      1.00000
      4      -4.7968      1.00000
      5      -1.5318      1.00000
      6       2.4332      1.00235
      7       4.8443     -0.00000
      8       6.8292     -0.00000
      9       7.0363     -0.00000
     10      10.9065      0.00000
     11      11.1421      0.00000
     12      11.5553      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9456      1.00000
      2      -8.5378      1.00000
      3      -6.5681      1.00000
      4      -3.6493      1.00000
      5      -0.4092      1.00000
      6       3.4613     -0.00000
      7       5.6864     -0.00000
      8       6.5908     -0.00000
      9       7.7344     -0.00000
     10       7.8831     -0.00000
     11       8.1207      0.00000
     12       9.5424      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9456      1.00000
      2      -8.5378      1.00000
      3      -6.5681      1.00000
      4      -3.6493      1.00000
      5      -0.4092      1.00000
      6       3.4613     -0.00000
      7       5.6864     -0.00000
      8       6.5908     -0.00000
      9       7.7344     -0.00000
     10       7.8831     -0.00000
     11       8.1207      0.00000
     12       9.5424      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9456      1.00000
      2      -8.5378      1.00000
      3      -6.5681      1.00000
      4      -3.6493      1.00000
      5      -0.4092      1.00000
      6       3.4613     -0.00000
      7       5.6864     -0.00000
      8       6.5908     -0.00000
      9       7.7344     -0.00000
     10       7.8831     -0.00000
     11       8.1207      0.00000
     12       9.5424      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0927      1.00000
      2      -6.6739      1.00000
      3      -4.6954      1.00000
      4      -1.7741      1.00000
      5       1.2058      1.00000
      6       2.1387      1.00244
      7       3.4583     -0.00000
      8       5.2152     -0.00000
      9       5.4146     -0.00000
     10       7.4035     -0.00000
     11       7.9047     -0.00000
     12       9.2846      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0927      1.00000
      2      -6.6739      1.00000
      3      -4.6954      1.00000
      4      -1.7741      1.00000
      5       1.2058      1.00000
      6       2.1387      1.00244
      7       3.4583     -0.00000
      8       5.2152     -0.00000
      9       5.4146     -0.00000
     10       7.4035     -0.00000
     11       7.9047     -0.00000
     12       9.2796      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0927      1.00000
      2      -6.6739      1.00000
      3      -4.6954      1.00000
      4      -1.7741      1.00000
      5       1.2058      1.00000
      6       2.1387      1.00244
      7       3.4583     -0.00000
      8       5.2152     -0.00000
      9       5.4146     -0.00000
     10       7.4035     -0.00000
     11       7.9047     -0.00000
     12       9.3485      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4903      1.00000
      2      -4.0639      1.00000
      3      -2.1691      1.00000
      4      -2.1379      1.00000
      5      -0.7344      1.00000
      6       0.9012      1.00000
      7       1.6309      1.00000
      8       4.0399     -0.00000
      9       4.2882     -0.00000
     10       7.0591     -0.00000
     11       7.5512     -0.00000
     12       9.7246      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4903      1.00000
      2      -4.0639      1.00000
      3      -2.1691      1.00000
      4      -2.1379      1.00000
      5      -0.7344      1.00000
      6       0.9012      1.00000
      7       1.6309      1.00000
      8       4.0399     -0.00000
      9       4.2882     -0.00000
     10       7.0591     -0.00000
     11       7.5512     -0.00000
     12       9.7246      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4903      1.00000
      2      -4.0639      1.00000
      3      -2.1691      1.00000
      4      -2.1379      1.00000
      5      -0.7344      1.00000
      6       0.9012      1.00000
      7       1.6309      1.00000
      8       4.0399     -0.00000
      9       4.2882     -0.00000
     10       7.0591     -0.00000
     11       7.5512     -0.00000
     12       9.7246      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3158      1.00000
      2      -8.9101      1.00000
      3      -6.9430      1.00000
      4      -4.0310      1.00000
      5      -0.7807      1.00000
      6       3.1413     -0.00048
      7       5.4577     -0.00000
      8       7.3975     -0.00000
      9       7.5590     -0.00000
     10       9.2534      0.00000
     11       9.2584      0.00000
     12      10.2613      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3158      1.00000
      2      -8.9101      1.00000
      3      -6.9430      1.00000
      4      -4.0310      1.00000
      5      -0.7807      1.00000
      6       3.1413     -0.00048
      7       5.4577     -0.00000
      8       7.3975     -0.00000
      9       7.5590     -0.00000
     10       9.2534      0.00000
     11       9.2584      0.00000
     12      10.2620      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3158      1.00000
      2      -8.9101      1.00000
      3      -6.9430      1.00000
      4      -4.0310      1.00000
      5      -0.7807      1.00000
      6       3.1413     -0.00048
      7       5.4577     -0.00000
      8       7.3975     -0.00000
      9       7.5590     -0.00000
     10       9.2534      0.00000
     11       9.2584      0.00000
     12      10.2613      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4202      1.00000
      3      -5.4446      1.00000
      4      -2.5148      1.00000
      5       0.6791      1.00000
      6       4.0078     -0.00000
      7       4.9052     -0.00000
      8       5.8901     -0.00000
      9       6.7042     -0.00000
     10       7.4638     -0.00000
     11       7.5995     -0.00000
     12       8.7592      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4202      1.00000
      3      -5.4446      1.00000
      4      -2.5148      1.00000
      5       0.6791      1.00000
      6       4.0078     -0.00000
      7       4.9052     -0.00000
      8       5.8901     -0.00000
      9       6.7042     -0.00000
     10       7.4638     -0.00000
     11       7.5995     -0.00000
     12       8.7592      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4202      1.00000
      3      -5.4446      1.00000
      4      -2.5148      1.00000
      5       0.6791      1.00000
      6       4.0078     -0.00000
      7       4.9052     -0.00000
      8       5.8901     -0.00000
      9       6.7042     -0.00000
     10       7.4638     -0.00000
     11       7.5995     -0.00000
     12       8.7592      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4202      1.00000
      3      -5.4446      1.00000
      4      -2.5148      1.00000
      5       0.6791      1.00000
      6       4.0078     -0.00000
      7       4.9052     -0.00000
      8       5.8901     -0.00000
      9       6.7042     -0.00000
     10       7.4638     -0.00000
     11       7.5995     -0.00000
     12       8.7592      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4202      1.00000
      3      -5.4446      1.00000
      4      -2.5148      1.00000
      5       0.6791      1.00000
      6       4.0078     -0.00000
      7       4.9052     -0.00000
      8       5.8901     -0.00000
      9       6.7042     -0.00000
     10       7.4638     -0.00000
     11       7.5995     -0.00000
     12       8.7592      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8346      1.00000
      2      -7.4202      1.00000
      3      -5.4446      1.00000
      4      -2.5148      1.00000
      5       0.6791      1.00000
      6       4.0078     -0.00000
      7       4.9052     -0.00000
      8       5.8901     -0.00000
      9       6.7042     -0.00000
     10       7.4638     -0.00000
     11       7.5995     -0.00000
     12       8.7592      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1811      1.00000
      3      -3.2096      1.00000
      4      -0.4909      1.00000
      5       0.1931      1.00000
      6       1.6380      1.00000
      7       3.0325     -0.00488
      8       3.5768     -0.00000
      9       5.8311     -0.00000
     10       6.4542     -0.00000
     11       6.9475     -0.00000
     12       8.0564     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1811      1.00000
      3      -3.2096      1.00000
      4      -0.4909      1.00000
      5       0.1931      1.00000
      6       1.6380      1.00000
      7       3.0325     -0.00488
      8       3.5768     -0.00000
      9       5.8311     -0.00000
     10       6.4542     -0.00000
     11       6.9475     -0.00000
     12       8.0564     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1811      1.00000
      3      -3.2096      1.00000
      4      -0.4909      1.00000
      5       0.1931      1.00000
      6       1.6380      1.00000
      7       3.0325     -0.00488
      8       3.5768     -0.00000
      9       5.8311     -0.00000
     10       6.4542     -0.00000
     11       6.9475     -0.00000
     12       8.0564     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1811      1.00000
      3      -3.2096      1.00000
      4      -0.4909      1.00000
      5       0.1931      1.00000
      6       1.6380      1.00000
      7       3.0325     -0.00488
      8       3.5768     -0.00000
      9       5.8311     -0.00000
     10       6.4542     -0.00000
     11       6.9475     -0.00000
     12       8.0564     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1811      1.00000
      3      -3.2096      1.00000
      4      -0.4909      1.00000
      5       0.1931      1.00000
      6       1.6380      1.00000
      7       3.0325     -0.00488
      8       3.5768     -0.00000
      9       5.8311     -0.00000
     10       6.4542     -0.00000
     11       6.9475     -0.00000
     12       8.0564     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6071      1.00000
      2      -5.1811      1.00000
      3      -3.2096      1.00000
      4      -0.4909      1.00000
      5       0.1931      1.00000
      6       1.6380      1.00000
      7       3.0325     -0.00488
      8       3.5768     -0.00000
      9       5.8311     -0.00000
     10       6.4542     -0.00000
     11       6.9475     -0.00000
     12       8.0564     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6117      1.00000
      3      -2.2543      1.00000
      4      -2.2146      1.00000
      5      -0.5887      1.00000
      6       0.2940      1.00000
      7       2.6766      0.21313
      8       3.0153     -0.00661
      9       5.3539     -0.00000
     10       5.9471     -0.00000
     11       6.3127     -0.00000
     12       7.5701     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6117      1.00000
      3      -2.2543      1.00000
      4      -2.2146      1.00000
      5      -0.5887      1.00000
      6       0.2940      1.00000
      7       2.6766      0.21313
      8       3.0153     -0.00661
      9       5.3539     -0.00000
     10       5.9471     -0.00000
     11       6.3127     -0.00000
     12       7.5701     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6117      1.00000
      3      -2.2543      1.00000
      4      -2.2146      1.00000
      5      -0.5887      1.00000
      6       0.2940      1.00000
      7       2.6766      0.21313
      8       3.0153     -0.00661
      9       5.3539     -0.00000
     10       5.9471     -0.00000
     11       6.3127     -0.00000
     12       7.5701     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9794      1.00000
      2      -5.5548      1.00000
      3      -3.5798      1.00000
      4      -0.6885      1.00000
      5       2.1131      1.00142
      6       2.9874     -0.01033
      7       3.3354     -0.00000
      8       4.4178     -0.00000
      9       4.4503     -0.00000
     10       5.8805     -0.00000
     11       6.6095     -0.00000
     12       6.7179     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9794      1.00000
      2      -5.5548      1.00000
      3      -3.5798      1.00000
      4      -0.6885      1.00000
      5       2.1131      1.00142
      6       2.9874     -0.01033
      7       3.3354     -0.00000
      8       4.4178     -0.00000
      9       4.4503     -0.00000
     10       5.8805     -0.00000
     11       6.6095     -0.00000
     12       6.7179     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9794      1.00000
      2      -5.5548      1.00000
      3      -3.5798      1.00000
      4      -0.6885      1.00000
      5       2.1131      1.00142
      6       2.9874     -0.01033
      7       3.3354     -0.00000
      8       4.4178     -0.00000
      9       4.4503     -0.00000
     10       5.8805     -0.00000
     11       6.6095     -0.00000
     12       6.7179     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3760      1.00000
      2      -2.9501      1.00000
      3      -1.0665      1.00000
      4      -1.0616      1.00000
      5       0.3479      1.00000
      6       1.7434      1.00000
      7       2.2316      1.01222
      8       2.5926      0.54717
      9       3.8975     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9587     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3760      1.00000
      2      -2.9501      1.00000
      3      -1.0665      1.00000
      4      -1.0616      1.00000
      5       0.3479      1.00000
      6       1.7434      1.00000
      7       2.2316      1.01222
      8       2.5926      0.54717
      9       3.8975     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9587     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3760      1.00000
      2      -2.9501      1.00000
      3      -1.0665      1.00000
      4      -1.0616      1.00000
      5       0.3479      1.00000
      6       1.7434      1.00000
      7       2.2316      1.01222
      8       2.5926      0.54717
      9       3.8975     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9587     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3760      1.00000
      2      -2.9501      1.00000
      3      -1.0665      1.00000
      4      -1.0616      1.00000
      5       0.3479      1.00000
      6       1.7434      1.00000
      7       2.2316      1.01222
      8       2.5926      0.54717
      9       3.8975     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9587     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3760      1.00000
      2      -2.9501      1.00000
      3      -1.0665      1.00000
      4      -1.0616      1.00000
      5       0.3479      1.00000
      6       1.7434      1.00000
      7       2.2316      1.01222
      8       2.5926      0.54717
      9       3.8975     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9587     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3760      1.00000
      2      -2.9501      1.00000
      3      -1.0665      1.00000
      4      -1.0616      1.00000
      5       0.3479      1.00000
      6       1.7434      1.00000
      7       2.2316      1.01222
      8       2.5926      0.54718
      9       3.8975     -0.00000
     10       5.1585     -0.00000
     11       5.4096     -0.00000
     12       5.9587     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4874      1.00000
      2      -1.3898      1.00000
      3      -1.3892      1.00000
      4      -0.1071      1.00000
      5      -0.0977      1.00000
      6      -0.0242      1.00000
      7       1.6165      1.00000
      8       1.6180      1.00000
      9       3.1123     -0.00095
     10       4.9207     -0.00000
     11       5.3101     -0.00000
     12       5.3143     -0.00000
 Fermi energy:         2.6032763488

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4272      1.00000
      2     -10.0275      1.00000
      3      -8.0692      1.00000
      4      -5.1835      1.00000
      5      -1.9117      1.00000
      6       2.0571      1.00038
      7       4.5269     -0.00000
      8       6.5214     -0.00000
      9       6.7364     -0.00000
     10      10.8531      0.00000
     11      10.8815      0.00000
     12      15.4942      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0573      1.00000
      2      -9.6556      1.00000
      3      -7.6944      1.00000
      4      -4.7991      1.00000
      5      -1.5333      1.00000
      6       2.4318      1.00365
      7       4.8438     -0.00000
      8       6.8288     -0.00000
      9       7.0356     -0.00000
     10      10.9057      0.00000
     11      11.1415      0.00000
     12      11.5543      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0573      1.00000
      2      -9.6556      1.00000
      3      -7.6944      1.00000
      4      -4.7991      1.00000
      5      -1.5333      1.00000
      6       2.4318      1.00365
      7       4.8438     -0.00000
      8       6.8288     -0.00000
      9       7.0356     -0.00000
     10      10.9057      0.00000
     11      11.1415      0.00000
     12      11.5543      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0573      1.00000
      2      -9.6556      1.00000
      3      -7.6944      1.00000
      4      -4.7991      1.00000
      5      -1.5333      1.00000
      6       2.4318      1.00365
      7       4.8438     -0.00000
      8       6.8288     -0.00000
      9       7.0356     -0.00000
     10      10.9057      0.00000
     11      11.1415      0.00000
     12      11.5543      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9472      1.00000
      2      -8.5393      1.00000
      3      -6.5702      1.00000
      4      -3.6518      1.00000
      5      -0.4108      1.00000
      6       3.4600     -0.00000
      7       5.6856     -0.00000
      8       6.5898     -0.00000
      9       7.7336     -0.00000
     10       7.8822     -0.00000
     11       8.1201      0.00000
     12       9.5407      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9472      1.00000
      2      -8.5393      1.00000
      3      -6.5702      1.00000
      4      -3.6518      1.00000
      5      -0.4108      1.00000
      6       3.4600     -0.00000
      7       5.6856     -0.00000
      8       6.5898     -0.00000
      9       7.7336     -0.00000
     10       7.8822     -0.00000
     11       8.1201      0.00000
     12       9.5407      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9472      1.00000
      2      -8.5393      1.00000
      3      -6.5702      1.00000
      4      -3.6518      1.00000
      5      -0.4108      1.00000
      6       3.4600     -0.00000
      7       5.6856     -0.00000
      8       6.5898     -0.00000
      9       7.7336     -0.00000
     10       7.8822     -0.00000
     11       8.1201      0.00000
     12       9.5407      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0944      1.00000
      2      -6.6755      1.00000
      3      -4.6976      1.00000
      4      -1.7769      1.00000
      5       1.2040      1.00000
      6       2.1374      1.00238
      7       3.4566     -0.00000
      8       5.2135     -0.00000
      9       5.4131     -0.00000
     10       7.4031     -0.00000
     11       7.9025     -0.00000
     12       9.2769      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0944      1.00000
      2      -6.6755      1.00000
      3      -4.6976      1.00000
      4      -1.7769      1.00000
      5       1.2040      1.00000
      6       2.1374      1.00238
      7       3.4566     -0.00000
      8       5.2135     -0.00000
      9       5.4131     -0.00000
     10       7.4031     -0.00000
     11       7.9025     -0.00000
     12       9.2770      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0944      1.00000
      2      -6.6755      1.00000
      3      -4.6976      1.00000
      4      -1.7769      1.00000
      5       1.2040      1.00000
      6       2.1374      1.00238
      7       3.4566     -0.00000
      8       5.2135     -0.00000
      9       5.4131     -0.00000
     10       7.4031     -0.00000
     11       7.9025     -0.00000
     12       9.2774      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4921      1.00000
      2      -4.0656      1.00000
      3      -2.1710      1.00000
      4      -2.1400      1.00000
      5      -0.7362      1.00000
      6       0.8993      1.00000
      7       1.6272      1.00000
      8       4.0378     -0.00000
      9       4.2859     -0.00000
     10       7.0575     -0.00000
     11       7.5500     -0.00000
     12       9.7231      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4921      1.00000
      2      -4.0656      1.00000
      3      -2.1710      1.00000
      4      -2.1400      1.00000
      5      -0.7362      1.00000
      6       0.8993      1.00000
      7       1.6272      1.00000
      8       4.0378     -0.00000
      9       4.2859     -0.00000
     10       7.0575     -0.00000
     11       7.5500     -0.00000
     12       9.7231      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4921      1.00000
      2      -4.0656      1.00000
      3      -2.1710      1.00000
      4      -2.1400      1.00000
      5      -0.7362      1.00000
      6       0.8993      1.00000
      7       1.6272      1.00000
      8       4.0378     -0.00000
      9       4.2859     -0.00000
     10       7.0575     -0.00000
     11       7.5500     -0.00000
     12       9.7231      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3173      1.00000
      2      -8.9116      1.00000
      3      -6.9450      1.00000
      4      -4.0334      1.00000
      5      -0.7823      1.00000
      6       3.1400     -0.00049
      7       5.4572     -0.00000
      8       7.3972     -0.00000
      9       7.5582     -0.00000
     10       9.2522      0.00000
     11       9.2572      0.00000
     12      10.2613      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3173      1.00000
      2      -8.9116      1.00000
      3      -6.9450      1.00000
      4      -4.0334      1.00000
      5      -0.7823      1.00000
      6       3.1400     -0.00049
      7       5.4572     -0.00000
      8       7.3972     -0.00000
      9       7.5582     -0.00000
     10       9.2522      0.00000
     11       9.2572      0.00000
     12      10.2618      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3173      1.00000
      2      -8.9116      1.00000
      3      -6.9450      1.00000
      4      -4.0334      1.00000
      5      -0.7823      1.00000
      6       3.1400     -0.00049
      7       5.4572     -0.00000
      8       7.3972     -0.00000
      9       7.5582     -0.00000
     10       9.2522      0.00000
     11       9.2572      0.00000
     12      10.2597      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8362      1.00000
      2      -7.4218      1.00000
      3      -5.4467      1.00000
      4      -2.5174      1.00000
      5       0.6774      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8889     -0.00000
      9       6.7035     -0.00000
     10       7.4624     -0.00000
     11       7.5978     -0.00000
     12       8.7581      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8362      1.00000
      2      -7.4218      1.00000
      3      -5.4467      1.00000
      4      -2.5174      1.00000
      5       0.6774      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8889     -0.00000
      9       6.7035     -0.00000
     10       7.4624     -0.00000
     11       7.5978     -0.00000
     12       8.7581      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8362      1.00000
      2      -7.4218      1.00000
      3      -5.4467      1.00000
      4      -2.5174      1.00000
      5       0.6774      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8889     -0.00000
      9       6.7035     -0.00000
     10       7.4624     -0.00000
     11       7.5978     -0.00000
     12       8.7581      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8362      1.00000
      2      -7.4218      1.00000
      3      -5.4467      1.00000
      4      -2.5174      1.00000
      5       0.6774      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8889     -0.00000
      9       6.7035     -0.00000
     10       7.4624     -0.00000
     11       7.5978     -0.00000
     12       8.7581      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8362      1.00000
      2      -7.4218      1.00000
      3      -5.4467      1.00000
      4      -2.5174      1.00000
      5       0.6774      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8889     -0.00000
      9       6.7035     -0.00000
     10       7.4624     -0.00000
     11       7.5978     -0.00000
     12       8.7581      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8362      1.00000
      2      -7.4218      1.00000
      3      -5.4467      1.00000
      4      -2.5174      1.00000
      5       0.6774      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8889     -0.00000
      9       6.7035     -0.00000
     10       7.4624     -0.00000
     11       7.5978     -0.00000
     12       8.7581      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6088      1.00000
      2      -5.1828      1.00000
      3      -3.2119      1.00000
      4      -0.4935      1.00000
      5       0.1909      1.00000
      6       1.6366      1.00000
      7       3.0304     -0.00505
      8       3.5745     -0.00000
      9       5.8293     -0.00000
     10       6.4522     -0.00000
     11       6.9457     -0.00000
     12       8.0552     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6088      1.00000
      2      -5.1828      1.00000
      3      -3.2119      1.00000
      4      -0.4935      1.00000
      5       0.1909      1.00000
      6       1.6366      1.00000
      7       3.0304     -0.00505
      8       3.5745     -0.00000
      9       5.8293     -0.00000
     10       6.4522     -0.00000
     11       6.9457     -0.00000
     12       8.0552     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6088      1.00000
      2      -5.1828      1.00000
      3      -3.2119      1.00000
      4      -0.4935      1.00000
      5       0.1909      1.00000
      6       1.6366      1.00000
      7       3.0304     -0.00505
      8       3.5745     -0.00000
      9       5.8293     -0.00000
     10       6.4522     -0.00000
     11       6.9457     -0.00000
     12       8.0552     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6088      1.00000
      2      -5.1828      1.00000
      3      -3.2119      1.00000
      4      -0.4935      1.00000
      5       0.1909      1.00000
      6       1.6366      1.00000
      7       3.0304     -0.00505
      8       3.5745     -0.00000
      9       5.8293     -0.00000
     10       6.4522     -0.00000
     11       6.9457     -0.00000
     12       8.0552     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6088      1.00000
      2      -5.1828      1.00000
      3      -3.2119      1.00000
      4      -0.4935      1.00000
      5       0.1909      1.00000
      6       1.6366      1.00000
      7       3.0304     -0.00505
      8       3.5745     -0.00000
      9       5.8293     -0.00000
     10       6.4522     -0.00000
     11       6.9457     -0.00000
     12       8.0552     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6088      1.00000
      2      -5.1828      1.00000
      3      -3.2119      1.00000
      4      -0.4935      1.00000
      5       0.1909      1.00000
      6       1.6366      1.00000
      7       3.0304     -0.00505
      8       3.5745     -0.00000
      9       5.8293     -0.00000
     10       6.4522     -0.00000
     11       6.9457     -0.00000
     12       8.0552     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6532      1.00000
      2      -3.6132      1.00000
      3      -2.2568      1.00000
      4      -2.2159      1.00000
      5      -0.5905      1.00000
      6       0.2914      1.00000
      7       2.6717      0.22882
      8       3.0138     -0.00676
      9       5.3513     -0.00000
     10       5.9462     -0.00000
     11       6.3112     -0.00000
     12       7.5685     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6532      1.00000
      2      -3.6132      1.00000
      3      -2.2568      1.00000
      4      -2.2159      1.00000
      5      -0.5905      1.00000
      6       0.2914      1.00000
      7       2.6717      0.22882
      8       3.0138     -0.00676
      9       5.3513     -0.00000
     10       5.9462     -0.00000
     11       6.3112     -0.00000
     12       7.5685     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6532      1.00000
      2      -3.6132      1.00000
      3      -2.2568      1.00000
      4      -2.2159      1.00000
      5      -0.5905      1.00000
      6       0.2914      1.00000
      7       2.6717      0.22882
      8       3.0138     -0.00676
      9       5.3513     -0.00000
     10       5.9462     -0.00000
     11       6.3112     -0.00000
     12       7.5685     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9812      1.00000
      2      -5.5565      1.00000
      3      -3.5821      1.00000
      4      -0.6914      1.00000
      5       2.1109      1.00136
      6       2.9858     -0.01056
      7       3.3339     -0.00000
      8       4.4156     -0.00000
      9       4.4489     -0.00000
     10       5.8786     -0.00000
     11       6.6080     -0.00000
     12       6.7161     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9812      1.00000
      2      -5.5565      1.00000
      3      -3.5821      1.00000
      4      -0.6914      1.00000
      5       2.1109      1.00136
      6       2.9858     -0.01056
      7       3.3339     -0.00000
      8       4.4156     -0.00000
      9       4.4489     -0.00000
     10       5.8786     -0.00000
     11       6.6080     -0.00000
     12       6.7161     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9812      1.00000
      2      -5.5565      1.00000
      3      -3.5821      1.00000
      4      -0.6914      1.00000
      5       2.1109      1.00136
      6       2.9858     -0.01056
      7       3.3339     -0.00000
      8       4.4156     -0.00000
      9       4.4489     -0.00000
     10       5.8786     -0.00000
     11       6.6080     -0.00000
     12       6.7161     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -2.9519      1.00000
      3      -1.0689      1.00000
      4      -1.0638      1.00000
      5       0.3457      1.00000
      6       1.7415      1.00000
      7       2.2298      1.01193
      8       2.5888      0.56204
      9       3.8959     -0.00000
     10       5.1564     -0.00000
     11       5.4078     -0.00000
     12       5.9559     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -2.9519      1.00000
      3      -1.0689      1.00000
      4      -1.0638      1.00000
      5       0.3457      1.00000
      6       1.7415      1.00000
      7       2.2298      1.01193
      8       2.5888      0.56205
      9       3.8959     -0.00000
     10       5.1564     -0.00000
     11       5.4078     -0.00000
     12       5.9559     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -2.9519      1.00000
      3      -1.0689      1.00000
      4      -1.0638      1.00000
      5       0.3457      1.00000
      6       1.7415      1.00000
      7       2.2298      1.01193
      8       2.5888      0.56204
      9       3.8959     -0.00000
     10       5.1564     -0.00000
     11       5.4078     -0.00000
     12       5.9559     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -2.9519      1.00000
      3      -1.0689      1.00000
      4      -1.0638      1.00000
      5       0.3457      1.00000
      6       1.7415      1.00000
      7       2.2298      1.01193
      8       2.5888      0.56204
      9       3.8959     -0.00000
     10       5.1564     -0.00000
     11       5.4078     -0.00000
     12       5.9559     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -2.9519      1.00000
      3      -1.0689      1.00000
      4      -1.0638      1.00000
      5       0.3457      1.00000
      6       1.7415      1.00000
      7       2.2298      1.01193
      8       2.5888      0.56204
      9       3.8959     -0.00000
     10       5.1564     -0.00000
     11       5.4078     -0.00000
     12       5.9559     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3779      1.00000
      2      -2.9519      1.00000
      3      -1.0689      1.00000
      4      -1.0638      1.00000
      5       0.3457      1.00000
      6       1.7415      1.00000
      7       2.2298      1.01193
      8       2.5888      0.56205
      9       3.8959     -0.00000
     10       5.1564     -0.00000
     11       5.4078     -0.00000
     12       5.9559     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4899      1.00000
      2      -1.3915      1.00000
      3      -1.3910      1.00000
      4      -0.1090      1.00000
      5      -0.0997      1.00000
      6      -0.0276      1.00000
      7       1.6149      1.00000
      8       1.6165      1.00000
      9       3.1094     -0.00101
     10       4.9161     -0.00000
     11       5.3080     -0.00000
     12       5.3122     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.509 -61.699   0.000   0.022  -0.000  -0.000  -0.039   0.000
-61.699  32.957  -0.000  -0.020   0.000   0.000   0.022  -0.000
  0.000  -0.000   2.126   0.000  -0.000  -0.329  -0.000   0.000
  0.022  -0.020   0.000   1.662   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.126   0.000  -0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.039   0.022  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.049   0.026   0.000   0.005  -0.000  -0.000  -0.001   0.000
  0.026  -0.014  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.005  -0.002   0.000  -0.001   0.000  -0.000   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
 -0.001   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


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time     79.9117: real time     80.4729
    FORNL :  cpu time      0.3284: real time      0.3331
    FORCOR:  cpu time      1.8777: real time      1.8886
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.361E-06 -.155E-07 0.157E+03   0.402E-13 0.255E-13 -.156E+03   0.543E-06 -.625E-07 -.136E+01
   0.974E-06 0.629E-06 0.540E+02   -.149E-12 -.864E-13 -.536E+02   -.210E-05 -.542E-06 -.315E+00
   0.143E-05 0.297E-06 -.538E+02   0.159E-12 0.927E-13 0.535E+02   -.225E-05 -.473E-06 0.298E+00
   0.116E-05 -.540E-06 -.157E+03   -.496E-13 -.269E-13 0.156E+03   -.150E-05 0.689E-06 0.141E+01
 -----------------------------------------------------------------------------------------------
   0.176E-05 -.661E-06 -.390E-02   0.721E-15 0.484E-14 0.000E+00   -.529E-05 -.389E-06 0.337E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000000      0.015791
      1.42873      0.82488      2.34896        -0.000001     -0.000000      0.008079
      2.85746      1.64976      4.61494        -0.000000     -0.000000     -0.013835
      0.00000      0.00000      6.95727        -0.000000     -0.000000     -0.010035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000001      0.032204


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88514898 eV

  energy  without entropy=      -10.87880173  energy(sigma->0) =      -10.88303323
 
 d Force = 0.1142586E-04[ 0.134E-04, 0.940E-05]  d Energy = 0.1919625E-04-0.777E-05
 d Force =-0.1259697E+00[-0.126E+00,-0.126E+00]  d Ewald  =-0.1259697E+00 0.111E-09


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


    POTLOK:  cpu time      1.8816: real time      1.8925


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.172E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7471
 eigenvalue spectrum of G is  1.9277  3.5664


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


    WAVPRE:  cpu time      0.0053: real time      0.0563
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0331: real time      0.0333
    POTLOK:  cpu time      1.8801: real time      1.8914
    EDDIAG:  cpu time     97.2366: real time     98.0494
    CHARGE:  cpu time      0.1317: real time      0.1330
 writing wavefunctions
     LOOP+:  cpu time    778.1476: real time    784.6230


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6497
    SETDIJ:  cpu time      1.2370: real time      1.2426
    TRIAL :  cpu time     97.5327: real time     98.3479
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.5517: real time    100.3800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1825780E-03  (-0.5750709E-03)
 number of electron      12.0000000 magnetization      -0.0036320
 augmentation part       -0.0002826 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.82984387
  -Hartree energ DENC   =      -518.86921568
  -exchange      EXHF   =        26.54951719
  -V(xc)+E(xc)   XCENC  =       -66.86836834
  PAW double counting   =     80456.94240689   -80376.17805550
  entropy T*S    EENTRO =        -0.00636227
  eigenvalues    EBANDS =       -35.19415559
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88495815 eV

  energy without entropy =      -10.87859588  energy(sigma->0) =      -10.88283739
  exchange ACFDT corr.  =        -0.00756168  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6489
    SETDIJ:  cpu time      1.2376: real time      1.2431
    TRIAL :  cpu time     97.6881: real time     98.5052
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.7035: real time    100.5334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1106576E-03  (-0.7484166E-04)
 number of electron      12.0000000 magnetization      -0.0036633
 augmentation part       -0.0002827 magnetization       0.0000100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.82984387
  -Hartree energ DENC   =      -518.98817459
  -exchange      EXHF   =        26.55023427
  -V(xc)+E(xc)   XCENC  =       -66.86812298
  PAW double counting   =     80459.20137414   -80378.43705350
  entropy T*S    EENTRO =        -0.00636089
  eigenvalues    EBANDS =       -35.07624090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88506881 eV

  energy without entropy =      -10.87870792  energy(sigma->0) =      -10.88294851
  exchange ACFDT corr.  =        -0.00755614  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6420: real time      0.6475
    SETDIJ:  cpu time      1.2380: real time      1.2434
    TRIAL :  cpu time     97.6775: real time     98.4927
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.6922: real time    100.5196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5544693E-04  (-0.1168956E-03)
 number of electron      12.0000000 magnetization      -0.0037021
 augmentation part       -0.0002819 magnetization       0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.82984387
  -Hartree energ DENC   =      -519.07018850
  -exchange      EXHF   =        26.55078421
  -V(xc)+E(xc)   XCENC  =       -66.86793051
  PAW double counting   =     80460.45198977   -80379.68767339
  entropy T*S    EENTRO =        -0.00636238
  eigenvalues    EBANDS =       -34.99502197
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88512425 eV

  energy without entropy =      -10.87876187  energy(sigma->0) =      -10.88300346
  exchange ACFDT corr.  =        -0.00755105  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6482
    SETDIJ:  cpu time      1.2283: real time      1.2336
    TRIAL :  cpu time     97.4253: real time     98.2364
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.4305: real time    100.2542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6661081E-05  (-0.4659648E-04)
 number of electron      12.0000000 magnetization      -0.0037453
 augmentation part       -0.0002804 magnetization       0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.82984387
  -Hartree energ DENC   =      -519.06726249
  -exchange      EXHF   =        26.55086087
  -V(xc)+E(xc)   XCENC  =       -66.86789794
  PAW double counting   =     80460.16987377   -80379.40554712
  entropy T*S    EENTRO =        -0.00636559
  eigenvalues    EBANDS =       -34.99807265
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88513091 eV

  energy without entropy =      -10.87876533  energy(sigma->0) =      -10.88300905
  exchange ACFDT corr.  =        -0.00755118  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2357: real time      1.2413
    TRIAL :  cpu time     97.5291: real time     98.3379
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time     99.5430: real time    100.3646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3169078E-04  (-0.2149770E-04)
 number of electron      12.0000000 magnetization      -0.0037906
 augmentation part       -0.0002792 magnetization       0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.82984387
  -Hartree energ DENC   =      -519.02491925
  -exchange      EXHF   =        26.55068019
  -V(xc)+E(xc)   XCENC  =       -66.86795577
  PAW double counting   =     80459.51550992   -80378.75118726
  entropy T*S    EENTRO =        -0.00636744
  eigenvalues    EBANDS =       -35.04020187
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88516260 eV

  energy without entropy =      -10.87879517  energy(sigma->0) =      -10.88304013
  exchange ACFDT corr.  =        -0.00755499  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2377: real time      1.2432
    TRIAL :  cpu time     97.5415: real time     98.3387
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.5561: real time    100.3656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3402340E-05  (-0.1885895E-04)
 number of electron      12.0000000 magnetization      -0.0038368
 augmentation part       -0.0002784 magnetization       0.0000106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.82984387
  -Hartree energ DENC   =      -519.00029718
  -exchange      EXHF   =        26.55055070
  -V(xc)+E(xc)   XCENC  =       -66.86799739
  PAW double counting   =     80459.08064003   -80378.31630574
  entropy T*S    EENTRO =        -0.00636709
  eigenvalues    EBANDS =       -35.06465921
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88515920 eV

  energy without entropy =      -10.87879212  energy(sigma->0) =      -10.88303684
  exchange ACFDT corr.  =        -0.00755738  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2375: real time      1.2430
    TRIAL :  cpu time     97.4298: real time     98.2351
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1324: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.4454: real time    100.2631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1164099E-04  (-0.4090096E-05)
 number of electron      12.0000000 magnetization      -0.0038842
 augmentation part       -0.0002779 magnetization       0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.82984387
  -Hartree energ DENC   =      -519.00633927
  -exchange      EXHF   =        26.55055873
  -V(xc)+E(xc)   XCENC  =       -66.86799300
  PAW double counting   =     80458.93737668   -80378.17303906
  entropy T*S    EENTRO =        -0.00636633
  eigenvalues    EBANDS =       -35.05864487
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88517084 eV

  energy without entropy =      -10.87880451  energy(sigma->0) =      -10.88304873
  exchange ACFDT corr.  =        -0.00755659  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2375: real time      1.2429
    TRIAL :  cpu time     97.4632: real time     98.2668
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     97.2293: real time     98.0336
    CHARGE:  cpu time      0.1318: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    196.7070: real time    198.3271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8310308E-06  (-0.6745543E-05)
 number of electron      12.0000000 magnetization      -0.0039327
 augmentation part       -0.0002777 magnetization       0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.82984387
  -Hartree energ DENC   =      -519.02186341
  -exchange      EXHF   =        26.55064145
  -V(xc)+E(xc)   XCENC  =       -66.86797269
  PAW double counting   =     80458.76930068   -80378.00496275
  entropy T*S    EENTRO =        -0.00636636
  eigenvalues    EBANDS =       -35.04319883
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88517001 eV

  energy without entropy =      -10.87880365  energy(sigma->0) =      -10.88304789
  exchange ACFDT corr.  =        -0.00755523  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9559


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4701       2 -70.3711       3 -70.3794       4 -70.4885
 
 
 
 E-fermi :   2.6033     XC(G=0):  -4.7692     alpha+bet : -8.1680

 Fermi energy:         2.6033173694

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4262      1.00000
      2     -10.0268      1.00000
      3      -8.0672      1.00000
      4      -5.1803      1.00000
      5      -1.9098      1.00000
      6       2.0599      1.00041
      7       4.5277     -0.00000
      8       6.5220     -0.00000
      9       6.7373     -0.00000
     10      10.8542      0.00000
     11      10.8818      0.00000
     12      15.4599      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0563      1.00000
      2      -9.6549      1.00000
      3      -7.6923      1.00000
      4      -4.7958      1.00000
      5      -1.5314      1.00000
      6       2.4346      1.00084
      7       4.8446     -0.00000
      8       6.8293     -0.00000
      9       7.0364     -0.00000
     10      10.9064      0.00000
     11      11.1420      0.00000
     12      11.5552      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0563      1.00000
      2      -9.6549      1.00000
      3      -7.6923      1.00000
      4      -4.7958      1.00000
      5      -1.5314      1.00000
      6       2.4346      1.00084
      7       4.8446     -0.00000
      8       6.8293     -0.00000
      9       7.0364     -0.00000
     10      10.9064      0.00000
     11      11.1420      0.00000
     12      11.5552      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0563      1.00000
      2      -9.6549      1.00000
      3      -7.6923      1.00000
      4      -4.7958      1.00000
      5      -1.5314      1.00000
      6       2.4346      1.00084
      7       4.8446     -0.00000
      8       6.8293     -0.00000
      9       7.0364     -0.00000
     10      10.9064      0.00000
     11      11.1420      0.00000
     12      11.5552      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9462      1.00000
      2      -8.5386      1.00000
      3      -6.5680      1.00000
      4      -3.6484      1.00000
      5      -0.4089      1.00000
      6       3.4625     -0.00000
      7       5.6866     -0.00000
      8       6.5903     -0.00000
      9       7.7342     -0.00000
     10       7.8827     -0.00000
     11       8.1208      0.00000
     12       9.5424      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9462      1.00000
      2      -8.5386      1.00000
      3      -6.5680      1.00000
      4      -3.6484      1.00000
      5      -0.4089      1.00000
      6       3.4625     -0.00000
      7       5.6866     -0.00000
      8       6.5903     -0.00000
      9       7.7342     -0.00000
     10       7.8827     -0.00000
     11       8.1208      0.00000
     12       9.5424      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9462      1.00000
      2      -8.5386      1.00000
      3      -6.5680      1.00000
      4      -3.6484      1.00000
      5      -0.4089      1.00000
      6       3.4625     -0.00000
      7       5.6866     -0.00000
      8       6.5903     -0.00000
      9       7.7342     -0.00000
     10       7.8827     -0.00000
     11       8.1208      0.00000
     12       9.5424      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0933      1.00000
      2      -6.6746      1.00000
      3      -4.6953      1.00000
      4      -1.7732      1.00000
      5       1.2059      1.00000
      6       2.1384      1.00242
      7       3.4575     -0.00000
      8       5.2155     -0.00000
      9       5.4156     -0.00000
     10       7.4037     -0.00000
     11       7.9055     -0.00000
     12       9.2821      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0933      1.00000
      2      -6.6746      1.00000
      3      -4.6953      1.00000
      4      -1.7732      1.00000
      5       1.2059      1.00000
      6       2.1384      1.00242
      7       3.4575     -0.00000
      8       5.2155     -0.00000
      9       5.4156     -0.00000
     10       7.4037     -0.00000
     11       7.9055     -0.00000
     12       9.2790      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0933      1.00000
      2      -6.6746      1.00000
      3      -4.6953      1.00000
      4      -1.7732      1.00000
      5       1.2059      1.00000
      6       2.1384      1.00242
      7       3.4575     -0.00000
      8       5.2155     -0.00000
      9       5.4156     -0.00000
     10       7.4037     -0.00000
     11       7.9055     -0.00000
     12       9.3309      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4910      1.00000
      2      -4.0647      1.00000
      3      -2.1697      1.00000
      4      -2.1379      1.00000
      5      -0.7351      1.00000
      6       0.9017      1.00000
      7       1.6314      1.00000
      8       4.0403     -0.00000
      9       4.2891     -0.00000
     10       7.0595     -0.00000
     11       7.5522     -0.00000
     12       9.7239      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4910      1.00000
      2      -4.0647      1.00000
      3      -2.1697      1.00000
      4      -2.1379      1.00000
      5      -0.7351      1.00000
      6       0.9017      1.00000
      7       1.6314      1.00000
      8       4.0403     -0.00000
      9       4.2891     -0.00000
     10       7.0595     -0.00000
     11       7.5522     -0.00000
     12       9.7239      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4910      1.00000
      2      -4.0647      1.00000
      3      -2.1697      1.00000
      4      -2.1379      1.00000
      5      -0.7351      1.00000
      6       0.9017      1.00000
      7       1.6314      1.00000
      8       4.0403     -0.00000
      9       4.2891     -0.00000
     10       7.0595     -0.00000
     11       7.5522     -0.00000
     12       9.7239      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -8.9109      1.00000
      3      -6.9429      1.00000
      4      -4.0301      1.00000
      5      -0.7803      1.00000
      6       3.1425     -0.00047
      7       5.4580     -0.00000
      8       7.3976     -0.00000
      9       7.5590     -0.00000
     10       9.2523      0.00000
     11       9.2586      0.00000
     12      10.2604      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -8.9109      1.00000
      3      -6.9429      1.00000
      4      -4.0301      1.00000
      5      -0.7803      1.00000
      6       3.1425     -0.00047
      7       5.4580     -0.00000
      8       7.3976     -0.00000
      9       7.5590     -0.00000
     10       9.2523      0.00000
     11       9.2586      0.00000
     12      10.2614      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -8.9109      1.00000
      3      -6.9429      1.00000
      4      -4.0301      1.00000
      5      -0.7803      1.00000
      6       3.1425     -0.00047
      7       5.4580     -0.00000
      8       7.3976     -0.00000
      9       7.5590     -0.00000
     10       9.2523      0.00000
     11       9.2586      0.00000
     12      10.2604      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8352      1.00000
      2      -7.4210      1.00000
      3      -5.4444      1.00000
      4      -2.5139      1.00000
      5       0.6794      1.00000
      6       4.0080     -0.00000
      7       4.9054     -0.00000
      8       5.8895     -0.00000
      9       6.7044     -0.00000
     10       7.4634     -0.00000
     11       7.5993     -0.00000
     12       8.7587      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8352      1.00000
      2      -7.4210      1.00000
      3      -5.4444      1.00000
      4      -2.5139      1.00000
      5       0.6794      1.00000
      6       4.0080     -0.00000
      7       4.9054     -0.00000
      8       5.8895     -0.00000
      9       6.7044     -0.00000
     10       7.4634     -0.00000
     11       7.5993     -0.00000
     12       8.7587      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8352      1.00000
      2      -7.4210      1.00000
      3      -5.4444      1.00000
      4      -2.5139      1.00000
      5       0.6794      1.00000
      6       4.0080     -0.00000
      7       4.9054     -0.00000
      8       5.8895     -0.00000
      9       6.7044     -0.00000
     10       7.4634     -0.00000
     11       7.5993     -0.00000
     12       8.7587      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8352      1.00000
      2      -7.4210      1.00000
      3      -5.4444      1.00000
      4      -2.5139      1.00000
      5       0.6794      1.00000
      6       4.0080     -0.00000
      7       4.9054     -0.00000
      8       5.8895     -0.00000
      9       6.7044     -0.00000
     10       7.4634     -0.00000
     11       7.5993     -0.00000
     12       8.7587      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8352      1.00000
      2      -7.4210      1.00000
      3      -5.4444      1.00000
      4      -2.5139      1.00000
      5       0.6794      1.00000
      6       4.0080     -0.00000
      7       4.9054     -0.00000
      8       5.8895     -0.00000
      9       6.7044     -0.00000
     10       7.4634     -0.00000
     11       7.5993     -0.00000
     12       8.7587      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8352      1.00000
      2      -7.4210      1.00000
      3      -5.4444      1.00000
      4      -2.5139      1.00000
      5       0.6794      1.00000
      6       4.0080     -0.00000
      7       4.9054     -0.00000
      8       5.8895     -0.00000
      9       6.7044     -0.00000
     10       7.4634     -0.00000
     11       7.5993     -0.00000
     12       8.7587      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6077      1.00000
      2      -5.1819      1.00000
      3      -3.2095      1.00000
      4      -0.4904      1.00000
      5       0.1928      1.00000
      6       1.6374      1.00000
      7       3.0327     -0.00486
      8       3.5769     -0.00000
      9       5.8313     -0.00000
     10       6.4548     -0.00000
     11       6.9478     -0.00000
     12       8.0561     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6077      1.00000
      2      -5.1819      1.00000
      3      -3.2095      1.00000
      4      -0.4904      1.00000
      5       0.1928      1.00000
      6       1.6374      1.00000
      7       3.0327     -0.00486
      8       3.5769     -0.00000
      9       5.8313     -0.00000
     10       6.4548     -0.00000
     11       6.9478     -0.00000
     12       8.0561     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6077      1.00000
      2      -5.1819      1.00000
      3      -3.2095      1.00000
      4      -0.4904      1.00000
      5       0.1928      1.00000
      6       1.6374      1.00000
      7       3.0327     -0.00486
      8       3.5769     -0.00000
      9       5.8313     -0.00000
     10       6.4548     -0.00000
     11       6.9478     -0.00000
     12       8.0561     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6077      1.00000
      2      -5.1819      1.00000
      3      -3.2095      1.00000
      4      -0.4904      1.00000
      5       0.1928      1.00000
      6       1.6374      1.00000
      7       3.0327     -0.00486
      8       3.5769     -0.00000
      9       5.8313     -0.00000
     10       6.4548     -0.00000
     11       6.9478     -0.00000
     12       8.0561     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6077      1.00000
      2      -5.1819      1.00000
      3      -3.2095      1.00000
      4      -0.4904      1.00000
      5       0.1928      1.00000
      6       1.6374      1.00000
      7       3.0327     -0.00486
      8       3.5769     -0.00000
      9       5.8313     -0.00000
     10       6.4548     -0.00000
     11       6.9478     -0.00000
     12       8.0561     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6077      1.00000
      2      -5.1819      1.00000
      3      -3.2095      1.00000
      4      -0.4904      1.00000
      5       0.1928      1.00000
      6       1.6374      1.00000
      7       3.0327     -0.00486
      8       3.5769     -0.00000
      9       5.8313     -0.00000
     10       6.4548     -0.00000
     11       6.9478     -0.00000
     12       8.0561     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6517      1.00000
      2      -3.6123      1.00000
      3      -2.2553      1.00000
      4      -2.2153      1.00000
      5      -0.5887      1.00000
      6       0.2943      1.00000
      7       2.6776      0.20997
      8       3.0162     -0.00651
      9       5.3540     -0.00000
     10       5.9475     -0.00000
     11       6.3124     -0.00000
     12       7.5694     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6517      1.00000
      2      -3.6124      1.00000
      3      -2.2553      1.00000
      4      -2.2153      1.00000
      5      -0.5887      1.00000
      6       0.2943      1.00000
      7       2.6776      0.20998
      8       3.0162     -0.00651
      9       5.3540     -0.00000
     10       5.9475     -0.00000
     11       6.3124     -0.00000
     12       7.5694     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6517      1.00000
      2      -3.6124      1.00000
      3      -2.2553      1.00000
      4      -2.2153      1.00000
      5      -0.5887      1.00000
      6       0.2943      1.00000
      7       2.6776      0.20997
      8       3.0162     -0.00651
      9       5.3540     -0.00000
     10       5.9475     -0.00000
     11       6.3124     -0.00000
     12       7.5694     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9801      1.00000
      2      -5.5556      1.00000
      3      -3.5797      1.00000
      4      -0.6876      1.00000
      5       2.1130      1.00142
      6       2.9868     -0.01043
      7       3.3350     -0.00000
      8       4.4170     -0.00000
      9       4.4497     -0.00000
     10       5.8805     -0.00000
     11       6.6107     -0.00000
     12       6.7181     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9801      1.00000
      2      -5.5556      1.00000
      3      -3.5797      1.00000
      4      -0.6876      1.00000
      5       2.1130      1.00142
      6       2.9868     -0.01043
      7       3.3350     -0.00000
      8       4.4170     -0.00000
      9       4.4497     -0.00000
     10       5.8805     -0.00000
     11       6.6107     -0.00000
     12       6.7181     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9801      1.00000
      2      -5.5556      1.00000
      3      -3.5797      1.00000
      4      -0.6876      1.00000
      5       2.1130      1.00142
      6       2.9868     -0.01043
      7       3.3350     -0.00000
      8       4.4170     -0.00000
      9       4.4497     -0.00000
     10       5.8805     -0.00000
     11       6.6107     -0.00000
     12       6.7181     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3766      1.00000
      2      -2.9509      1.00000
      3      -1.0681      1.00000
      4      -1.0607      1.00000
      5       0.3472      1.00000
      6       1.7437      1.00000
      7       2.2312      1.01216
      8       2.5926      0.54760
      9       3.8972     -0.00000
     10       5.1588     -0.00000
     11       5.4101     -0.00000
     12       5.9591     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3766      1.00000
      2      -2.9509      1.00000
      3      -1.0681      1.00000
      4      -1.0607      1.00000
      5       0.3472      1.00000
      6       1.7437      1.00000
      7       2.2312      1.01216
      8       2.5926      0.54760
      9       3.8972     -0.00000
     10       5.1588     -0.00000
     11       5.4101     -0.00000
     12       5.9591     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3766      1.00000
      2      -2.9509      1.00000
      3      -1.0681      1.00000
      4      -1.0607      1.00000
      5       0.3472      1.00000
      6       1.7437      1.00000
      7       2.2312      1.01216
      8       2.5926      0.54760
      9       3.8972     -0.00000
     10       5.1588     -0.00000
     11       5.4101     -0.00000
     12       5.9591     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3766      1.00000
      2      -2.9509      1.00000
      3      -1.0681      1.00000
      4      -1.0607      1.00000
      5       0.3472      1.00000
      6       1.7437      1.00000
      7       2.2312      1.01216
      8       2.5926      0.54760
      9       3.8972     -0.00000
     10       5.1588     -0.00000
     11       5.4101     -0.00000
     12       5.9591     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3766      1.00000
      2      -2.9509      1.00000
      3      -1.0681      1.00000
      4      -1.0607      1.00000
      5       0.3472      1.00000
      6       1.7437      1.00000
      7       2.2312      1.01216
      8       2.5926      0.54760
      9       3.8972     -0.00000
     10       5.1588     -0.00000
     11       5.4101     -0.00000
     12       5.9591     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3766      1.00000
      2      -2.9509      1.00000
      3      -1.0681      1.00000
      4      -1.0607      1.00000
      5       0.3472      1.00000
      6       1.7437      1.00000
      7       2.2312      1.01216
      8       2.5926      0.54760
      9       3.8972     -0.00000
     10       5.1588     -0.00000
     11       5.4101     -0.00000
     12       5.9591     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4881      1.00000
      2      -1.3909      1.00000
      3      -1.3893      1.00000
      4      -0.1110      1.00000
      5      -0.0956      1.00000
      6      -0.0249      1.00000
      7       1.6124      1.00000
      8       1.6219      1.00000
      9       3.1126     -0.00095
     10       4.9216     -0.00000
     11       5.3127     -0.00000
     12       5.3135     -0.00000
 Fermi energy:         2.6033173694

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4280      1.00000
      2     -10.0285      1.00000
      3      -8.0694      1.00000
      4      -5.1830      1.00000
      5      -1.9115      1.00000
      6       2.0583      1.00040
      7       4.5271     -0.00000
      8       6.5215     -0.00000
      9       6.7365     -0.00000
     10      10.8535      0.00000
     11      10.8811      0.00000
     12      15.4937      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0581      1.00000
      2      -9.6566      1.00000
      3      -7.6946      1.00000
      4      -4.7986      1.00000
      5      -1.5331      1.00000
      6       2.4330      1.00242
      7       4.8440     -0.00000
      8       6.8289     -0.00000
      9       7.0356     -0.00000
     10      10.9055      0.00000
     11      11.1413      0.00000
     12      11.5540      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0581      1.00000
      2      -9.6566      1.00000
      3      -7.6946      1.00000
      4      -4.7986      1.00000
      5      -1.5331      1.00000
      6       2.4330      1.00242
      7       4.8440     -0.00000
      8       6.8289     -0.00000
      9       7.0356     -0.00000
     10      10.9055      0.00000
     11      11.1413      0.00000
     12      11.5540      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0581      1.00000
      2      -9.6566      1.00000
      3      -7.6946      1.00000
      4      -4.7986      1.00000
      5      -1.5331      1.00000
      6       2.4330      1.00242
      7       4.8440     -0.00000
      8       6.8289     -0.00000
      9       7.0356     -0.00000
     10      10.9055      0.00000
     11      11.1413      0.00000
     12      11.5540      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9481      1.00000
      2      -8.5403      1.00000
      3      -6.5704      1.00000
      4      -3.6513      1.00000
      5      -0.4107      1.00000
      6       3.4610     -0.00000
      7       5.6856     -0.00000
      8       6.5892     -0.00000
      9       7.7333     -0.00000
     10       7.8817     -0.00000
     11       8.1201      0.00000
     12       9.5405      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9481      1.00000
      2      -8.5403      1.00000
      3      -6.5704      1.00000
      4      -3.6513      1.00000
      5      -0.4107      1.00000
      6       3.4610     -0.00000
      7       5.6856     -0.00000
      8       6.5891     -0.00000
      9       7.7333     -0.00000
     10       7.8817     -0.00000
     11       8.1201      0.00000
     12       9.5405      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9481      1.00000
      2      -8.5403      1.00000
      3      -6.5704      1.00000
      4      -3.6513      1.00000
      5      -0.4107      1.00000
      6       3.4610     -0.00000
      7       5.6856     -0.00000
      8       6.5891     -0.00000
      9       7.7333     -0.00000
     10       7.8817     -0.00000
     11       8.1201      0.00000
     12       9.5405      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0953      1.00000
      2      -6.6765      1.00000
      3      -4.6979      1.00000
      4      -1.7765      1.00000
      5       1.2037      1.00000
      6       2.1369      1.00235
      7       3.4556     -0.00000
      8       5.2134     -0.00000
      9       5.4138     -0.00000
     10       7.4032     -0.00000
     11       7.9029     -0.00000
     12       9.2768      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0953      1.00000
      2      -6.6765      1.00000
      3      -4.6979      1.00000
      4      -1.7765      1.00000
      5       1.2037      1.00000
      6       2.1369      1.00235
      7       3.4556     -0.00000
      8       5.2134     -0.00000
      9       5.4138     -0.00000
     10       7.4032     -0.00000
     11       7.9029     -0.00000
     12       9.2768      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0953      1.00000
      2      -6.6765      1.00000
      3      -4.6979      1.00000
      4      -1.7765      1.00000
      5       1.2037      1.00000
      6       2.1369      1.00235
      7       3.4556     -0.00000
      8       5.2134     -0.00000
      9       5.4138     -0.00000
     10       7.4032     -0.00000
     11       7.9029     -0.00000
     12       9.2772      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4930      1.00000
      2      -4.0667      1.00000
      3      -2.1720      1.00000
      4      -2.1403      1.00000
      5      -0.7372      1.00000
      6       0.8995      1.00000
      7       1.6271      1.00000
      8       4.0378     -0.00000
      9       4.2863     -0.00000
     10       7.0577     -0.00000
     11       7.5507     -0.00000
     12       9.7222      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4930      1.00000
      2      -4.0667      1.00000
      3      -2.1720      1.00000
      4      -2.1403      1.00000
      5      -0.7372      1.00000
      6       0.8995      1.00000
      7       1.6271      1.00000
      8       4.0378     -0.00000
      9       4.2863     -0.00000
     10       7.0577     -0.00000
     11       7.5507     -0.00000
     12       9.7222      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4930      1.00000
      2      -4.0667      1.00000
      3      -2.1720      1.00000
      4      -2.1403      1.00000
      5      -0.7372      1.00000
      6       0.8995      1.00000
      7       1.6271      1.00000
      8       4.0378     -0.00000
      9       4.2863     -0.00000
     10       7.0577     -0.00000
     11       7.5507     -0.00000
     12       9.7222      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3182      1.00000
      2      -8.9126      1.00000
      3      -6.9452      1.00000
      4      -4.0329      1.00000
      5      -0.7821      1.00000
      6       3.1410     -0.00048
      7       5.4573     -0.00000
      8       7.3972     -0.00000
      9       7.5580     -0.00000
     10       9.2509      0.00000
     11       9.2572      0.00000
     12      10.2606      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3182      1.00000
      2      -8.9126      1.00000
      3      -6.9452      1.00000
      4      -4.0329      1.00000
      5      -0.7821      1.00000
      6       3.1410     -0.00048
      7       5.4573     -0.00000
      8       7.3972     -0.00000
      9       7.5580     -0.00000
     10       9.2509      0.00000
     11       9.2572      0.00000
     12      10.2614      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3182      1.00000
      2      -8.9126      1.00000
      3      -6.9452      1.00000
      4      -4.0329      1.00000
      5      -0.7821      1.00000
      6       3.1410     -0.00048
      7       5.4573     -0.00000
      8       7.3972     -0.00000
      9       7.5580     -0.00000
     10       9.2509      0.00000
     11       9.2573      0.00000
     12      10.2580      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8371      1.00000
      2      -7.4228      1.00000
      3      -5.4469      1.00000
      4      -2.5170      1.00000
      5       0.6775      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8881     -0.00000
      9       6.7036     -0.00000
     10       7.4618     -0.00000
     11       7.5973     -0.00000
     12       8.7575      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8371      1.00000
      2      -7.4228      1.00000
      3      -5.4469      1.00000
      4      -2.5170      1.00000
      5       0.6775      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8881     -0.00000
      9       6.7036     -0.00000
     10       7.4618     -0.00000
     11       7.5973     -0.00000
     12       8.7575      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8371      1.00000
      2      -7.4228      1.00000
      3      -5.4469      1.00000
      4      -2.5170      1.00000
      5       0.6775      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8881     -0.00000
      9       6.7036     -0.00000
     10       7.4618     -0.00000
     11       7.5973     -0.00000
     12       8.7575      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8371      1.00000
      2      -7.4228      1.00000
      3      -5.4469      1.00000
      4      -2.5170      1.00000
      5       0.6775      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8881     -0.00000
      9       6.7036     -0.00000
     10       7.4618     -0.00000
     11       7.5973     -0.00000
     12       8.7575      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8371      1.00000
      2      -7.4228      1.00000
      3      -5.4469      1.00000
      4      -2.5170      1.00000
      5       0.6775      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8881     -0.00000
      9       6.7036     -0.00000
     10       7.4618     -0.00000
     11       7.5973     -0.00000
     12       8.7575      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8371      1.00000
      2      -7.4228      1.00000
      3      -5.4469      1.00000
      4      -2.5170      1.00000
      5       0.6775      1.00000
      6       4.0066     -0.00000
      7       4.9034     -0.00000
      8       5.8881     -0.00000
      9       6.7036     -0.00000
     10       7.4618     -0.00000
     11       7.5973     -0.00000
     12       8.7575      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.1839      1.00000
      3      -3.2122      1.00000
      4      -0.4935      1.00000
      5       0.1902      1.00000
      6       1.6358      1.00000
      7       3.0302     -0.00507
      8       3.5743     -0.00000
      9       5.8292     -0.00000
     10       6.4524     -0.00000
     11       6.9457     -0.00000
     12       8.0546     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.1839      1.00000
      3      -3.2122      1.00000
      4      -0.4935      1.00000
      5       0.1902      1.00000
      6       1.6358      1.00000
      7       3.0302     -0.00507
      8       3.5743     -0.00000
      9       5.8292     -0.00000
     10       6.4524     -0.00000
     11       6.9457     -0.00000
     12       8.0546     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.1839      1.00000
      3      -3.2122      1.00000
      4      -0.4935      1.00000
      5       0.1902      1.00000
      6       1.6358      1.00000
      7       3.0302     -0.00507
      8       3.5743     -0.00000
      9       5.8292     -0.00000
     10       6.4524     -0.00000
     11       6.9457     -0.00000
     12       8.0546     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.1839      1.00000
      3      -3.2122      1.00000
      4      -0.4935      1.00000
      5       0.1902      1.00000
      6       1.6358      1.00000
      7       3.0302     -0.00507
      8       3.5743     -0.00000
      9       5.8292     -0.00000
     10       6.4524     -0.00000
     11       6.9457     -0.00000
     12       8.0546     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.1839      1.00000
      3      -3.2122      1.00000
      4      -0.4935      1.00000
      5       0.1902      1.00000
      6       1.6358      1.00000
      7       3.0302     -0.00507
      8       3.5743     -0.00000
      9       5.8292     -0.00000
     10       6.4524     -0.00000
     11       6.9457     -0.00000
     12       8.0546     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6097      1.00000
      2      -5.1839      1.00000
      3      -3.2122      1.00000
      4      -0.4935      1.00000
      5       0.1902      1.00000
      6       1.6358      1.00000
      7       3.0302     -0.00507
      8       3.5743     -0.00000
      9       5.8292     -0.00000
     10       6.4524     -0.00000
     11       6.9457     -0.00000
     12       8.0546     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6543      1.00000
      2      -3.6140      1.00000
      3      -2.2582      1.00000
      4      -2.2167      1.00000
      5      -0.5909      1.00000
      6       0.2912      1.00000
      7       2.6718      0.22831
      8       3.0144     -0.00669
      9       5.3509     -0.00000
     10       5.9464     -0.00000
     11       6.3106     -0.00000
     12       7.5675     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6543      1.00000
      2      -3.6140      1.00000
      3      -2.2582      1.00000
      4      -2.2167      1.00000
      5      -0.5909      1.00000
      6       0.2912      1.00000
      7       2.6718      0.22831
      8       3.0144     -0.00669
      9       5.3509     -0.00000
     10       5.9464     -0.00000
     11       6.3106     -0.00000
     12       7.5675     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6543      1.00000
      2      -3.6140      1.00000
      3      -2.2582      1.00000
      4      -2.2167      1.00000
      5      -0.5909      1.00000
      6       0.2912      1.00000
      7       2.6718      0.22831
      8       3.0144     -0.00669
      9       5.3509     -0.00000
     10       5.9464     -0.00000
     11       6.3106     -0.00000
     12       7.5675     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9821      1.00000
      2      -5.5576      1.00000
      3      -3.5824      1.00000
      4      -0.6910      1.00000
      5       2.1105      1.00135
      6       2.9850     -0.01070
      7       3.3334     -0.00000
      8       4.4144     -0.00000
      9       4.4480     -0.00000
     10       5.8783     -0.00000
     11       6.6089     -0.00000
     12       6.7160     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9821      1.00000
      2      -5.5576      1.00000
      3      -3.5824      1.00000
      4      -0.6910      1.00000
      5       2.1105      1.00135
      6       2.9850     -0.01070
      7       3.3333     -0.00000
      8       4.4144     -0.00000
      9       4.4480     -0.00000
     10       5.8783     -0.00000
     11       6.6089     -0.00000
     12       6.7160     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9821      1.00000
      2      -5.5576      1.00000
      3      -3.5824      1.00000
      4      -0.6910      1.00000
      5       2.1105      1.00135
      6       2.9850     -0.01070
      7       3.3334     -0.00000
      8       4.4144     -0.00000
      9       4.4480     -0.00000
     10       5.8783     -0.00000
     11       6.6089     -0.00000
     12       6.7160     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3789      1.00000
      2      -2.9531      1.00000
      3      -1.0707      1.00000
      4      -1.0633      1.00000
      5       0.3447      1.00000
      6       1.7415      1.00000
      7       2.2291      1.01181
      8       2.5882      0.56505
      9       3.8953     -0.00000
     10       5.1563     -0.00000
     11       5.4081     -0.00000
     12       5.9559     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3789      1.00000
      2      -2.9531      1.00000
      3      -1.0707      1.00000
      4      -1.0633      1.00000
      5       0.3447      1.00000
      6       1.7415      1.00000
      7       2.2291      1.01181
      8       2.5881      0.56505
      9       3.8953     -0.00000
     10       5.1563     -0.00000
     11       5.4081     -0.00000
     12       5.9559     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3789      1.00000
      2      -2.9531      1.00000
      3      -1.0707      1.00000
      4      -1.0633      1.00000
      5       0.3447      1.00000
      6       1.7415      1.00000
      7       2.2291      1.01181
      8       2.5882      0.56505
      9       3.8953     -0.00000
     10       5.1563     -0.00000
     11       5.4081     -0.00000
     12       5.9559     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3789      1.00000
      2      -2.9531      1.00000
      3      -1.0707      1.00000
      4      -1.0633      1.00000
      5       0.3447      1.00000
      6       1.7415      1.00000
      7       2.2291      1.01181
      8       2.5882      0.56505
      9       3.8953     -0.00000
     10       5.1563     -0.00000
     11       5.4081     -0.00000
     12       5.9559     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3789      1.00000
      2      -2.9531      1.00000
      3      -1.0707      1.00000
      4      -1.0633      1.00000
      5       0.3447      1.00000
      6       1.7415      1.00000
      7       2.2291      1.01181
      8       2.5881      0.56505
      9       3.8953     -0.00000
     10       5.1563     -0.00000
     11       5.4081     -0.00000
     12       5.9559     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3789      1.00000
      2      -2.9531      1.00000
      3      -1.0707      1.00000
      4      -1.0633      1.00000
      5       0.3447      1.00000
      6       1.7415      1.00000
      7       2.2291      1.01181
      8       2.5881      0.56505
      9       3.8953     -0.00000
     10       5.1563     -0.00000
     11       5.4081     -0.00000
     12       5.9559     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4911      1.00000
      2      -1.3929      1.00000
      3      -1.3914      1.00000
      4      -0.1132      1.00000
      5      -0.0979      1.00000
      6      -0.0289      1.00000
      7       1.6106      1.00000
      8       1.6201      1.00000
      9       3.1093     -0.00102
     10       4.9161     -0.00000
     11       5.3103     -0.00000
     12       5.3111     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.559   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.500 -61.694   0.000   0.023  -0.000  -0.000  -0.039   0.000
-61.694  32.954  -0.000  -0.021   0.000   0.000   0.022  -0.000
  0.000  -0.000   2.127   0.000  -0.000  -0.329  -0.000   0.000
  0.023  -0.021   0.000   1.662   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.127   0.000  -0.000  -0.329
 -0.000   0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.039   0.022  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.057   0.030   0.000   0.005  -0.000  -0.000  -0.001   0.000
  0.030  -0.016  -0.000  -0.003   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.005  -0.003   0.000  -0.001   0.000  -0.000   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
 -0.001   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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     80.0630: real time     80.6412
    FORNL :  cpu time      0.3287: real time      0.3336
    FORCOR:  cpu time      1.8776: real time      1.8886
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.591E-06 -.198E-06 0.157E+03   0.459E-13 0.278E-13 -.156E+03   0.530E-06 0.180E-06 -.136E+01
   0.557E-06 -.619E-08 0.540E+02   -.154E-12 -.888E-13 -.536E+02   -.720E-06 0.188E-06 -.321E+00
   -.299E-06 -.104E-05 -.538E+02   0.156E-12 0.933E-13 0.535E+02   -.938E-07 0.131E-05 0.292E+00
   -.419E-06 -.639E-07 -.158E+03   -.477E-13 -.275E-13 0.156E+03   0.669E-06 -.747E-07 0.140E+01
 -----------------------------------------------------------------------------------------------
   -.194E-05 -.208E-05 -.431E-02   0.721E-15 0.484E-14 -.284E-13   0.385E-06 0.161E-05 0.129E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.019050
      1.42873      0.82488      2.34855        -0.000000     -0.000000      0.006157
      2.85746      1.64976      4.61432        -0.000000      0.000000     -0.018384
      0.00000      0.00000      6.95639        -0.000000     -0.000000     -0.006822
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000      0.009653


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88517001 eV

  energy  without entropy=      -10.87880365  energy(sigma->0) =      -10.88304789
 
 d Force = 0.1460372E-04[ 0.150E-04, 0.142E-04]  d Energy = 0.2103149E-04-0.643E-05
 d Force =-0.1493306E+00[-0.149E+00,-0.149E+00]  d Ewald  =-0.1493306E+00 0.448E-10


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


    POTLOK:  cpu time      1.8798: real time      1.8908


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.204E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0256
 eigenvalue spectrum of G is  1.0256  1.0256


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


    WAVPRE:  cpu time      1.0992: real time      1.1565
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0333: real time      0.0335
    POTLOK:  cpu time      1.8636: real time      1.8749
    EDDIAG:  cpu time     97.4152: real time     98.2301
    CHARGE:  cpu time      0.1325: real time      0.1339
 writing wavefunctions
     LOOP+:  cpu time   1078.7376: real time   1087.7088


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2350: real time      1.2402
    TRIAL :  cpu time     97.3834: real time     98.1828
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1327: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     99.4005: real time    100.2126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3656071E-03  (-0.1390888E-03)
 number of electron      12.0000000 magnetization      -0.0042730
 augmentation part       -0.0002929 magnetization       0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.26621962
  -Hartree energ DENC   =      -518.56764376
  -exchange      EXHF   =        26.54762504
  -V(xc)+E(xc)   XCENC  =       -66.86892444
  PAW double counting   =     80438.48974607   -80357.72512968
  entropy T*S    EENTRO =        -0.00634139
  eigenvalues    EBANDS =       -34.92978688
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88480524 eV

  energy without entropy =      -10.87846385  energy(sigma->0) =      -10.88269144
  exchange ACFDT corr.  =        -0.00757699  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2382: real time      1.2436
    TRIAL :  cpu time     97.4560: real time     98.2616
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.4720: real time    100.2899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1113510E-03  (-0.1220083E-03)
 number of electron      12.0000000 magnetization      -0.0043139
 augmentation part       -0.0002956 magnetization       0.0000119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.26621962
  -Hartree energ DENC   =      -518.49265530
  -exchange      EXHF   =        26.54686510
  -V(xc)+E(xc)   XCENC  =       -66.86918030
  PAW double counting   =     80435.39597679   -80354.63137412
  entropy T*S    EENTRO =        -0.00633673
  eigenvalues    EBANDS =       -35.00386015
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88491659 eV

  energy without entropy =      -10.87857986  energy(sigma->0) =      -10.88280434
  exchange ACFDT corr.  =        -0.00757916  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2382: real time      1.2436
    TRIAL :  cpu time     97.6040: real time     98.4064
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1328: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.6203: real time    100.4350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9486145E-04  (-0.6977305E-04)
 number of electron      12.0000000 magnetization      -0.0043619
 augmentation part       -0.0003002 magnetization       0.0000121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.26621962
  -Hartree energ DENC   =      -518.43517125
  -exchange      EXHF   =        26.54616565
  -V(xc)+E(xc)   XCENC  =       -66.86941631
  PAW double counting   =     80431.62212922   -80350.85750473
  entropy T*S    EENTRO =        -0.00633231
  eigenvalues    EBANDS =       -35.06053009
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88501145 eV

  energy without entropy =      -10.87867914  energy(sigma->0) =      -10.88290068
  exchange ACFDT corr.  =        -0.00757920  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2334: real time      1.2389
    TRIAL :  cpu time     97.5737: real time     98.3736
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1327: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.5849: real time    100.3973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5088854E-04  (-0.3334522E-04)
 number of electron      12.0000000 magnetization      -0.0044145
 augmentation part       -0.0003047 magnetization       0.0000123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.26621962
  -Hartree energ DENC   =      -518.43084195
  -exchange      EXHF   =        26.54592836
  -V(xc)+E(xc)   XCENC  =       -66.86949999
  PAW double counting   =     80428.91949024   -80348.15484186
  entropy T*S    EENTRO =        -0.00632951
  eigenvalues    EBANDS =       -35.06461762
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88506234 eV

  energy without entropy =      -10.87873283  energy(sigma->0) =      -10.88295250
  exchange ACFDT corr.  =        -0.00757692  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2369: real time      1.2425
    TRIAL :  cpu time     97.5337: real time     98.3318
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.5485: real time    100.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2414768E-04  (-0.1434262E-04)
 number of electron      12.0000000 magnetization      -0.0044702
 augmentation part       -0.0003079 magnetization       0.0000125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.26621962
  -Hartree energ DENC   =      -518.45374872
  -exchange      EXHF   =        26.54602612
  -V(xc)+E(xc)   XCENC  =       -66.86947024
  PAW double counting   =     80428.41210249   -80347.64751964
  entropy T*S    EENTRO =        -0.00632812
  eigenvalues    EBANDS =       -35.04179977
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88508649 eV

  energy without entropy =      -10.87875836  energy(sigma->0) =      -10.88297711
  exchange ACFDT corr.  =        -0.00757452  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2381: real time      1.2435
    TRIAL :  cpu time     97.5366: real time     98.3395
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     97.2248: real time     97.9982
    CHARGE:  cpu time      0.1317: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time    196.7766: real time    198.3650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9949174E-05  (-0.6764084E-05)
 number of electron      12.0000000 magnetization      -0.0045282
 augmentation part       -0.0003092 magnetization       0.0000126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.26621962
  -Hartree energ DENC   =      -518.47170752
  -exchange      EXHF   =        26.54629398
  -V(xc)+E(xc)   XCENC  =       -66.86941257
  PAW double counting   =     80429.18966212   -80348.42508720
  entropy T*S    EENTRO =        -0.00632722
  eigenvalues    EBANDS =       -35.02407074
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88509643 eV

  energy without entropy =      -10.87876921  energy(sigma->0) =      -10.88298736
  exchange ACFDT corr.  =        -0.00757313  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9994


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4851       2 -70.3770       3 -70.3719       4 -70.4760
 
 
 
 E-fermi :   2.6039     XC(G=0):  -4.7699     alpha+bet : -8.1680

 Fermi energy:         2.6039283557

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4217      1.00000
      2     -10.0243      1.00000
      3      -8.0668      1.00000
      4      -5.1827      1.00000
      5      -1.9106      1.00000
      6       2.0554      1.00037
      7       4.5256     -0.00000
      8       6.5212     -0.00000
      9       6.7348     -0.00000
     10      10.8522      0.00000
     11      10.8813      0.00000
     12      15.4643      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0518      1.00000
      2      -9.6524      1.00000
      3      -7.6919      1.00000
      4      -4.7981      1.00000
      5      -1.5321      1.00000
      6       2.4302      1.00475
      7       4.8426     -0.00000
      8       6.8286     -0.00000
      9       7.0341     -0.00000
     10      10.9069      0.00000
     11      11.1415      0.00000
     12      11.5571      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0518      1.00000
      2      -9.6524      1.00000
      3      -7.6919      1.00000
      4      -4.7981      1.00000
      5      -1.5321      1.00000
      6       2.4302      1.00475
      7       4.8426     -0.00000
      8       6.8286     -0.00000
      9       7.0341     -0.00000
     10      10.9069      0.00000
     11      11.1415      0.00000
     12      11.5571      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0518      1.00000
      2      -9.6524      1.00000
      3      -7.6919      1.00000
      4      -4.7981      1.00000
      5      -1.5321      1.00000
      6       2.4302      1.00475
      7       4.8426     -0.00000
      8       6.8286     -0.00000
      9       7.0341     -0.00000
     10      10.9069      0.00000
     11      11.1415      0.00000
     12      11.5571      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9417      1.00000
      2      -8.5360      1.00000
      3      -6.5675      1.00000
      4      -3.6506      1.00000
      5      -0.4095      1.00000
      6       3.4588     -0.00000
      7       5.6854     -0.00000
      8       6.5935     -0.00000
      9       7.7344     -0.00000
     10       7.8836     -0.00000
     11       8.1196      0.00000
     12       9.5428      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9417      1.00000
      2      -8.5360      1.00000
      3      -6.5675      1.00000
      4      -3.6506      1.00000
      5      -0.4095      1.00000
      6       3.4588     -0.00000
      7       5.6854     -0.00000
      8       6.5935     -0.00000
      9       7.7344     -0.00000
     10       7.8836     -0.00000
     11       8.1196      0.00000
     12       9.5428      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9417      1.00000
      2      -8.5360      1.00000
      3      -6.5675      1.00000
      4      -3.6506      1.00000
      5      -0.4095      1.00000
      6       3.4588     -0.00000
      7       5.6854     -0.00000
      8       6.5935     -0.00000
      9       7.7344     -0.00000
     10       7.8836     -0.00000
     11       8.1196      0.00000
     12       9.5428      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0887      1.00000
      2      -6.6720      1.00000
      3      -4.6947      1.00000
      4      -1.7754      1.00000
      5       1.2069      1.00000
      6       2.1413      1.00255
      7       3.4600     -0.00000
      8       5.2150     -0.00000
      9       5.4132     -0.00000
     10       7.4020     -0.00000
     11       7.9036     -0.00000
     12       9.2805      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0887      1.00000
      2      -6.6720      1.00000
      3      -4.6947      1.00000
      4      -1.7754      1.00000
      5       1.2069      1.00000
      6       2.1413      1.00255
      7       3.4600     -0.00000
      8       5.2150     -0.00000
      9       5.4132     -0.00000
     10       7.4020     -0.00000
     11       7.9036     -0.00000
     12       9.2781      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0887      1.00000
      2      -6.6720      1.00000
      3      -4.6947      1.00000
      4      -1.7754      1.00000
      5       1.2069      1.00000
      6       2.1413      1.00255
      7       3.4600     -0.00000
      8       5.2150     -0.00000
      9       5.4132     -0.00000
     10       7.4020     -0.00000
     11       7.9036     -0.00000
     12       9.3219      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4862      1.00000
      2      -4.0620      1.00000
      3      -2.1653      1.00000
      4      -2.1366      1.00000
      5      -0.7328      1.00000
      6       0.9003      1.00000
      7       1.6313      1.00000
      8       4.0396     -0.00000
      9       4.2871     -0.00000
     10       7.0586     -0.00000
     11       7.5491     -0.00000
     12       9.7286      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4862      1.00000
      2      -4.0620      1.00000
      3      -2.1653      1.00000
      4      -2.1366      1.00000
      5      -0.7328      1.00000
      6       0.9003      1.00000
      7       1.6313      1.00000
      8       4.0396     -0.00000
      9       4.2871     -0.00000
     10       7.0586     -0.00000
     11       7.5491     -0.00000
     12       9.7286      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4862      1.00000
      2      -4.0620      1.00000
      3      -2.1653      1.00000
      4      -2.1366      1.00000
      5      -0.7328      1.00000
      6       0.9003      1.00000
      7       1.6313      1.00000
      8       4.0396     -0.00000
      9       4.2871     -0.00000
     10       7.0586     -0.00000
     11       7.5491     -0.00000
     12       9.7286      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3118      1.00000
      2      -8.9083      1.00000
      3      -6.9424      1.00000
      4      -4.0323      1.00000
      5      -0.7810      1.00000
      6       3.1386     -0.00051
      7       5.4561     -0.00000
      8       7.3972     -0.00000
      9       7.5575     -0.00000
     10       9.2568      0.00000
     11       9.2615      0.00000
     12      10.2628      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3118      1.00000
      2      -8.9083      1.00000
      3      -6.9424      1.00000
      4      -4.0323      1.00000
      5      -0.7810      1.00000
      6       3.1386     -0.00051
      7       5.4561     -0.00000
      8       7.3972     -0.00000
      9       7.5575     -0.00000
     10       9.2568      0.00000
     11       9.2615      0.00000
     12      10.2632      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3118      1.00000
      2      -8.9083      1.00000
      3      -6.9424      1.00000
      4      -4.0323      1.00000
      5      -0.7810      1.00000
      6       3.1386     -0.00051
      7       5.4561     -0.00000
      8       7.3972     -0.00000
      9       7.5575     -0.00000
     10       9.2568      0.00000
     11       9.2615      0.00000
     12      10.2628      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.4184      1.00000
      3      -5.4439      1.00000
      4      -2.5161      1.00000
      5       0.6789      1.00000
      6       4.0089     -0.00000
      7       4.9058     -0.00000
      8       5.8916     -0.00000
      9       6.7033     -0.00000
     10       7.4657     -0.00000
     11       7.6013     -0.00000
     12       8.7594      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.4184      1.00000
      3      -5.4439      1.00000
      4      -2.5161      1.00000
      5       0.6789      1.00000
      6       4.0089     -0.00000
      7       4.9058     -0.00000
      8       5.8916     -0.00000
      9       6.7033     -0.00000
     10       7.4657     -0.00000
     11       7.6013     -0.00000
     12       8.7594      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.4184      1.00000
      3      -5.4439      1.00000
      4      -2.5161      1.00000
      5       0.6789      1.00000
      6       4.0089     -0.00000
      7       4.9058     -0.00000
      8       5.8916     -0.00000
      9       6.7033     -0.00000
     10       7.4657     -0.00000
     11       7.6013     -0.00000
     12       8.7594      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.4184      1.00000
      3      -5.4439      1.00000
      4      -2.5161      1.00000
      5       0.6789      1.00000
      6       4.0089     -0.00000
      7       4.9058     -0.00000
      8       5.8916     -0.00000
      9       6.7033     -0.00000
     10       7.4657     -0.00000
     11       7.6013     -0.00000
     12       8.7594      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.4184      1.00000
      3      -5.4439      1.00000
      4      -2.5161      1.00000
      5       0.6789      1.00000
      6       4.0089     -0.00000
      7       4.9058     -0.00000
      8       5.8916     -0.00000
      9       6.7033     -0.00000
     10       7.4657     -0.00000
     11       7.6013     -0.00000
     12       8.7594      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.4184      1.00000
      3      -5.4439      1.00000
      4      -2.5161      1.00000
      5       0.6789      1.00000
      6       4.0089     -0.00000
      7       4.9058     -0.00000
      8       5.8916     -0.00000
      9       6.7033     -0.00000
     10       7.4657     -0.00000
     11       7.6013     -0.00000
     12       8.7594      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6030      1.00000
      2      -5.1792      1.00000
      3      -3.2088      1.00000
      4      -0.4906      1.00000
      5       0.1960      1.00000
      6       1.6394      1.00000
      7       3.0325     -0.00488
      8       3.5776     -0.00000
      9       5.8322     -0.00000
     10       6.4535     -0.00000
     11       6.9479     -0.00000
     12       8.0572     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6030      1.00000
      2      -5.1792      1.00000
      3      -3.2088      1.00000
      4      -0.4906      1.00000
      5       0.1960      1.00000
      6       1.6394      1.00000
      7       3.0325     -0.00488
      8       3.5776     -0.00000
      9       5.8322     -0.00000
     10       6.4535     -0.00000
     11       6.9479     -0.00000
     12       8.0572     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6030      1.00000
      2      -5.1792      1.00000
      3      -3.2088      1.00000
      4      -0.4906      1.00000
      5       0.1960      1.00000
      6       1.6394      1.00000
      7       3.0325     -0.00488
      8       3.5776     -0.00000
      9       5.8322     -0.00000
     10       6.4535     -0.00000
     11       6.9479     -0.00000
     12       8.0572     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6030      1.00000
      2      -5.1792      1.00000
      3      -3.2088      1.00000
      4      -0.4906      1.00000
      5       0.1960      1.00000
      6       1.6394      1.00000
      7       3.0325     -0.00488
      8       3.5776     -0.00000
      9       5.8322     -0.00000
     10       6.4535     -0.00000
     11       6.9479     -0.00000
     12       8.0572     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6030      1.00000
      2      -5.1792      1.00000
      3      -3.2088      1.00000
      4      -0.4906      1.00000
      5       0.1960      1.00000
      6       1.6394      1.00000
      7       3.0325     -0.00488
      8       3.5776     -0.00000
      9       5.8322     -0.00000
     10       6.4535     -0.00000
     11       6.9479     -0.00000
     12       8.0572     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6030      1.00000
      2      -5.1792      1.00000
      3      -3.2088      1.00000
      4      -0.4906      1.00000
      5       0.1960      1.00000
      6       1.6394      1.00000
      7       3.0325     -0.00488
      8       3.5776     -0.00000
      9       5.8322     -0.00000
     10       6.4535     -0.00000
     11       6.9479     -0.00000
     12       8.0572     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6469      1.00000
      2      -3.6076      1.00000
      3      -2.2518      1.00000
      4      -2.2129      1.00000
      5      -0.5877      1.00000
      6       0.2944      1.00000
      7       2.6757      0.21581
      8       3.0141     -0.00671
      9       5.3552     -0.00000
     10       5.9465     -0.00000
     11       6.3154     -0.00000
     12       7.5716     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6469      1.00000
      2      -3.6076      1.00000
      3      -2.2518      1.00000
      4      -2.2129      1.00000
      5      -0.5877      1.00000
      6       0.2944      1.00000
      7       2.6757      0.21582
      8       3.0141     -0.00671
      9       5.3552     -0.00000
     10       5.9465     -0.00000
     11       6.3154     -0.00000
     12       7.5716     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6469      1.00000
      2      -3.6076      1.00000
      3      -2.2518      1.00000
      4      -2.2129      1.00000
      5      -0.5877      1.00000
      6       0.2944      1.00000
      7       2.6757      0.21581
      8       3.0141     -0.00671
      9       5.3552     -0.00000
     10       5.9465     -0.00000
     11       6.3154     -0.00000
     12       7.5716     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9754      1.00000
      2      -5.5529      1.00000
      3      -3.5789      1.00000
      4      -0.6895      1.00000
      5       2.1147      1.00146
      6       2.9912     -0.00985
      7       3.3378     -0.00000
      8       4.4202     -0.00000
      9       4.4518     -0.00000
     10       5.8809     -0.00000
     11       6.6076     -0.00000
     12       6.7182     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9754      1.00000
      2      -5.5529      1.00000
      3      -3.5789      1.00000
      4      -0.6895      1.00000
      5       2.1147      1.00146
      6       2.9912     -0.00985
      7       3.3378     -0.00000
      8       4.4202     -0.00000
      9       4.4518     -0.00000
     10       5.8809     -0.00000
     11       6.6076     -0.00000
     12       6.7182     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9754      1.00000
      2      -5.5529      1.00000
      3      -3.5789      1.00000
      4      -0.6895      1.00000
      5       2.1147      1.00146
      6       2.9912     -0.00985
      7       3.3378     -0.00000
      8       4.4202     -0.00000
      9       4.4518     -0.00000
     10       5.8809     -0.00000
     11       6.6076     -0.00000
     12       6.7182     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3718      1.00000
      2      -2.9480      1.00000
      3      -1.0647      1.00000
      4      -1.0580      1.00000
      5       0.3497      1.00000
      6       1.7444      1.00000
      7       2.2334      1.01252
      8       2.5945      0.54010
      9       3.8985     -0.00000
     10       5.1582     -0.00000
     11       5.4090     -0.00000
     12       5.9589     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3718      1.00000
      2      -2.9480      1.00000
      3      -1.0647      1.00000
      4      -1.0580      1.00000
      5       0.3497      1.00000
      6       1.7444      1.00000
      7       2.2334      1.01252
      8       2.5945      0.54011
      9       3.8985     -0.00000
     10       5.1582     -0.00000
     11       5.4090     -0.00000
     12       5.9589     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3718      1.00000
      2      -2.9480      1.00000
      3      -1.0647      1.00000
      4      -1.0580      1.00000
      5       0.3497      1.00000
      6       1.7444      1.00000
      7       2.2334      1.01253
      8       2.5945      0.54010
      9       3.8985     -0.00000
     10       5.1582     -0.00000
     11       5.4090     -0.00000
     12       5.9589     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3718      1.00000
      2      -2.9480      1.00000
      3      -1.0647      1.00000
      4      -1.0580      1.00000
      5       0.3497      1.00000
      6       1.7444      1.00000
      7       2.2334      1.01253
      8       2.5945      0.54010
      9       3.8985     -0.00000
     10       5.1582     -0.00000
     11       5.4090     -0.00000
     12       5.9589     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3718      1.00000
      2      -2.9480      1.00000
      3      -1.0647      1.00000
      4      -1.0580      1.00000
      5       0.3497      1.00000
      6       1.7444      1.00000
      7       2.2334      1.01252
      8       2.5945      0.54010
      9       3.8985     -0.00000
     10       5.1582     -0.00000
     11       5.4090     -0.00000
     12       5.9589     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3718      1.00000
      2      -2.9480      1.00000
      3      -1.0647      1.00000
      4      -1.0580      1.00000
      5       0.3497      1.00000
      6       1.7444      1.00000
      7       2.2334      1.01252
      8       2.5945      0.54011
      9       3.8985     -0.00000
     10       5.1582     -0.00000
     11       5.4090     -0.00000
     12       5.9589     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4830      1.00000
      2      -1.3851      1.00000
      3      -1.3851      1.00000
      4      -0.1037      1.00000
      5      -0.0970      1.00000
      6      -0.0211      1.00000
      7       1.6158      1.00000
      8       1.6199      1.00000
      9       3.1126     -0.00094
     10       4.9199     -0.00000
     11       5.3071     -0.00000
     12       5.3146     -0.00000
 Fermi energy:         2.6039283557

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4238      1.00000
      2     -10.0262      1.00000
      3      -8.0693      1.00000
      4      -5.1857      1.00000
      5      -1.9126      1.00000
      6       2.0535      1.00036
      7       4.5250     -0.00000
      8       6.5207     -0.00000
      9       6.7340     -0.00000
     10      10.8514      0.00000
     11      10.8806      0.00000
     12      15.4968      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0539      1.00000
      2      -9.6543      1.00000
      3      -7.6945      1.00000
      4      -4.8013      1.00000
      5      -1.5341      1.00000
      6       2.4284      1.00642
      7       4.8420     -0.00000
      8       6.8281     -0.00000
      9       7.0332     -0.00000
     10      10.9059      0.00000
     11      11.1406      0.00000
     12      11.5557      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0539      1.00000
      2      -9.6543      1.00000
      3      -7.6945      1.00000
      4      -4.8013      1.00000
      5      -1.5341      1.00000
      6       2.4284      1.00642
      7       4.8420     -0.00000
      8       6.8281     -0.00000
      9       7.0332     -0.00000
     10      10.9059      0.00000
     11      11.1406      0.00000
     12      11.5557      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0539      1.00000
      2      -9.6543      1.00000
      3      -7.6945      1.00000
      4      -4.8013      1.00000
      5      -1.5341      1.00000
      6       2.4284      1.00642
      7       4.8420     -0.00000
      8       6.8281     -0.00000
      9       7.0332     -0.00000
     10      10.9059      0.00000
     11      11.1406      0.00000
     12      11.5557      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9438      1.00000
      2      -8.5381      1.00000
      3      -6.5702      1.00000
      4      -3.6540      1.00000
      5      -0.4116      1.00000
      6       3.4571     -0.00000
      7       5.6843     -0.00000
      8       6.5921     -0.00000
      9       7.7334     -0.00000
     10       7.8824     -0.00000
     11       8.1187      0.00000
     12       9.5406      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9438      1.00000
      2      -8.5381      1.00000
      3      -6.5702      1.00000
      4      -3.6540      1.00000
      5      -0.4116      1.00000
      6       3.4571     -0.00000
      7       5.6843     -0.00000
      8       6.5921     -0.00000
      9       7.7334     -0.00000
     10       7.8824     -0.00000
     11       8.1187      0.00000
     12       9.5406      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9438      1.00000
      2      -8.5381      1.00000
      3      -6.5702      1.00000
      4      -3.6540      1.00000
      5      -0.4116      1.00000
      6       3.4571     -0.00000
      7       5.6843     -0.00000
      8       6.5921     -0.00000
      9       7.7334     -0.00000
     10       7.8824     -0.00000
     11       8.1187      0.00000
     12       9.5406      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0909      1.00000
      2      -6.6742      1.00000
      3      -4.6977      1.00000
      4      -1.7791      1.00000
      5       1.2044      1.00000
      6       2.1396      1.00247
      7       3.4578     -0.00000
      8       5.2127     -0.00000
      9       5.4111     -0.00000
     10       7.4014     -0.00000
     11       7.9005     -0.00000
     12       9.2762      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0909      1.00000
      2      -6.6742      1.00000
      3      -4.6977      1.00000
      4      -1.7791      1.00000
      5       1.2044      1.00000
      6       2.1396      1.00247
      7       3.4578     -0.00000
      8       5.2127     -0.00000
      9       5.4111     -0.00000
     10       7.4014     -0.00000
     11       7.9005     -0.00000
     12       9.2763      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0909      1.00000
      2      -6.6742      1.00000
      3      -4.6977      1.00000
      4      -1.7791      1.00000
      5       1.2044      1.00000
      6       2.1396      1.00247
      7       3.4578     -0.00000
      8       5.2127     -0.00000
      9       5.4111     -0.00000
     10       7.4014     -0.00000
     11       7.9005     -0.00000
     12       9.2765      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4886      1.00000
      2      -4.0643      1.00000
      3      -2.1679      1.00000
      4      -2.1394      1.00000
      5      -0.7352      1.00000
      6       0.8978      1.00000
      7       1.6263      1.00000
      8       4.0368     -0.00000
      9       4.2839     -0.00000
     10       7.0565     -0.00000
     11       7.5474     -0.00000
     12       9.7266      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4886      1.00000
      2      -4.0643      1.00000
      3      -2.1679      1.00000
      4      -2.1394      1.00000
      5      -0.7352      1.00000
      6       0.8978      1.00000
      7       1.6263      1.00000
      8       4.0368     -0.00000
      9       4.2839     -0.00000
     10       7.0565     -0.00000
     11       7.5474     -0.00000
     12       9.7267      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4886      1.00000
      2      -4.0643      1.00000
      3      -2.1679      1.00000
      4      -2.1394      1.00000
      5      -0.7352      1.00000
      6       0.8978      1.00000
      7       1.6263      1.00000
      8       4.0368     -0.00000
      9       4.2839     -0.00000
     10       7.0565     -0.00000
     11       7.5474     -0.00000
     12       9.7266      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3139      1.00000
      2      -8.9103      1.00000
      3      -6.9451      1.00000
      4      -4.0356      1.00000
      5      -0.7831      1.00000
      6       3.1369     -0.00053
      7       5.4554     -0.00000
      8       7.3967     -0.00000
      9       7.5563     -0.00000
     10       9.2553      0.00000
     11       9.2599      0.00000
     12      10.2622      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3139      1.00000
      2      -8.9103      1.00000
      3      -6.9451      1.00000
      4      -4.0356      1.00000
      5      -0.7831      1.00000
      6       3.1369     -0.00053
      7       5.4554     -0.00000
      8       7.3967     -0.00000
      9       7.5563     -0.00000
     10       9.2553      0.00000
     11       9.2599      0.00000
     12      10.2626      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3139      1.00000
      2      -8.9103      1.00000
      3      -6.9451      1.00000
      4      -4.0356      1.00000
      5      -0.7831      1.00000
      6       3.1369     -0.00053
      7       5.4554     -0.00000
      8       7.3967     -0.00000
      9       7.5563     -0.00000
     10       9.2553      0.00000
     11       9.2599      0.00000
     12      10.2611      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8328      1.00000
      2      -7.4205      1.00000
      3      -5.4467      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0073     -0.00000
      7       4.9035     -0.00000
      8       5.8900     -0.00000
      9       6.7024     -0.00000
     10       7.4639     -0.00000
     11       7.5990     -0.00000
     12       8.7580      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8328      1.00000
      2      -7.4205      1.00000
      3      -5.4467      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0073     -0.00000
      7       4.9035     -0.00000
      8       5.8900     -0.00000
      9       6.7024     -0.00000
     10       7.4639     -0.00000
     11       7.5990     -0.00000
     12       8.7580      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8328      1.00000
      2      -7.4205      1.00000
      3      -5.4467      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0073     -0.00000
      7       4.9035     -0.00000
      8       5.8900     -0.00000
      9       6.7024     -0.00000
     10       7.4639     -0.00000
     11       7.5990     -0.00000
     12       8.7580      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8328      1.00000
      2      -7.4205      1.00000
      3      -5.4467      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0073     -0.00000
      7       4.9035     -0.00000
      8       5.8900     -0.00000
      9       6.7024     -0.00000
     10       7.4639     -0.00000
     11       7.5990     -0.00000
     12       8.7580      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8328      1.00000
      2      -7.4205      1.00000
      3      -5.4467      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0073     -0.00000
      7       4.9035     -0.00000
      8       5.8900     -0.00000
      9       6.7024     -0.00000
     10       7.4639     -0.00000
     11       7.5990     -0.00000
     12       8.7580      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8328      1.00000
      2      -7.4205      1.00000
      3      -5.4467      1.00000
      4      -2.5197      1.00000
      5       0.6767      1.00000
      6       4.0073     -0.00000
      7       4.9035     -0.00000
      8       5.8900     -0.00000
      9       6.7024     -0.00000
     10       7.4639     -0.00000
     11       7.5990     -0.00000
     12       8.7580      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6053      1.00000
      2      -5.1815      1.00000
      3      -3.2119      1.00000
      4      -0.4941      1.00000
      5       0.1930      1.00000
      6       1.6376      1.00000
      7       3.0296     -0.00511
      8       3.5746     -0.00000
      9       5.8298     -0.00000
     10       6.4508     -0.00000
     11       6.9455     -0.00000
     12       8.0555     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6053      1.00000
      2      -5.1815      1.00000
      3      -3.2119      1.00000
      4      -0.4941      1.00000
      5       0.1930      1.00000
      6       1.6376      1.00000
      7       3.0296     -0.00511
      8       3.5746     -0.00000
      9       5.8298     -0.00000
     10       6.4508     -0.00000
     11       6.9455     -0.00000
     12       8.0555     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6053      1.00000
      2      -5.1815      1.00000
      3      -3.2119      1.00000
      4      -0.4941      1.00000
      5       0.1930      1.00000
      6       1.6376      1.00000
      7       3.0296     -0.00511
      8       3.5746     -0.00000
      9       5.8298     -0.00000
     10       6.4508     -0.00000
     11       6.9455     -0.00000
     12       8.0555     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6053      1.00000
      2      -5.1815      1.00000
      3      -3.2119      1.00000
      4      -0.4941      1.00000
      5       0.1930      1.00000
      6       1.6376      1.00000
      7       3.0296     -0.00511
      8       3.5746     -0.00000
      9       5.8298     -0.00000
     10       6.4508     -0.00000
     11       6.9455     -0.00000
     12       8.0555     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6053      1.00000
      2      -5.1815      1.00000
      3      -3.2119      1.00000
      4      -0.4941      1.00000
      5       0.1930      1.00000
      6       1.6376      1.00000
      7       3.0296     -0.00511
      8       3.5746     -0.00000
      9       5.8298     -0.00000
     10       6.4508     -0.00000
     11       6.9455     -0.00000
     12       8.0555     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6053      1.00000
      2      -5.1815      1.00000
      3      -3.2119      1.00000
      4      -0.4941      1.00000
      5       0.1930      1.00000
      6       1.6376      1.00000
      7       3.0296     -0.00511
      8       3.5746     -0.00000
      9       5.8298     -0.00000
     10       6.4508     -0.00000
     11       6.9455     -0.00000
     12       8.0555     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6498      1.00000
      2      -3.6095      1.00000
      3      -2.2552      1.00000
      4      -2.2146      1.00000
      5      -0.5902      1.00000
      6       0.2909      1.00000
      7       2.6690      0.23715
      8       3.0121     -0.00693
      9       5.3517     -0.00000
     10       5.9453     -0.00000
     11       6.3133     -0.00000
     12       7.5694     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6498      1.00000
      2      -3.6095      1.00000
      3      -2.2552      1.00000
      4      -2.2146      1.00000
      5      -0.5902      1.00000
      6       0.2909      1.00000
      7       2.6690      0.23715
      8       3.0121     -0.00693
      9       5.3517     -0.00000
     10       5.9453     -0.00000
     11       6.3133     -0.00000
     12       7.5694     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6498      1.00000
      2      -3.6095      1.00000
      3      -2.2552      1.00000
      4      -2.2146      1.00000
      5      -0.5902      1.00000
      6       0.2909      1.00000
      7       2.6690      0.23715
      8       3.0121     -0.00693
      9       5.3517     -0.00000
     10       5.9453     -0.00000
     11       6.3133     -0.00000
     12       7.5694     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9777      1.00000
      2      -5.5552      1.00000
      3      -3.5821      1.00000
      4      -0.6935      1.00000
      5       2.1118      1.00138
      6       2.9891     -0.01014
      7       3.3359     -0.00000
      8       4.4172     -0.00000
      9       4.4499     -0.00000
     10       5.8784     -0.00000
     11       6.6055     -0.00000
     12       6.7158     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9777      1.00000
      2      -5.5552      1.00000
      3      -3.5821      1.00000
      4      -0.6935      1.00000
      5       2.1118      1.00138
      6       2.9891     -0.01014
      7       3.3359     -0.00000
      8       4.4172     -0.00000
      9       4.4499     -0.00000
     10       5.8784     -0.00000
     11       6.6055     -0.00000
     12       6.7158     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9777      1.00000
      2      -5.5552      1.00000
      3      -3.5821      1.00000
      4      -0.6935      1.00000
      5       2.1118      1.00138
      6       2.9891     -0.01014
      7       3.3359     -0.00000
      8       4.4172     -0.00000
      9       4.4499     -0.00000
     10       5.8784     -0.00000
     11       6.6055     -0.00000
     12       6.7158     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3743      1.00000
      2      -2.9505      1.00000
      3      -1.0679      1.00000
      4      -1.0608      1.00000
      5       0.3468      1.00000
      6       1.7419      1.00000
      7       2.2309      1.01212
      8       2.5894      0.56017
      9       3.8963     -0.00000
     10       5.1553     -0.00000
     11       5.4067     -0.00000
     12       5.9552     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3743      1.00000
      2      -2.9505      1.00000
      3      -1.0679      1.00000
      4      -1.0608      1.00000
      5       0.3468      1.00000
      6       1.7419      1.00000
      7       2.2309      1.01212
      8       2.5894      0.56017
      9       3.8963     -0.00000
     10       5.1553     -0.00000
     11       5.4067     -0.00000
     12       5.9552     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3743      1.00000
      2      -2.9505      1.00000
      3      -1.0679      1.00000
      4      -1.0608      1.00000
      5       0.3468      1.00000
      6       1.7419      1.00000
      7       2.2309      1.01212
      8       2.5894      0.56017
      9       3.8963     -0.00000
     10       5.1553     -0.00000
     11       5.4067     -0.00000
     12       5.9552     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3743      1.00000
      2      -2.9505      1.00000
      3      -1.0679      1.00000
      4      -1.0608      1.00000
      5       0.3468      1.00000
      6       1.7419      1.00000
      7       2.2309      1.01212
      8       2.5894      0.56017
      9       3.8963     -0.00000
     10       5.1553     -0.00000
     11       5.4067     -0.00000
     12       5.9552     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3743      1.00000
      2      -2.9505      1.00000
      3      -1.0679      1.00000
      4      -1.0608      1.00000
      5       0.3468      1.00000
      6       1.7419      1.00000
      7       2.2309      1.01212
      8       2.5894      0.56017
      9       3.8963     -0.00000
     10       5.1553     -0.00000
     11       5.4067     -0.00000
     12       5.9552     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3743      1.00000
      2      -2.9505      1.00000
      3      -1.0679      1.00000
      4      -1.0608      1.00000
      5       0.3468      1.00000
      6       1.7419      1.00000
      7       2.2309      1.01212
      8       2.5894      0.56017
      9       3.8963     -0.00000
     10       5.1553     -0.00000
     11       5.4067     -0.00000
     12       5.9552     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4864      1.00000
      2      -1.3875      1.00000
      3      -1.3874      1.00000
      4      -0.1063      1.00000
      5      -0.0997      1.00000
      6      -0.0257      1.00000
      7       1.6137      1.00000
      8       1.6179      1.00000
      9       3.1088     -0.00102
     10       4.9137     -0.00000
     11       5.3043     -0.00000
     12       5.3118     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.479 -61.681  -0.000   0.015  -0.000   0.000  -0.038   0.000
-61.681  32.947   0.000  -0.016   0.000  -0.000   0.022  -0.000
 -0.000   0.000   2.126   0.000  -0.000  -0.329  -0.000   0.000
  0.015  -0.016   0.000   1.660   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.126   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.038   0.022  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.066   0.035  -0.000   0.006  -0.000   0.000  -0.001   0.000
  0.035  -0.018   0.000  -0.003   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000
  0.006  -0.003  -0.000  -0.001  -0.000   0.000   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
 -0.001   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


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     79.9749: real time     80.5460
    FORNL :  cpu time      0.3274: real time      0.3320
    FORCOR:  cpu time      1.8789: real time      1.8898
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.225E-06 0.132E-06 0.157E+03   0.429E-13 0.269E-13 -.156E+03   0.479E-06 -.239E-06 -.135E+01
   0.184E-05 0.257E-06 0.540E+02   -.149E-12 -.827E-13 -.536E+02   -.219E-05 -.394E-06 -.327E+00
   -.213E-05 -.570E-06 -.537E+02   0.150E-12 0.842E-13 0.534E+02   0.256E-05 0.174E-05 0.280E+00
   -.405E-06 0.685E-06 -.157E+03   -.431E-13 -.236E-13 0.156E+03   0.393E-06 -.967E-06 0.139E+01
 -----------------------------------------------------------------------------------------------
   -.251E-05 -.400E-06 0.122E-02   0.721E-15 0.484E-14 0.000E+00   0.124E-05 0.139E-06 -.600E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.025357
      1.42873      0.82488      2.35044        -0.000001     -0.000000      0.003475
      2.85746      1.64976      4.61710         0.000000      0.000001     -0.019087
      0.00000      0.00000      6.95969        -0.000001     -0.000001     -0.009745
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.005984


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88509643 eV

  energy  without entropy=      -10.87876921  energy(sigma->0) =      -10.88298736
 
 d Force =-0.7049497E-04[-0.788E-04,-0.622E-04]  d Energy =-0.7357822E-04 0.308E-05
 d Force = 0.5636242E+00[ 0.563E+00, 0.564E+00]  d Ewald  = 0.5636243E+00-0.350E-08


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


    POTLOK:  cpu time      1.8804: real time      1.8912


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.227E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  21.3133
 eigenvalue spectrum of G is 21.3133


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


    WAVPRE:  cpu time      0.0054: real time      0.1507
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0330: real time      0.0332
    POTLOK:  cpu time      1.8793: real time      1.8905
    EDDIAG:  cpu time     97.6525: real time     98.4580
    CHARGE:  cpu time      0.1317: real time      0.1330
 writing wavefunctions
     LOOP+:  cpu time    878.5814: real time    886.1821


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2350: real time      1.2404
    TRIAL :  cpu time     97.5903: real time     98.3885
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.6063: real time    100.4172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1308438E-02  (-0.6502844E-03)
 number of electron      12.0000000 magnetization      -0.0048972
 augmentation part       -0.0003148 magnetization       0.0000133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.28091287
  -exchange      EXHF   =        26.55152537
  -V(xc)+E(xc)   XCENC  =       -66.86776263
  PAW double counting   =     80424.92278343   -80344.15884236
  entropy T*S    EENTRO =        -0.00636552
  eigenvalues    EBANDS =       -35.44930652
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88377805 eV

  energy without entropy =      -10.87741253  energy(sigma->0) =      -10.88165621
  exchange ACFDT corr.  =        -0.00753464  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2339: real time      1.2397
    TRIAL :  cpu time     97.8547: real time     98.6548
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time     99.8655: real time    100.6782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5218746E-03  (-0.4822386E-03)
 number of electron      12.0000000 magnetization      -0.0049344
 augmentation part       -0.0003056 magnetization       0.0000135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.58049415
  -exchange      EXHF   =        26.55373678
  -V(xc)+E(xc)   XCENC  =       -66.86701604
  PAW double counting   =     80433.52488285   -80352.76102107
  entropy T*S    EENTRO =        -0.00636884
  eigenvalues    EBANDS =       -35.15312894
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88429992 eV

  energy without entropy =      -10.87793108  energy(sigma->0) =      -10.88217697
  exchange ACFDT corr.  =        -0.00751967  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2369: real time      1.2422
    TRIAL :  cpu time     97.8357: real time     98.6360
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.8506: real time    100.6630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3765518E-03  (-0.3002309E-03)
 number of electron      12.0000000 magnetization      -0.0049838
 augmentation part       -0.0002950 magnetization       0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.79225566
  -exchange      EXHF   =        26.55558216
  -V(xc)+E(xc)   XCENC  =       -66.86638882
  PAW double counting   =     80442.12507552   -80361.36124379
  entropy T*S    EENTRO =        -0.00637981
  eigenvalues    EBANDS =       -34.94418321
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88467647 eV

  energy without entropy =      -10.87829667  energy(sigma->0) =      -10.88254987
  exchange ACFDT corr.  =        -0.00751221  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2379: real time      1.2432
    TRIAL :  cpu time     97.5667: real time     98.3686
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1316: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.5813: real time    100.3953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456500E-03  (-0.1846387E-03)
 number of electron      12.0000000 magnetization      -0.0050396
 augmentation part       -0.0002854 magnetization       0.0000139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.79854704
  -exchange      EXHF   =        26.55613233
  -V(xc)+E(xc)   XCENC  =       -66.86620555
  PAW double counting   =     80446.49883148   -80365.73496407
  entropy T*S    EENTRO =        -0.00639125
  eigenvalues    EBANDS =       -34.93889562
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88492212 eV

  energy without entropy =      -10.87853087  energy(sigma->0) =      -10.88279171
  exchange ACFDT corr.  =        -0.00751735  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2384: real time      1.2439
    TRIAL :  cpu time     97.6643: real time     98.4701
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.6801: real time    100.4982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439281E-03  (-0.9019312E-04)
 number of electron      12.0000000 magnetization      -0.0050974
 augmentation part       -0.0002781 magnetization       0.0000142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.70363822
  -exchange      EXHF   =        26.55585613
  -V(xc)+E(xc)   XCENC  =       -66.86630454
  PAW double counting   =     80447.77850128   -80367.01454636
  entropy T*S    EENTRO =        -0.00639745
  eigenvalues    EBANDS =       -35.03364927
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88506605 eV

  energy without entropy =      -10.87866860  energy(sigma->0) =      -10.88293357
  exchange ACFDT corr.  =        -0.00752671  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6491
    SETDIJ:  cpu time      1.2287: real time      1.2342
    TRIAL :  cpu time     97.7785: real time     98.5724
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1317: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.7849: real time    100.5911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7015410E-04  (-0.5180786E-04)
 number of electron      12.0000000 magnetization      -0.0051555
 augmentation part       -0.0002732 magnetization       0.0000144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.64138846
  -exchange      EXHF   =        26.55553442
  -V(xc)+E(xc)   XCENC  =       -66.86641728
  PAW double counting   =     80448.48028944   -80367.71628449
  entropy T*S    EENTRO =        -0.00639878
  eigenvalues    EBANDS =       -35.09557856
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88513621 eV

  energy without entropy =      -10.87873743  energy(sigma->0) =      -10.88300328
  exchange ACFDT corr.  =        -0.00753207  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2138: real time      1.2193
    TRIAL :  cpu time     97.6936: real time     98.4920
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.6852: real time    100.4956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4238047E-04  (-0.3183238E-04)
 number of electron      12.0000000 magnetization      -0.0052146
 augmentation part       -0.0002701 magnetization       0.0000147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.64706051
  -exchange      EXHF   =        26.55546971
  -V(xc)+E(xc)   XCENC  =       -66.86644212
  PAW double counting   =     80449.46092326   -80368.69688875
  entropy T*S    EENTRO =        -0.00639894
  eigenvalues    EBANDS =       -35.08988755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88517859 eV

  energy without entropy =      -10.87877965  energy(sigma->0) =      -10.88304561
  exchange ACFDT corr.  =        -0.00753239  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2380: real time      1.2434
    TRIAL :  cpu time     97.8722: real time     98.6746
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.8873: real time    100.7020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2531303E-04  (-0.1766761E-04)
 number of electron      12.0000000 magnetization      -0.0052753
 augmentation part       -0.0002680 magnetization       0.0000149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.67747771
  -exchange      EXHF   =        26.55553558
  -V(xc)+E(xc)   XCENC  =       -66.86642132
  PAW double counting   =     80450.10476023   -80369.34069840
  entropy T*S    EENTRO =        -0.00640071
  eigenvalues    EBANDS =       -35.05960951
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88520390 eV

  energy without entropy =      -10.87880319  energy(sigma->0) =      -10.88307033
  exchange ACFDT corr.  =        -0.00753142  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2308: real time      1.2361
    TRIAL :  cpu time     97.9183: real time     98.7137
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.9265: real time    100.7339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1487431E-04  (-0.1227363E-04)
 number of electron      12.0000000 magnetization      -0.0053376
 augmentation part       -0.0002660 magnetization       0.0000151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.69080378
  -exchange      EXHF   =        26.55556831
  -V(xc)+E(xc)   XCENC  =       -66.86641177
  PAW double counting   =     80450.25526935   -80369.49120181
  entropy T*S    EENTRO =        -0.00640420
  eigenvalues    EBANDS =       -35.04634453
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88521877 eV

  energy without entropy =      -10.87881457  energy(sigma->0) =      -10.88308404
  exchange ACFDT corr.  =        -0.00753229  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2382: real time      1.2435
    TRIAL :  cpu time     97.7607: real time     98.5565
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1319: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.7759: real time    100.5838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070967E-04  (-0.8299931E-05)
 number of electron      12.0000000 magnetization      -0.0054010
 augmentation part       -0.0002639 magnetization       0.0000152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.68203260
  -exchange      EXHF   =        26.55553266
  -V(xc)+E(xc)   XCENC  =       -66.86642494
  PAW double counting   =     80450.51087597   -80369.74680210
  entropy T*S    EENTRO =        -0.00640801
  eigenvalues    EBANDS =       -35.05508043
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88522948 eV

  energy without entropy =      -10.87882147  energy(sigma->0) =      -10.88309348
  exchange ACFDT corr.  =        -0.00753515  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6488
    SETDIJ:  cpu time      1.2378: real time      1.2432
    TRIAL :  cpu time     97.8079: real time     98.5987
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     97.6148: real time     98.3864
    CHARGE:  cpu time      0.1319: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    197.4386: real time    199.0132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7064838E-05  (-0.5011573E-05)
 number of electron      12.0000000 magnetization      -0.0054649
 augmentation part       -0.0002617 magnetization       0.0000153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.49567301
  -Hartree energ DENC   =      -519.66897872
  -exchange      EXHF   =        26.55550533
  -V(xc)+E(xc)   XCENC  =       -66.86643831
  PAW double counting   =     80451.58778537   -80370.82372133
  entropy T*S    EENTRO =        -0.00641101
  eigenvalues    EBANDS =       -35.06807554
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88523655 eV

  energy without entropy =      -10.87882554  energy(sigma->0) =      -10.88309954
  exchange ACFDT corr.  =        -0.00753835  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9236


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4806       2 -70.3762       3 -70.3744       4 -70.4782
 
 
 
 E-fermi :   2.6035     XC(G=0):  -4.7687     alpha+bet : -8.1680

 Fermi energy:         2.6035170772

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4312      1.00000
      2     -10.0282      1.00000
      3      -8.0685      1.00000
      4      -5.1770      1.00000
      5      -1.9086      1.00000
      6       2.0660      1.00047
      7       4.5296     -0.00000
      8       6.5231     -0.00000
      9       6.7391     -0.00000
     10      10.8562      0.00000
     11      10.8822      0.00000
     12      15.4543      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0613      1.00000
      2      -9.6563      1.00000
      3      -7.6937      1.00000
      4      -4.7925      1.00000
      5      -1.5302      1.00000
      6       2.4404      0.99481
      7       4.8465     -0.00000
      8       6.8304     -0.00000
      9       7.0382     -0.00000
     10      10.9053      0.00000
     11      11.1425      0.00000
     12      11.5532      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0613      1.00000
      2      -9.6563      1.00000
      3      -7.6937      1.00000
      4      -4.7925      1.00000
      5      -1.5302      1.00000
      6       2.4404      0.99480
      7       4.8465     -0.00000
      8       6.8304     -0.00000
      9       7.0382     -0.00000
     10      10.9053      0.00000
     11      11.1425      0.00000
     12      11.5532      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0613      1.00000
      2      -9.6563      1.00000
      3      -7.6937      1.00000
      4      -4.7925      1.00000
      5      -1.5302      1.00000
      6       2.4404      0.99481
      7       4.8465     -0.00000
      8       6.8304     -0.00000
      9       7.0382     -0.00000
     10      10.9053      0.00000
     11      11.1425      0.00000
     12      11.5532      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9513      1.00000
      2      -8.5400      1.00000
      3      -6.5695      1.00000
      4      -3.6451      1.00000
      5      -0.4079      1.00000
      6       3.4673     -0.00000
      7       5.6877     -0.00000
      8       6.5865     -0.00000
      9       7.7347     -0.00000
     10       7.8825     -0.00000
     11       8.1214      0.00000
     12       9.5411      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9513      1.00000
      2      -8.5400      1.00000
      3      -6.5695      1.00000
      4      -3.6451      1.00000
      5      -0.4079      1.00000
      6       3.4673     -0.00000
      7       5.6877     -0.00000
      8       6.5865     -0.00000
      9       7.7347     -0.00000
     10       7.8825     -0.00000
     11       8.1214      0.00000
     12       9.5411      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9513      1.00000
      2      -8.5400      1.00000
      3      -6.5695      1.00000
      4      -3.6451      1.00000
      5      -0.4079      1.00000
      6       3.4673     -0.00000
      7       5.6877     -0.00000
      8       6.5865     -0.00000
      9       7.7347     -0.00000
     10       7.8825     -0.00000
     11       8.1214      0.00000
     12       9.5411      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0985      1.00000
      2      -6.6761      1.00000
      3      -4.6969      1.00000
      4      -1.7700      1.00000
      5       1.2052      1.00000
      6       2.1348      1.00227
      7       3.4563     -0.00000
      8       5.2152     -0.00000
      9       5.4188     -0.00000
     10       7.4053     -0.00000
     11       7.9084     -0.00000
     12       9.2800      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0985      1.00000
      2      -6.6761      1.00000
      3      -4.6969      1.00000
      4      -1.7700      1.00000
      5       1.2052      1.00000
      6       2.1348      1.00227
      7       3.4563     -0.00000
      8       5.2152     -0.00000
      9       5.4188     -0.00000
     10       7.4053     -0.00000
     11       7.9084     -0.00000
     12       9.2789      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0985      1.00000
      2      -6.6761      1.00000
      3      -4.6969      1.00000
      4      -1.7700      1.00000
      5       1.2052      1.00000
      6       2.1348      1.00227
      7       3.4563     -0.00000
      8       5.2152     -0.00000
      9       5.4188     -0.00000
     10       7.4053     -0.00000
     11       7.9084     -0.00000
     12       9.3064      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4963      1.00000
      2      -4.0662      1.00000
      3      -2.1746      1.00000
      4      -2.1403      1.00000
      5      -0.7362      1.00000
      6       0.9032      1.00000
      7       1.6317      1.00000
      8       4.0412     -0.00000
      9       4.2923     -0.00000
     10       7.0610     -0.00000
     11       7.5561     -0.00000
     12       9.7186      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4963      1.00000
      2      -4.0662      1.00000
      3      -2.1746      1.00000
      4      -2.1403      1.00000
      5      -0.7362      1.00000
      6       0.9032      1.00000
      7       1.6317      1.00000
      8       4.0412     -0.00000
      9       4.2923     -0.00000
     10       7.0610     -0.00000
     11       7.5561     -0.00000
     12       9.7186      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4963      1.00000
      2      -4.0662      1.00000
      3      -2.1746      1.00000
      4      -2.1403      1.00000
      5      -0.7362      1.00000
      6       0.9032      1.00000
      7       1.6317      1.00000
      8       4.0412     -0.00000
      9       4.2923     -0.00000
     10       7.0610     -0.00000
     11       7.5561     -0.00000
     12       9.7186      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3214      1.00000
      2      -8.9123      1.00000
      3      -6.9443      1.00000
      4      -4.0268      1.00000
      5      -0.7793      1.00000
      6       3.1478     -0.00041
      7       5.4597     -0.00000
      8       7.3982     -0.00000
      9       7.5602     -0.00000
     10       9.2490      0.00000
     11       9.2528      0.00000
     12      10.2592      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3214      1.00000
      2      -8.9123      1.00000
      3      -6.9443      1.00000
      4      -4.0268      1.00000
      5      -0.7793      1.00000
      6       3.1478     -0.00041
      7       5.4597     -0.00000
      8       7.3982     -0.00000
      9       7.5602     -0.00000
     10       9.2490      0.00000
     11       9.2528      0.00000
     12      10.2596      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3214      1.00000
      2      -8.9123      1.00000
      3      -6.9443      1.00000
      4      -4.0268      1.00000
      5      -0.7793      1.00000
      6       3.1478     -0.00041
      7       5.4597     -0.00000
      8       7.3982     -0.00000
      9       7.5602     -0.00000
     10       9.2490      0.00000
     11       9.2528      0.00000
     12      10.2592      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8403      1.00000
      2      -7.4224      1.00000
      3      -5.4460      1.00000
      4      -2.5106      1.00000
      5       0.6803      1.00000
      6       4.0069     -0.00000
      7       4.9057     -0.00000
      8       5.8884     -0.00000
      9       6.7053     -0.00000
     10       7.4605     -0.00000
     11       7.5963     -0.00000
     12       8.7584      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8403      1.00000
      2      -7.4224      1.00000
      3      -5.4460      1.00000
      4      -2.5106      1.00000
      5       0.6803      1.00000
      6       4.0069     -0.00000
      7       4.9057     -0.00000
      8       5.8884     -0.00000
      9       6.7053     -0.00000
     10       7.4605     -0.00000
     11       7.5963     -0.00000
     12       8.7584      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8403      1.00000
      2      -7.4224      1.00000
      3      -5.4460      1.00000
      4      -2.5106      1.00000
      5       0.6803      1.00000
      6       4.0069     -0.00000
      7       4.9057     -0.00000
      8       5.8884     -0.00000
      9       6.7053     -0.00000
     10       7.4605     -0.00000
     11       7.5964     -0.00000
     12       8.7584      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8403      1.00000
      2      -7.4224      1.00000
      3      -5.4460      1.00000
      4      -2.5106      1.00000
      5       0.6803      1.00000
      6       4.0069     -0.00000
      7       4.9057     -0.00000
      8       5.8884     -0.00000
      9       6.7053     -0.00000
     10       7.4605     -0.00000
     11       7.5963     -0.00000
     12       8.7584      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8403      1.00000
      2      -7.4224      1.00000
      3      -5.4460      1.00000
      4      -2.5106      1.00000
      5       0.6803      1.00000
      6       4.0069     -0.00000
      7       4.9057     -0.00000
      8       5.8884     -0.00000
      9       6.7053     -0.00000
     10       7.4605     -0.00000
     11       7.5964     -0.00000
     12       8.7584      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8403      1.00000
      2      -7.4224      1.00000
      3      -5.4460      1.00000
      4      -2.5106      1.00000
      5       0.6803      1.00000
      6       4.0069     -0.00000
      7       4.9057     -0.00000
      8       5.8884     -0.00000
      9       6.7053     -0.00000
     10       7.4605     -0.00000
     11       7.5963     -0.00000
     12       8.7584      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6129      1.00000
      2      -5.1834      1.00000
      3      -3.2112      1.00000
      4      -0.4896      1.00000
      5       0.1896      1.00000
      6       1.6362      1.00000
      7       3.0337     -0.00477
      8       3.5752     -0.00000
      9       5.8305     -0.00000
     10       6.4569     -0.00000
     11       6.9484     -0.00000
     12       8.0560     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6129      1.00000
      2      -5.1834      1.00000
      3      -3.2112      1.00000
      4      -0.4896      1.00000
      5       0.1896      1.00000
      6       1.6362      1.00000
      7       3.0337     -0.00477
      8       3.5752     -0.00000
      9       5.8305     -0.00000
     10       6.4569     -0.00000
     11       6.9484     -0.00000
     12       8.0560     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6129      1.00000
      2      -5.1834      1.00000
      3      -3.2112      1.00000
      4      -0.4896      1.00000
      5       0.1896      1.00000
      6       1.6362      1.00000
      7       3.0337     -0.00477
      8       3.5752     -0.00000
      9       5.8305     -0.00000
     10       6.4569     -0.00000
     11       6.9484     -0.00000
     12       8.0560     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6129      1.00000
      2      -5.1834      1.00000
      3      -3.2112      1.00000
      4      -0.4896      1.00000
      5       0.1896      1.00000
      6       1.6362      1.00000
      7       3.0337     -0.00477
      8       3.5752     -0.00000
      9       5.8305     -0.00000
     10       6.4569     -0.00000
     11       6.9484     -0.00000
     12       8.0560     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6129      1.00000
      2      -5.1834      1.00000
      3      -3.2112      1.00000
      4      -0.4896      1.00000
      5       0.1896      1.00000
      6       1.6362      1.00000
      7       3.0337     -0.00477
      8       3.5752     -0.00000
      9       5.8305     -0.00000
     10       6.4569     -0.00000
     11       6.9484     -0.00000
     12       8.0560     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6129      1.00000
      2      -5.1834      1.00000
      3      -3.2112      1.00000
      4      -0.4896      1.00000
      5       0.1896      1.00000
      6       1.6362      1.00000
      7       3.0337     -0.00477
      8       3.5752     -0.00000
      9       5.8305     -0.00000
     10       6.4569     -0.00000
     11       6.9484     -0.00000
     12       8.0560     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6181      1.00000
      3      -2.2564      1.00000
      4      -2.2173      1.00000
      5      -0.5908      1.00000
      6       0.2931      1.00000
      7       2.6814      0.19764
      8       3.0187     -0.00623
      9       5.3533     -0.00000
     10       5.9485     -0.00000
     11       6.3090     -0.00000
     12       7.5685     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6181      1.00000
      3      -2.2564      1.00000
      4      -2.2173      1.00000
      5      -0.5908      1.00000
      6       0.2931      1.00000
      7       2.6814      0.19765
      8       3.0187     -0.00623
      9       5.3533     -0.00000
     10       5.9485     -0.00000
     11       6.3090     -0.00000
     12       7.5685     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6568      1.00000
      2      -3.6181      1.00000
      3      -2.2564      1.00000
      4      -2.2173      1.00000
      5      -0.5908      1.00000
      6       0.2931      1.00000
      7       2.6814      0.19764
      8       3.0187     -0.00623
      9       5.3533     -0.00000
     10       5.9485     -0.00000
     11       6.3090     -0.00000
     12       7.5685     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5571      1.00000
      3      -3.5813      1.00000
      4      -0.6846      1.00000
      5       2.1115      1.00139
      6       2.9815     -0.01119
      7       3.3320     -0.00000
      8       4.4156     -0.00000
      9       4.4482     -0.00000
     10       5.8792     -0.00000
     11       6.6150     -0.00000
     12       6.7169     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5571      1.00000
      3      -3.5813      1.00000
      4      -0.6846      1.00000
      5       2.1115      1.00139
      6       2.9815     -0.01119
      7       3.3320     -0.00000
      8       4.4156     -0.00000
      9       4.4482     -0.00000
     10       5.8792     -0.00000
     11       6.6150     -0.00000
     12       6.7169     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5571      1.00000
      3      -3.5813      1.00000
      4      -0.6846      1.00000
      5       2.1115      1.00139
      6       2.9815     -0.01119
      7       3.3320     -0.00000
      8       4.4156     -0.00000
      9       4.4482     -0.00000
     10       5.8792     -0.00000
     11       6.6150     -0.00000
     12       6.7169     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3821      1.00000
      2      -2.9525      1.00000
      3      -1.0695      1.00000
      4      -1.0668      1.00000
      5       0.3460      1.00000
      6       1.7426      1.00000
      7       2.2288      1.01179
      8       2.5911      0.55219
      9       3.8967     -0.00000
     10       5.1598     -0.00000
     11       5.4114     -0.00000
     12       5.9592     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3821      1.00000
      2      -2.9525      1.00000
      3      -1.0695      1.00000
      4      -1.0668      1.00000
      5       0.3460      1.00000
      6       1.7426      1.00000
      7       2.2288      1.01179
      8       2.5911      0.55219
      9       3.8967     -0.00000
     10       5.1598     -0.00000
     11       5.4114     -0.00000
     12       5.9592     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3821      1.00000
      2      -2.9525      1.00000
      3      -1.0695      1.00000
      4      -1.0668      1.00000
      5       0.3460      1.00000
      6       1.7426      1.00000
      7       2.2288      1.01179
      8       2.5911      0.55219
      9       3.8967     -0.00000
     10       5.1598     -0.00000
     11       5.4114     -0.00000
     12       5.9592     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3821      1.00000
      2      -2.9525      1.00000
      3      -1.0695      1.00000
      4      -1.0668      1.00000
      5       0.3460      1.00000
      6       1.7426      1.00000
      7       2.2288      1.01179
      8       2.5911      0.55219
      9       3.8967     -0.00000
     10       5.1598     -0.00000
     11       5.4114     -0.00000
     12       5.9592     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3821      1.00000
      2      -2.9525      1.00000
      3      -1.0695      1.00000
      4      -1.0668      1.00000
      5       0.3460      1.00000
      6       1.7426      1.00000
      7       2.2288      1.01179
      8       2.5911      0.55219
      9       3.8967     -0.00000
     10       5.1598     -0.00000
     11       5.4114     -0.00000
     12       5.9592     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3821      1.00000
      2      -2.9525      1.00000
      3      -1.0695      1.00000
      4      -1.0668      1.00000
      5       0.3460      1.00000
      6       1.7426      1.00000
      7       2.2288      1.01179
      8       2.5911      0.55219
      9       3.8967     -0.00000
     10       5.1598     -0.00000
     11       5.4114     -0.00000
     12       5.9592     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4930      1.00000
      2      -1.3962      1.00000
      3      -1.3960      1.00000
      4      -0.1079      1.00000
      5      -0.1026      1.00000
      6      -0.0264      1.00000
      7       1.6148      1.00000
      8       1.6158      1.00000
      9       3.1117     -0.00096
     10       4.9248     -0.00000
     11       5.3143     -0.00000
     12       5.3183     -0.00000
 Fermi energy:         2.6035170772

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4337      1.00000
      2     -10.0305      1.00000
      3      -8.0716      1.00000
      4      -5.1807      1.00000
      5      -1.9110      1.00000
      6       2.0637      1.00045
      7       4.5288     -0.00000
      8       6.5225     -0.00000
      9       6.7380     -0.00000
     10      10.8552      0.00000
     11      10.8813      0.00000
     12      15.4866      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0639      1.00000
      2      -9.6586      1.00000
      3      -7.6969      1.00000
      4      -4.7963      1.00000
      5      -1.5327      1.00000
      6       2.4381      0.99729
      7       4.8457     -0.00000
      8       6.8298     -0.00000
      9       7.0371     -0.00000
     10      10.9041      0.00000
     11      11.1415      0.00000
     12      11.5516      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0639      1.00000
      2      -9.6586      1.00000
      3      -7.6969      1.00000
      4      -4.7963      1.00000
      5      -1.5327      1.00000
      6       2.4381      0.99729
      7       4.8457     -0.00000
      8       6.8298     -0.00000
      9       7.0371     -0.00000
     10      10.9041      0.00000
     11      11.1415      0.00000
     12      11.5516      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0639      1.00000
      2      -9.6586      1.00000
      3      -7.6969      1.00000
      4      -4.7963      1.00000
      5      -1.5327      1.00000
      6       2.4381      0.99729
      7       4.8457     -0.00000
      8       6.8298     -0.00000
      9       7.0371     -0.00000
     10      10.9041      0.00000
     11      11.1415      0.00000
     12      11.5516      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9539      1.00000
      2      -8.5424      1.00000
      3      -6.5728      1.00000
      4      -3.6491      1.00000
      5      -0.4104      1.00000
      6       3.4652     -0.00000
      7       5.6864     -0.00000
      8       6.5848     -0.00000
      9       7.7334     -0.00000
     10       7.8811     -0.00000
     11       8.1204      0.00000
     12       9.5385      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9539      1.00000
      2      -8.5424      1.00000
      3      -6.5728      1.00000
      4      -3.6491      1.00000
      5      -0.4104      1.00000
      6       3.4652     -0.00000
      7       5.6864     -0.00000
      8       6.5848     -0.00000
      9       7.7334     -0.00000
     10       7.8811     -0.00000
     11       8.1204      0.00000
     12       9.5385      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9539      1.00000
      2      -8.5424      1.00000
      3      -6.5728      1.00000
      4      -3.6491      1.00000
      5      -0.4104      1.00000
      6       3.4652     -0.00000
      7       5.6864     -0.00000
      8       6.5848     -0.00000
      9       7.7334     -0.00000
     10       7.8811     -0.00000
     11       8.1204      0.00000
     12       9.5385      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1012      1.00000
      2      -6.6787      1.00000
      3      -4.7004      1.00000
      4      -1.7745      1.00000
      5       1.2021      1.00000
      6       2.1328      1.00218
      7       3.4537     -0.00000
      8       5.2123     -0.00000
      9       5.4163     -0.00000
     10       7.4046     -0.00000
     11       7.9047     -0.00000
     12       9.2772      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1012      1.00000
      2      -6.6787      1.00000
      3      -4.7004      1.00000
      4      -1.7745      1.00000
      5       1.2021      1.00000
      6       2.1328      1.00218
      7       3.4537     -0.00000
      8       5.2123     -0.00000
      9       5.4163     -0.00000
     10       7.4046     -0.00000
     11       7.9047     -0.00000
     12       9.2772      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1012      1.00000
      2      -6.6787      1.00000
      3      -4.7004      1.00000
      4      -1.7745      1.00000
      5       1.2021      1.00000
      6       2.1328      1.00218
      7       3.4537     -0.00000
      8       5.2123     -0.00000
      9       5.4163     -0.00000
     10       7.4046     -0.00000
     11       7.9047     -0.00000
     12       9.2774      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4991      1.00000
      2      -4.0690      1.00000
      3      -2.1777      1.00000
      4      -2.1437      1.00000
      5      -0.7391      1.00000
      6       0.9001      1.00000
      7       1.6258      1.00000
      8       4.0377     -0.00000
      9       4.2885     -0.00000
     10       7.0584     -0.00000
     11       7.5540     -0.00000
     12       9.7162      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4991      1.00000
      2      -4.0690      1.00000
      3      -2.1777      1.00000
      4      -2.1437      1.00000
      5      -0.7391      1.00000
      6       0.9001      1.00000
      7       1.6258      1.00000
      8       4.0377     -0.00000
      9       4.2885     -0.00000
     10       7.0584     -0.00000
     11       7.5540     -0.00000
     12       9.7162      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4991      1.00000
      2      -4.0690      1.00000
      3      -2.1777      1.00000
      4      -2.1437      1.00000
      5      -0.7391      1.00000
      6       0.9001      1.00000
      7       1.6258      1.00000
      8       4.0377     -0.00000
      9       4.2885     -0.00000
     10       7.0584     -0.00000
     11       7.5540     -0.00000
     12       9.7162      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3240      1.00000
      2      -8.9147      1.00000
      3      -6.9476      1.00000
      4      -4.0307      1.00000
      5      -0.7818      1.00000
      6       3.1456     -0.00043
      7       5.4588     -0.00000
      8       7.3976     -0.00000
      9       7.5588     -0.00000
     10       9.2471      0.00000
     11       9.2510      0.00000
     12      10.2583      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3240      1.00000
      2      -8.9147      1.00000
      3      -6.9476      1.00000
      4      -4.0307      1.00000
      5      -0.7818      1.00000
      6       3.1456     -0.00043
      7       5.4588     -0.00000
      8       7.3976     -0.00000
      9       7.5588     -0.00000
     10       9.2471      0.00000
     11       9.2510      0.00000
     12      10.2587      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3240      1.00000
      2      -8.9147      1.00000
      3      -6.9476      1.00000
      4      -4.0307      1.00000
      5      -0.7818      1.00000
      6       3.1456     -0.00043
      7       5.4588     -0.00000
      8       7.3976     -0.00000
      9       7.5588     -0.00000
     10       9.2471      0.00000
     11       9.2510      0.00000
     12      10.2574      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8430      1.00000
      2      -7.4250      1.00000
      3      -5.4494      1.00000
      4      -2.5149      1.00000
      5       0.6776      1.00000
      6       4.0049     -0.00000
      7       4.9029     -0.00000
      8       5.8864     -0.00000
      9       6.7041     -0.00000
     10       7.4584     -0.00000
     11       7.5936     -0.00000
     12       8.7567      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8430      1.00000
      2      -7.4250      1.00000
      3      -5.4494      1.00000
      4      -2.5149      1.00000
      5       0.6776      1.00000
      6       4.0049     -0.00000
      7       4.9029     -0.00000
      8       5.8864     -0.00000
      9       6.7041     -0.00000
     10       7.4584     -0.00000
     11       7.5936     -0.00000
     12       8.7567      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8430      1.00000
      2      -7.4250      1.00000
      3      -5.4494      1.00000
      4      -2.5149      1.00000
      5       0.6776      1.00000
      6       4.0049     -0.00000
      7       4.9029     -0.00000
      8       5.8864     -0.00000
      9       6.7041     -0.00000
     10       7.4584     -0.00000
     11       7.5936     -0.00000
     12       8.7567      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8430      1.00000
      2      -7.4250      1.00000
      3      -5.4494      1.00000
      4      -2.5149      1.00000
      5       0.6776      1.00000
      6       4.0049     -0.00000
      7       4.9029     -0.00000
      8       5.8864     -0.00000
      9       6.7041     -0.00000
     10       7.4584     -0.00000
     11       7.5936     -0.00000
     12       8.7567      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8430      1.00000
      2      -7.4250      1.00000
      3      -5.4494      1.00000
      4      -2.5149      1.00000
      5       0.6776      1.00000
      6       4.0049     -0.00000
      7       4.9029     -0.00000
      8       5.8864     -0.00000
      9       6.7041     -0.00000
     10       7.4584     -0.00000
     11       7.5936     -0.00000
     12       8.7567      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8430      1.00000
      2      -7.4250      1.00000
      3      -5.4494      1.00000
      4      -2.5149      1.00000
      5       0.6776      1.00000
      6       4.0049     -0.00000
      7       4.9029     -0.00000
      8       5.8864     -0.00000
      9       6.7041     -0.00000
     10       7.4584     -0.00000
     11       7.5936     -0.00000
     12       8.7567      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6157      1.00000
      2      -5.1862      1.00000
      3      -3.2150      1.00000
      4      -0.4938      1.00000
      5       0.1861      1.00000
      6       1.6340      1.00000
      7       3.0302     -0.00506
      8       3.5715     -0.00000
      9       5.8276     -0.00000
     10       6.4536     -0.00000
     11       6.9456     -0.00000
     12       8.0539     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6157      1.00000
      2      -5.1862      1.00000
      3      -3.2150      1.00000
      4      -0.4938      1.00000
      5       0.1861      1.00000
      6       1.6340      1.00000
      7       3.0302     -0.00506
      8       3.5715     -0.00000
      9       5.8276     -0.00000
     10       6.4536     -0.00000
     11       6.9456     -0.00000
     12       8.0539     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6157      1.00000
      2      -5.1862      1.00000
      3      -3.2150      1.00000
      4      -0.4938      1.00000
      5       0.1861      1.00000
      6       1.6340      1.00000
      7       3.0302     -0.00506
      8       3.5715     -0.00000
      9       5.8276     -0.00000
     10       6.4536     -0.00000
     11       6.9456     -0.00000
     12       8.0539     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6157      1.00000
      2      -5.1862      1.00000
      3      -3.2150      1.00000
      4      -0.4938      1.00000
      5       0.1861      1.00000
      6       1.6340      1.00000
      7       3.0302     -0.00506
      8       3.5715     -0.00000
      9       5.8276     -0.00000
     10       6.4536     -0.00000
     11       6.9456     -0.00000
     12       8.0539     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6157      1.00000
      2      -5.1862      1.00000
      3      -3.2150      1.00000
      4      -0.4938      1.00000
      5       0.1861      1.00000
      6       1.6340      1.00000
      7       3.0302     -0.00506
      8       3.5715     -0.00000
      9       5.8276     -0.00000
     10       6.4536     -0.00000
     11       6.9456     -0.00000
     12       8.0539     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6157      1.00000
      2      -5.1862      1.00000
      3      -3.2150      1.00000
      4      -0.4938      1.00000
      5       0.1861      1.00000
      6       1.6340      1.00000
      7       3.0302     -0.00506
      8       3.5715     -0.00000
      9       5.8276     -0.00000
     10       6.4536     -0.00000
     11       6.9456     -0.00000
     12       8.0539     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6602      1.00000
      2      -3.6205      1.00000
      3      -2.2605      1.00000
      4      -2.2193      1.00000
      5      -0.5938      1.00000
      6       0.2889      1.00000
      7       2.6734      0.22272
      8       3.0163     -0.00647
      9       5.3491     -0.00000
     10       5.9470     -0.00000
     11       6.3066     -0.00000
     12       7.5659     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6602      1.00000
      2      -3.6205      1.00000
      3      -2.2605      1.00000
      4      -2.2193      1.00000
      5      -0.5938      1.00000
      6       0.2889      1.00000
      7       2.6734      0.22272
      8       3.0163     -0.00647
      9       5.3491     -0.00000
     10       5.9470     -0.00000
     11       6.3066     -0.00000
     12       7.5659     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6602      1.00000
      2      -3.6205      1.00000
      3      -2.2605      1.00000
      4      -2.2193      1.00000
      5      -0.5938      1.00000
      6       0.2889      1.00000
      7       2.6734      0.22272
      8       3.0163     -0.00647
      9       5.3491     -0.00000
     10       5.9470     -0.00000
     11       6.3066     -0.00000
     12       7.5659     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9882      1.00000
      2      -5.5599      1.00000
      3      -3.5851      1.00000
      4      -0.6893      1.00000
      5       2.1080      1.00129
      6       2.9790     -0.01157
      7       3.3297     -0.00000
      8       4.4120     -0.00000
      9       4.4459     -0.00000
     10       5.8761     -0.00000
     11       6.6125     -0.00000
     12       6.7140     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9882      1.00000
      2      -5.5599      1.00000
      3      -3.5851      1.00000
      4      -0.6893      1.00000
      5       2.1080      1.00129
      6       2.9790     -0.01157
      7       3.3297     -0.00000
      8       4.4120     -0.00000
      9       4.4459     -0.00000
     10       5.8761     -0.00000
     11       6.6125     -0.00000
     12       6.7140     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9882      1.00000
      2      -5.5599      1.00000
      3      -3.5851      1.00000
      4      -0.6893      1.00000
      5       2.1080      1.00129
      6       2.9790     -0.01157
      7       3.3297     -0.00000
      8       4.4120     -0.00000
      9       4.4459     -0.00000
     10       5.8761     -0.00000
     11       6.6125     -0.00000
     12       6.7140     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3851      1.00000
      2      -2.9556      1.00000
      3      -1.0729      1.00000
      4      -1.0708      1.00000
      5       0.3425      1.00000
      6       1.7395      1.00000
      7       2.2258      1.01132
      8       2.5849      0.57649
      9       3.8940     -0.00000
     10       5.1563     -0.00000
     11       5.4086     -0.00000
     12       5.9547     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3851      1.00000
      2      -2.9556      1.00000
      3      -1.0729      1.00000
      4      -1.0708      1.00000
      5       0.3425      1.00000
      6       1.7395      1.00000
      7       2.2258      1.01132
      8       2.5849      0.57649
      9       3.8940     -0.00000
     10       5.1563     -0.00000
     11       5.4086     -0.00000
     12       5.9547     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3851      1.00000
      2      -2.9556      1.00000
      3      -1.0729      1.00000
      4      -1.0708      1.00000
      5       0.3425      1.00000
      6       1.7395      1.00000
      7       2.2258      1.01132
      8       2.5849      0.57649
      9       3.8940     -0.00000
     10       5.1563     -0.00000
     11       5.4086     -0.00000
     12       5.9547     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3851      1.00000
      2      -2.9556      1.00000
      3      -1.0729      1.00000
      4      -1.0708      1.00000
      5       0.3425      1.00000
      6       1.7395      1.00000
      7       2.2258      1.01132
      8       2.5849      0.57649
      9       3.8940     -0.00000
     10       5.1563     -0.00000
     11       5.4086     -0.00000
     12       5.9547     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3851      1.00000
      2      -2.9556      1.00000
      3      -1.0729      1.00000
      4      -1.0708      1.00000
      5       0.3425      1.00000
      6       1.7395      1.00000
      7       2.2258      1.01132
      8       2.5849      0.57649
      9       3.8940     -0.00000
     10       5.1563     -0.00000
     11       5.4086     -0.00000
     12       5.9547     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3851      1.00000
      2      -2.9556      1.00000
      3      -1.0729      1.00000
      4      -1.0708      1.00000
      5       0.3425      1.00000
      6       1.7395      1.00000
      7       2.2258      1.01132
      8       2.5849      0.57649
      9       3.8940     -0.00000
     10       5.1563     -0.00000
     11       5.4086     -0.00000
     12       5.9547     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4972      1.00000
      2      -1.3990      1.00000
      3      -1.3989      1.00000
      4      -0.1110      1.00000
      5      -0.1058      1.00000
      6      -0.0319      1.00000
      7       1.6123      1.00000
      8       1.6133      1.00000
      9       3.1071     -0.00106
     10       4.9173     -0.00000
     11       5.3110     -0.00000
     12       5.3149     -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
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.783   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.560  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.499 -61.694   0.000   0.029  -0.000  -0.000  -0.040   0.000
-61.694  32.954  -0.000  -0.024   0.000   0.000   0.023  -0.000
  0.000  -0.000   2.127   0.000  -0.000  -0.330  -0.000   0.000
  0.029  -0.024   0.000   1.664  -0.000  -0.000  -0.256  -0.000
 -0.000   0.000  -0.000  -0.000   2.127   0.000   0.000  -0.330
 -0.000   0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.040   0.023  -0.000  -0.256   0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.330  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.077   0.041   0.000   0.008  -0.000  -0.000  -0.001   0.000
  0.041  -0.021  -0.000  -0.004   0.000   0.000   0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.004   0.000  -0.001   0.000  -0.000   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
 -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     80.4179: real time     80.9847
    FORNL :  cpu time      0.3289: real time      0.3337
    FORCOR:  cpu time      1.8787: real time      1.8897
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.123E-06 0.390E-06 0.157E+03   0.428E-13 0.292E-13 -.156E+03   -.337E-07 -.304E-06 -.137E+01
   0.102E-05 -.392E-06 0.540E+02   -.145E-12 -.891E-13 -.537E+02   -.100E-05 0.635E-06 -.329E+00
   -.280E-06 -.324E-06 -.539E+02   0.147E-12 0.930E-13 0.536E+02   0.863E-07 -.330E-06 0.311E+00
   -.977E-07 -.751E-06 -.158E+03   -.435E-13 -.283E-13 0.156E+03   0.152E-06 0.615E-06 0.141E+01
 -----------------------------------------------------------------------------------------------
   -.569E-06 -.174E-05 -.670E-02   0.721E-15 0.484E-14 -.284E-13   -.800E-06 0.616E-06 0.178E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.011696
      1.42873      0.82488      2.34708        -0.000001     -0.000000     -0.000841
      2.85746      1.64976      4.61066        -0.000000     -0.000001     -0.008343
      0.00000      0.00000      6.95287         0.000000      0.000000     -0.002512
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.012719


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88523655 eV

  energy  without entropy=      -10.87882554  energy(sigma->0) =      -10.88309954
 
 d Force = 0.1257895E-03[ 0.738E-04, 0.178E-03]  d Energy = 0.1401136E-03-0.143E-04
 d Force =-0.1229453E+01[-0.123E+01,-0.123E+01]  d Ewald  =-0.1229453E+01 0.335E-07


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


    POTLOK:  cpu time      1.8734: real time      1.8844


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.370E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.5748
 eigenvalue spectrum of G is 11.5748


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


    WAVPRE:  cpu time      0.0054: real time      0.0422
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0335: real time      0.0337
    POTLOK:  cpu time      1.8805: real time      1.8917
    EDDIAG:  cpu time     97.6549: real time     98.4327
    CHARGE:  cpu time      0.1324: real time      0.1337
 writing wavefunctions
     LOOP+:  cpu time   1379.7031: real time   1390.9799


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6483
    SETDIJ:  cpu time      1.2371: real time      1.2424
    TRIAL :  cpu time     97.5026: real time     98.3025
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.5206: real time    100.3333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4178920E-03  (-0.1604119E-03)
 number of electron      12.0000000 magnetization      -0.0058675
 augmentation part       -0.0002610 magnetization       0.0000161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.21522173
  -exchange      EXHF   =        26.55912966
  -V(xc)+E(xc)   XCENC  =       -66.86529939
  PAW double counting   =     80457.23691311   -80376.47327083
  entropy T*S    EENTRO =        -0.00644402
  eigenvalues    EBANDS =       -35.19968718
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88481159 eV

  energy without entropy =      -10.87836757  energy(sigma->0) =      -10.88266358
  exchange ACFDT corr.  =        -0.00753272  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2387: real time      1.2441
    TRIAL :  cpu time     97.6841: real time     98.4775
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1327: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.7017: real time    100.5073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401895E-03  (-0.1510318E-03)
 number of electron      12.0000000 magnetization      -0.0059114
 augmentation part       -0.0002563 magnetization       0.0000163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.30427461
  -exchange      EXHF   =        26.55993901
  -V(xc)+E(xc)   XCENC  =       -66.86502800
  PAW double counting   =     80459.71312008   -80378.94950815
  entropy T*S    EENTRO =        -0.00644939
  eigenvalues    EBANDS =       -35.11182233
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88495178 eV

  energy without entropy =      -10.87850239  energy(sigma->0) =      -10.88280198
  exchange ACFDT corr.  =        -0.00753171  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2355: real time      1.2407
    TRIAL :  cpu time     97.6473: real time     98.4444
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time     99.6608: real time    100.4699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271876E-03  (-0.1007899E-03)
 number of electron      12.0000000 magnetization      -0.0059654
 augmentation part       -0.0002512 magnetization       0.0000164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.36978424
  -exchange      EXHF   =        26.56066013
  -V(xc)+E(xc)   XCENC  =       -66.86478635
  PAW double counting   =     80462.39993583   -80381.63628173
  entropy T*S    EENTRO =        -0.00645641
  eigenvalues    EBANDS =       -35.04743947
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88507897 eV

  energy without entropy =      -10.87862256  energy(sigma->0) =      -10.88292683
  exchange ACFDT corr.  =        -0.00753311  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2392: real time      1.2446
    TRIAL :  cpu time     97.4461: real time     98.2402
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1322: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.4628: real time    100.2691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8500824E-04  (-0.6288777E-04)
 number of electron      12.0000000 magnetization      -0.0060251
 augmentation part       -0.0002464 magnetization       0.0000167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.37701746
  -exchange      EXHF   =        26.56095571
  -V(xc)+E(xc)   XCENC  =       -66.86469183
  PAW double counting   =     80464.13568329   -80383.37201663
  entropy T*S    EENTRO =        -0.00646270
  eigenvalues    EBANDS =       -35.04068689
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88516398 eV

  energy without entropy =      -10.87870128  energy(sigma->0) =      -10.88300974
  exchange ACFDT corr.  =        -0.00753725  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2317: real time      1.2370
    TRIAL :  cpu time     97.9130: real time     98.7095
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1331: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time     99.9238: real time    100.7324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5274994E-04  (-0.3802028E-04)
 number of electron      12.0000000 magnetization      -0.0060877
 augmentation part       -0.0002427 magnetization       0.0000169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.35329716
  -exchange      EXHF   =        26.56093895
  -V(xc)+E(xc)   XCENC  =       -66.86470200
  PAW double counting   =     80464.92352809   -80384.15984165
  entropy T*S    EENTRO =        -0.00646684
  eigenvalues    EBANDS =       -35.06444651
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88521673 eV

  energy without entropy =      -10.87874988  energy(sigma->0) =      -10.88306111
  exchange ACFDT corr.  =        -0.00754191  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2156: real time      1.2209
    TRIAL :  cpu time     97.7290: real time     98.5259
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1327: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.7226: real time    100.5315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3219629E-04  (-0.2398694E-04)
 number of electron      12.0000000 magnetization      -0.0061519
 augmentation part       -0.0002401 magnetization       0.0000171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.33480698
  -exchange      EXHF   =        26.56083895
  -V(xc)+E(xc)   XCENC  =       -66.86473857
  PAW double counting   =     80465.15959570   -80384.39588477
  entropy T*S    EENTRO =        -0.00646929
  eigenvalues    EBANDS =       -35.08285265
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88524892 eV

  energy without entropy =      -10.87877963  energy(sigma->0) =      -10.88309249
  exchange ACFDT corr.  =        -0.00754526  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2380: real time      1.2435
    TRIAL :  cpu time     97.7308: real time     98.5216
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1329: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     99.7470: real time    100.5501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2054889E-04  (-0.1550630E-04)
 number of electron      12.0000000 magnetization      -0.0062176
 augmentation part       -0.0002385 magnetization       0.0000173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.33303304
  -exchange      EXHF   =        26.56077867
  -V(xc)+E(xc)   XCENC  =       -66.86476018
  PAW double counting   =     80465.07076404   -80384.30701559
  entropy T*S    EENTRO =        -0.00647136
  eigenvalues    EBANDS =       -35.08460032
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88526947 eV

  energy without entropy =      -10.87879811  energy(sigma->0) =      -10.88311235
  exchange ACFDT corr.  =        -0.00754727  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2386: real time      1.2440
    TRIAL :  cpu time     97.5688: real time     98.3690
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1328: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     99.5857: real time    100.3982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337305E-04  (-0.9952518E-05)
 number of electron      12.0000000 magnetization      -0.0062846
 augmentation part       -0.0002373 magnetization       0.0000174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.33839023
  -exchange      EXHF   =        26.56076247
  -V(xc)+E(xc)   XCENC  =       -66.86476621
  PAW double counting   =     80464.86179817   -80384.09803467
  entropy T*S    EENTRO =        -0.00647392
  eigenvalues    EBANDS =       -35.07924726
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88528284 eV

  energy without entropy =      -10.87880893  energy(sigma->0) =      -10.88312487
  exchange ACFDT corr.  =        -0.00754900  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2361: real time      1.2413
    TRIAL :  cpu time     97.6665: real time     98.4603
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     97.7563: real time     98.5406
    CHARGE:  cpu time      0.1320: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time    197.4368: real time    199.0269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8761606E-05  (-0.6657829E-05)
 number of electron      12.0000000 magnetization      -0.0063528
 augmentation part       -0.0002360 magnetization       0.0000176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.16963309
  -Hartree energ DENC   =      -520.34073961
  -exchange      EXHF   =        26.56076042
  -V(xc)+E(xc)   XCENC  =       -66.86476753
  PAW double counting   =     80464.86793684   -80384.10416045
  entropy T*S    EENTRO =        -0.00647689
  eigenvalues    EBANDS =       -35.07691442
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88529161 eV

  energy without entropy =      -10.87881472  energy(sigma->0) =      -10.88313264
  exchange ACFDT corr.  =        -0.00755118  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8832


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4801       2 -70.3729       3 -70.3724       4 -70.4783
 
 
 
 E-fermi :   2.6039     XC(G=0):  -4.7680     alpha+bet : -8.1680

 Fermi energy:         2.6038705067

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4340      1.00000
      2     -10.0294      1.00000
      3      -8.0685      1.00000
      4      -5.1727      1.00000
      5      -1.9064      1.00000
      6       2.0731      1.00055
      7       4.5310     -0.00000
      8       6.5235     -0.00000
      9       6.7410     -0.00000
     10      10.8584      0.00000
     11      10.8821      0.00000
     12      15.4515      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0641      1.00000
      2      -9.6575      1.00000
      3      -7.6937      1.00000
      4      -4.7883      1.00000
      5      -1.5282      1.00000
      6       2.4470      0.98722
      7       4.8478     -0.00000
      8       6.8307     -0.00000
      9       7.0400     -0.00000
     10      10.9049      0.00000
     11      11.1427      0.00000
     12      11.5529      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0641      1.00000
      2      -9.6575      1.00000
      3      -7.6937      1.00000
      4      -4.7883      1.00000
      5      -1.5282      1.00000
      6       2.4470      0.98722
      7       4.8478     -0.00000
      8       6.8307     -0.00000
      9       7.0400     -0.00000
     10      10.9049      0.00000
     11      11.1427      0.00000
     12      11.5529      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0641      1.00000
      2      -9.6575      1.00000
      3      -7.6937      1.00000
      4      -4.7883      1.00000
      5      -1.5282      1.00000
      6       2.4470      0.98722
      7       4.8478     -0.00000
      8       6.8307     -0.00000
      9       7.0400     -0.00000
     10      10.9049      0.00000
     11      11.1427      0.00000
     12      11.5529      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9542      1.00000
      2      -8.5413      1.00000
      3      -6.5695      1.00000
      4      -3.6410      1.00000
      5      -0.4060      1.00000
      6       3.4728     -0.00000
      7       5.6885     -0.00000
      8       6.5841     -0.00000
      9       7.7350     -0.00000
     10       7.8821     -0.00000
     11       8.1223      0.00000
     12       9.5411      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9542      1.00000
      2      -8.5413      1.00000
      3      -6.5695      1.00000
      4      -3.6410      1.00000
      5      -0.4060      1.00000
      6       3.4728     -0.00000
      7       5.6885     -0.00000
      8       6.5841     -0.00000
      9       7.7350     -0.00000
     10       7.8821     -0.00000
     11       8.1223      0.00000
     12       9.5411      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9542      1.00000
      2      -8.5413      1.00000
      3      -6.5695      1.00000
      4      -3.6410      1.00000
      5      -0.4060      1.00000
      6       3.4728     -0.00000
      7       5.6885     -0.00000
      8       6.5841     -0.00000
      9       7.7350     -0.00000
     10       7.8821     -0.00000
     11       8.1223      0.00000
     12       9.5411      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1014      1.00000
      2      -6.6774      1.00000
      3      -4.6971      1.00000
      4      -1.7660      1.00000
      5       1.2055      1.00000
      6       2.1331      1.00213
      7       3.4551     -0.00000
      8       5.2159     -0.00000
      9       5.4231     -0.00000
     10       7.4063     -0.00000
     11       7.9120     -0.00000
     12       9.2794      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1014      1.00000
      2      -6.6774      1.00000
      3      -4.6971      1.00000
      4      -1.7660      1.00000
      5       1.2055      1.00000
      6       2.1331      1.00213
      7       3.4551     -0.00000
      8       5.2159     -0.00000
      9       5.4231     -0.00000
     10       7.4063     -0.00000
     11       7.9120     -0.00000
     12       9.2787      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1014      1.00000
      2      -6.6774      1.00000
      3      -4.6971      1.00000
      4      -1.7660      1.00000
      5       1.2055      1.00000
      6       2.1331      1.00213
      7       3.4551     -0.00000
      8       5.2159     -0.00000
      9       5.4231     -0.00000
     10       7.4063     -0.00000
     11       7.9120     -0.00000
     12       9.2984      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4993      1.00000
      2      -4.0677      1.00000
      3      -2.1773      1.00000
      4      -2.1411      1.00000
      5      -0.7373      1.00000
      6       0.9055      1.00000
      7       1.6331      1.00000
      8       4.0428     -0.00000
      9       4.2963     -0.00000
     10       7.0631     -0.00000
     11       7.5605     -0.00000
     12       9.7155      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4993      1.00000
      2      -4.0677      1.00000
      3      -2.1773      1.00000
      4      -2.1411      1.00000
      5      -0.7373      1.00000
      6       0.9055      1.00000
      7       1.6331      1.00000
      8       4.0428     -0.00000
      9       4.2963     -0.00000
     10       7.0631     -0.00000
     11       7.5605     -0.00000
     12       9.7155      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4993      1.00000
      2      -4.0677      1.00000
      3      -2.1773      1.00000
      4      -2.1411      1.00000
      5      -0.7373      1.00000
      6       0.9055      1.00000
      7       1.6331      1.00000
      8       4.0428     -0.00000
      9       4.2963     -0.00000
     10       7.0631     -0.00000
     11       7.5605     -0.00000
     12       9.7155      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3243      1.00000
      2      -8.9135      1.00000
      3      -6.9443      1.00000
      4      -4.0226      1.00000
      5      -0.7774      1.00000
      6       3.1538     -0.00036
      7       5.4609     -0.00000
      8       7.3982     -0.00000
      9       7.5613     -0.00000
     10       9.2471      0.00000
     11       9.2501      0.00000
     12      10.2580      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3243      1.00000
      2      -8.9135      1.00000
      3      -6.9443      1.00000
      4      -4.0226      1.00000
      5      -0.7774      1.00000
      6       3.1538     -0.00036
      7       5.4609     -0.00000
      8       7.3982     -0.00000
      9       7.5613     -0.00000
     10       9.2471      0.00000
     11       9.2501      0.00000
     12      10.2582      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3243      1.00000
      2      -8.9135      1.00000
      3      -6.9443      1.00000
      4      -4.0226      1.00000
      5      -0.7774      1.00000
      6       3.1538     -0.00036
      7       5.4609     -0.00000
      8       7.3982     -0.00000
      9       7.5613     -0.00000
     10       9.2471      0.00000
     11       9.2501      0.00000
     12      10.2580      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8432      1.00000
      2      -7.4237      1.00000
      3      -5.4461      1.00000
      4      -2.5065      1.00000
      5       0.6819      1.00000
      6       4.0073     -0.00000
      7       4.9070     -0.00000
      8       5.8876     -0.00000
      9       6.7060     -0.00000
     10       7.4590     -0.00000
     11       7.5947     -0.00000
     12       8.7584      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8432      1.00000
      2      -7.4237      1.00000
      3      -5.4461      1.00000
      4      -2.5065      1.00000
      5       0.6819      1.00000
      6       4.0073     -0.00000
      7       4.9070     -0.00000
      8       5.8876     -0.00000
      9       6.7060     -0.00000
     10       7.4590     -0.00000
     11       7.5947     -0.00000
     12       8.7584      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8432      1.00000
      2      -7.4237      1.00000
      3      -5.4461      1.00000
      4      -2.5065      1.00000
      5       0.6819      1.00000
      6       4.0073     -0.00000
      7       4.9070     -0.00000
      8       5.8876     -0.00000
      9       6.7060     -0.00000
     10       7.4590     -0.00000
     11       7.5947     -0.00000
     12       8.7584      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8432      1.00000
      2      -7.4237      1.00000
      3      -5.4461      1.00000
      4      -2.5065      1.00000
      5       0.6819      1.00000
      6       4.0073     -0.00000
      7       4.9070     -0.00000
      8       5.8876     -0.00000
      9       6.7060     -0.00000
     10       7.4590     -0.00000
     11       7.5947     -0.00000
     12       8.7584      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8432      1.00000
      2      -7.4237      1.00000
      3      -5.4461      1.00000
      4      -2.5065      1.00000
      5       0.6819      1.00000
      6       4.0073     -0.00000
      7       4.9070     -0.00000
      8       5.8876     -0.00000
      9       6.7060     -0.00000
     10       7.4590     -0.00000
     11       7.5947     -0.00000
     12       8.7584      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8432      1.00000
      2      -7.4237      1.00000
      3      -5.4461      1.00000
      4      -2.5065      1.00000
      5       0.6819      1.00000
      6       4.0073     -0.00000
      7       4.9070     -0.00000
      8       5.8876     -0.00000
      9       6.7060     -0.00000
     10       7.4590     -0.00000
     11       7.5947     -0.00000
     12       8.7584      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6160      1.00000
      2      -5.1848      1.00000
      3      -3.2115      1.00000
      4      -0.4876      1.00000
      5       0.1881      1.00000
      6       1.6352      1.00000
      7       3.0350     -0.00472
      8       3.5750     -0.00000
      9       5.8312     -0.00000
     10       6.4597     -0.00000
     11       6.9499     -0.00000
     12       8.0562     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6160      1.00000
      2      -5.1848      1.00000
      3      -3.2115      1.00000
      4      -0.4876      1.00000
      5       0.1881      1.00000
      6       1.6352      1.00000
      7       3.0350     -0.00472
      8       3.5750     -0.00000
      9       5.8312     -0.00000
     10       6.4597     -0.00000
     11       6.9499     -0.00000
     12       8.0562     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6160      1.00000
      2      -5.1848      1.00000
      3      -3.2115      1.00000
      4      -0.4876      1.00000
      5       0.1881      1.00000
      6       1.6352      1.00000
      7       3.0350     -0.00472
      8       3.5750     -0.00000
      9       5.8312     -0.00000
     10       6.4597     -0.00000
     11       6.9499     -0.00000
     12       8.0562     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6160      1.00000
      2      -5.1848      1.00000
      3      -3.2115      1.00000
      4      -0.4876      1.00000
      5       0.1881      1.00000
      6       1.6352      1.00000
      7       3.0350     -0.00472
      8       3.5750     -0.00000
      9       5.8312     -0.00000
     10       6.4597     -0.00000
     11       6.9499     -0.00000
     12       8.0562     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6160      1.00000
      2      -5.1848      1.00000
      3      -3.2115      1.00000
      4      -0.4876      1.00000
      5       0.1881      1.00000
      6       1.6352      1.00000
      7       3.0350     -0.00472
      8       3.5750     -0.00000
      9       5.8312     -0.00000
     10       6.4597     -0.00000
     11       6.9499     -0.00000
     12       8.0562     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6160      1.00000
      2      -5.1848      1.00000
      3      -3.2115      1.00000
      4      -0.4876      1.00000
      5       0.1881      1.00000
      6       1.6352      1.00000
      7       3.0350     -0.00472
      8       3.5750     -0.00000
      9       5.8312     -0.00000
     10       6.4597     -0.00000
     11       6.9499     -0.00000
     12       8.0562     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6598      1.00000
      2      -3.6215      1.00000
      3      -2.2578      1.00000
      4      -2.2190      1.00000
      5      -0.5916      1.00000
      6       0.2933      1.00000
      7       2.6853      0.18701
      8       3.0225     -0.00593
      9       5.3535     -0.00000
     10       5.9504     -0.00000
     11       6.3073     -0.00000
     12       7.5675     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6598      1.00000
      2      -3.6215      1.00000
      3      -2.2578      1.00000
      4      -2.2190      1.00000
      5      -0.5916      1.00000
      6       0.2933      1.00000
      7       2.6853      0.18702
      8       3.0225     -0.00593
      9       5.3535     -0.00000
     10       5.9504     -0.00000
     11       6.3073     -0.00000
     12       7.5675     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6598      1.00000
      2      -3.6215      1.00000
      3      -2.2578      1.00000
      4      -2.2190      1.00000
      5      -0.5916      1.00000
      6       0.2933      1.00000
      7       2.6853      0.18701
      8       3.0225     -0.00593
      9       5.3535     -0.00000
     10       5.9504     -0.00000
     11       6.3073     -0.00000
     12       7.5675     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9884      1.00000
      2      -5.5585      1.00000
      3      -3.5816      1.00000
      4      -0.6808      1.00000
      5       2.1113      1.00134
      6       2.9784     -0.01197
      7       3.3305     -0.00000
      8       4.4141     -0.00000
      9       4.4470     -0.00000
     10       5.8788     -0.00000
     11       6.6202     -0.00000
     12       6.7170     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9884      1.00000
      2      -5.5585      1.00000
      3      -3.5816      1.00000
      4      -0.6808      1.00000
      5       2.1113      1.00134
      6       2.9784     -0.01197
      7       3.3305     -0.00000
      8       4.4141     -0.00000
      9       4.4470     -0.00000
     10       5.8788     -0.00000
     11       6.6202     -0.00000
     12       6.7170     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9884      1.00000
      2      -5.5585      1.00000
      3      -3.5816      1.00000
      4      -0.6808      1.00000
      5       2.1113      1.00134
      6       2.9784     -0.01197
      7       3.3305     -0.00000
      8       4.4141     -0.00000
      9       4.4470     -0.00000
     10       5.8788     -0.00000
     11       6.6202     -0.00000
     12       6.7170     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3853      1.00000
      2      -2.9540      1.00000
      3      -1.0724      1.00000
      4      -1.0680      1.00000
      5       0.3448      1.00000
      6       1.7431      1.00000
      7       2.2276      1.01141
      8       2.5906      0.55894
      9       3.8965     -0.00000
     10       5.1612     -0.00000
     11       5.4137     -0.00000
     12       5.9604     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3853      1.00000
      2      -2.9540      1.00000
      3      -1.0724      1.00000
      4      -1.0680      1.00000
      5       0.3448      1.00000
      6       1.7431      1.00000
      7       2.2276      1.01141
      8       2.5906      0.55894
      9       3.8965     -0.00000
     10       5.1612     -0.00000
     11       5.4137     -0.00000
     12       5.9604     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3853      1.00000
      2      -2.9540      1.00000
      3      -1.0724      1.00000
      4      -1.0680      1.00000
      5       0.3448      1.00000
      6       1.7431      1.00000
      7       2.2276      1.01141
      8       2.5906      0.55893
      9       3.8965     -0.00000
     10       5.1612     -0.00000
     11       5.4137     -0.00000
     12       5.9604     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3853      1.00000
      2      -2.9540      1.00000
      3      -1.0724      1.00000
      4      -1.0680      1.00000
      5       0.3448      1.00000
      6       1.7431      1.00000
      7       2.2276      1.01141
      8       2.5906      0.55893
      9       3.8965     -0.00000
     10       5.1612     -0.00000
     11       5.4137     -0.00000
     12       5.9604     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3853      1.00000
      2      -2.9540      1.00000
      3      -1.0724      1.00000
      4      -1.0680      1.00000
      5       0.3448      1.00000
      6       1.7431      1.00000
      7       2.2276      1.01141
      8       2.5906      0.55893
      9       3.8965     -0.00000
     10       5.1612     -0.00000
     11       5.4137     -0.00000
     12       5.9604     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3853      1.00000
      2      -2.9540      1.00000
      3      -1.0724      1.00000
      4      -1.0680      1.00000
      5       0.3448      1.00000
      6       1.7431      1.00000
      7       2.2276      1.01141
      8       2.5906      0.55894
      9       3.8965     -0.00000
     10       5.1612     -0.00000
     11       5.4137     -0.00000
     12       5.9604     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4962      1.00000
      2      -1.3998      1.00000
      3      -1.3995      1.00000
      4      -0.1087      1.00000
      5      -0.1057      1.00000
      6      -0.0279      1.00000
      7       1.6143      1.00000
      8       1.6150      1.00000
      9       3.1121     -0.00097
     10       4.9279     -0.00000
     11       5.3194     -0.00000
     12       5.3217     -0.00000
 Fermi energy:         2.6038705067

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4369      1.00000
      2     -10.0321      1.00000
      3      -8.0721      1.00000
      4      -5.1771      1.00000
      5      -1.9093      1.00000
      6       2.0702      1.00052
      7       4.5300     -0.00000
      8       6.5227     -0.00000
      9       6.7397     -0.00000
     10      10.8572      0.00000
     11      10.8810      0.00000
     12      15.4830      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0671      1.00000
      2      -9.6602      1.00000
      3      -7.6973      1.00000
      4      -4.7927      1.00000
      5      -1.5311      1.00000
      6       2.4442      0.99058
      7       4.8468     -0.00000
      8       6.8299     -0.00000
      9       7.0386     -0.00000
     10      10.9035      0.00000
     11      11.1415      0.00000
     12      11.5510      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0671      1.00000
      2      -9.6602      1.00000
      3      -7.6973      1.00000
      4      -4.7927      1.00000
      5      -1.5311      1.00000
      6       2.4442      0.99058
      7       4.8468     -0.00000
      8       6.8299     -0.00000
      9       7.0386     -0.00000
     10      10.9035      0.00000
     11      11.1415      0.00000
     12      11.5510      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0671      1.00000
      2      -9.6602      1.00000
      3      -7.6973      1.00000
      4      -4.7927      1.00000
      5      -1.5311      1.00000
      6       2.4442      0.99058
      7       4.8468     -0.00000
      8       6.8299     -0.00000
      9       7.0386     -0.00000
     10      10.9035      0.00000
     11      11.1415      0.00000
     12      11.5510      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9572      1.00000
      2      -8.5441      1.00000
      3      -6.5733      1.00000
      4      -3.6456      1.00000
      5      -0.4090      1.00000
      6       3.4703     -0.00000
      7       5.6870     -0.00000
      8       6.5822     -0.00000
      9       7.7335     -0.00000
     10       7.8804     -0.00000
     11       8.1211      0.00000
     12       9.5380      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9572      1.00000
      2      -8.5441      1.00000
      3      -6.5733      1.00000
      4      -3.6456      1.00000
      5      -0.4090      1.00000
      6       3.4703     -0.00000
      7       5.6870     -0.00000
      8       6.5822     -0.00000
      9       7.7335     -0.00000
     10       7.8804     -0.00000
     11       8.1211      0.00000
     12       9.5380      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9572      1.00000
      2      -8.5441      1.00000
      3      -6.5733      1.00000
      4      -3.6456      1.00000
      5      -0.4090      1.00000
      6       3.4703     -0.00000
      7       5.6870     -0.00000
      8       6.5822     -0.00000
      9       7.7335     -0.00000
     10       7.8804     -0.00000
     11       8.1211      0.00000
     12       9.5380      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1046      1.00000
      2      -6.6805      1.00000
      3      -4.7012      1.00000
      4      -1.7712      1.00000
      5       1.2020      1.00000
      6       2.1307      1.00203
      7       3.4521     -0.00000
      8       5.2125     -0.00000
      9       5.4201     -0.00000
     10       7.4055     -0.00000
     11       7.9077     -0.00000
     12       9.2770      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1046      1.00000
      2      -6.6805      1.00000
      3      -4.7012      1.00000
      4      -1.7712      1.00000
      5       1.2020      1.00000
      6       2.1307      1.00203
      7       3.4521     -0.00000
      8       5.2125     -0.00000
      9       5.4201     -0.00000
     10       7.4055     -0.00000
     11       7.9077     -0.00000
     12       9.2770      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1046      1.00000
      2      -6.6805      1.00000
      3      -4.7012      1.00000
      4      -1.7712      1.00000
      5       1.2020      1.00000
      6       2.1307      1.00203
      7       3.4521     -0.00000
      8       5.2125     -0.00000
      9       5.4201     -0.00000
     10       7.4055     -0.00000
     11       7.9077     -0.00000
     12       9.2772      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5026      1.00000
      2      -4.0709      1.00000
      3      -2.1809      1.00000
      4      -2.1451      1.00000
      5      -0.7407      1.00000
      6       0.9021      1.00000
      7       1.6262      1.00000
      8       4.0388     -0.00000
      9       4.2918     -0.00000
     10       7.0601     -0.00000
     11       7.5580     -0.00000
     12       9.7128      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5026      1.00000
      2      -4.0709      1.00000
      3      -2.1809      1.00000
      4      -2.1451      1.00000
      5      -0.7407      1.00000
      6       0.9021      1.00000
      7       1.6262      1.00000
      8       4.0388     -0.00000
      9       4.2918     -0.00000
     10       7.0601     -0.00000
     11       7.5580     -0.00000
     12       9.7128      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5026      1.00000
      2      -4.0709      1.00000
      3      -2.1809      1.00000
      4      -2.1451      1.00000
      5      -0.7407      1.00000
      6       0.9021      1.00000
      7       1.6262      1.00000
      8       4.0388     -0.00000
      9       4.2918     -0.00000
     10       7.0601     -0.00000
     11       7.5580     -0.00000
     12       9.7128      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3272      1.00000
      2      -8.9163      1.00000
      3      -6.9481      1.00000
      4      -4.0272      1.00000
      5      -0.7803      1.00000
      6       3.1512     -0.00038
      7       5.4598     -0.00000
      8       7.3975     -0.00000
      9       7.5596     -0.00000
     10       9.2449      0.00000
     11       9.2480      0.00000
     12      10.2567      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3272      1.00000
      2      -8.9163      1.00000
      3      -6.9481      1.00000
      4      -4.0272      1.00000
      5      -0.7803      1.00000
      6       3.1512     -0.00038
      7       5.4598     -0.00000
      8       7.3975     -0.00000
      9       7.5596     -0.00000
     10       9.2449      0.00000
     11       9.2480      0.00000
     12      10.2569      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3272      1.00000
      2      -8.9163      1.00000
      3      -6.9481      1.00000
      4      -4.0272      1.00000
      5      -0.7803      1.00000
      6       3.1512     -0.00038
      7       5.4598     -0.00000
      8       7.3975     -0.00000
      9       7.5596     -0.00000
     10       9.2450      0.00000
     11       9.2480      0.00000
     12      10.2562      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8463      1.00000
      2      -7.4267      1.00000
      3      -5.4501      1.00000
      4      -2.5115      1.00000
      5       0.6788      1.00000
      6       4.0050     -0.00000
      7       4.9037     -0.00000
      8       5.8853     -0.00000
      9       6.7046     -0.00000
     10       7.4565     -0.00000
     11       7.5915     -0.00000
     12       8.7564      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8463      1.00000
      2      -7.4267      1.00000
      3      -5.4501      1.00000
      4      -2.5115      1.00000
      5       0.6788      1.00000
      6       4.0050     -0.00000
      7       4.9037     -0.00000
      8       5.8853     -0.00000
      9       6.7046     -0.00000
     10       7.4565     -0.00000
     11       7.5915     -0.00000
     12       8.7564      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8463      1.00000
      2      -7.4267      1.00000
      3      -5.4501      1.00000
      4      -2.5115      1.00000
      5       0.6788      1.00000
      6       4.0050     -0.00000
      7       4.9037     -0.00000
      8       5.8853     -0.00000
      9       6.7046     -0.00000
     10       7.4565     -0.00000
     11       7.5915     -0.00000
     12       8.7564      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8463      1.00000
      2      -7.4267      1.00000
      3      -5.4501      1.00000
      4      -2.5115      1.00000
      5       0.6788      1.00000
      6       4.0050     -0.00000
      7       4.9037     -0.00000
      8       5.8853     -0.00000
      9       6.7046     -0.00000
     10       7.4565     -0.00000
     11       7.5915     -0.00000
     12       8.7564      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8463      1.00000
      2      -7.4267      1.00000
      3      -5.4501      1.00000
      4      -2.5115      1.00000
      5       0.6788      1.00000
      6       4.0050     -0.00000
      7       4.9037     -0.00000
      8       5.8853     -0.00000
      9       6.7046     -0.00000
     10       7.4565     -0.00000
     11       7.5915     -0.00000
     12       8.7564      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8463      1.00000
      2      -7.4267      1.00000
      3      -5.4501      1.00000
      4      -2.5115      1.00000
      5       0.6788      1.00000
      6       4.0050     -0.00000
      7       4.9037     -0.00000
      8       5.8853     -0.00000
      9       6.7046     -0.00000
     10       7.4565     -0.00000
     11       7.5915     -0.00000
     12       8.7564      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6192      1.00000
      2      -5.1880      1.00000
      3      -3.2159      1.00000
      4      -0.4925      1.00000
      5       0.1839      1.00000
      6       1.6326      1.00000
      7       3.0310     -0.00505
      8       3.5708     -0.00000
      9       5.8278     -0.00000
     10       6.4559     -0.00000
     11       6.9466     -0.00000
     12       8.0539     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6192      1.00000
      2      -5.1880      1.00000
      3      -3.2159      1.00000
      4      -0.4925      1.00000
      5       0.1839      1.00000
      6       1.6326      1.00000
      7       3.0310     -0.00505
      8       3.5708     -0.00000
      9       5.8278     -0.00000
     10       6.4559     -0.00000
     11       6.9466     -0.00000
     12       8.0539     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6192      1.00000
      2      -5.1880      1.00000
      3      -3.2159      1.00000
      4      -0.4925      1.00000
      5       0.1839      1.00000
      6       1.6326      1.00000
      7       3.0310     -0.00505
      8       3.5708     -0.00000
      9       5.8278     -0.00000
     10       6.4559     -0.00000
     11       6.9466     -0.00000
     12       8.0539     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6192      1.00000
      2      -5.1880      1.00000
      3      -3.2159      1.00000
      4      -0.4925      1.00000
      5       0.1839      1.00000
      6       1.6326      1.00000
      7       3.0310     -0.00505
      8       3.5708     -0.00000
      9       5.8278     -0.00000
     10       6.4559     -0.00000
     11       6.9466     -0.00000
     12       8.0539     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6192      1.00000
      2      -5.1880      1.00000
      3      -3.2159      1.00000
      4      -0.4925      1.00000
      5       0.1839      1.00000
      6       1.6326      1.00000
      7       3.0310     -0.00505
      8       3.5708     -0.00000
      9       5.8278     -0.00000
     10       6.4559     -0.00000
     11       6.9466     -0.00000
     12       8.0539     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6192      1.00000
      2      -5.1880      1.00000
      3      -3.2159      1.00000
      4      -0.4925      1.00000
      5       0.1839      1.00000
      6       1.6326      1.00000
      7       3.0310     -0.00505
      8       3.5708     -0.00000
      9       5.8278     -0.00000
     10       6.4559     -0.00000
     11       6.9466     -0.00000
     12       8.0539     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6638      1.00000
      2      -3.6242      1.00000
      3      -2.2625      1.00000
      4      -2.2214      1.00000
      5      -0.5950      1.00000
      6       0.2884      1.00000
      7       2.6761      0.21561
      8       3.0197     -0.00621
      9       5.3486     -0.00000
     10       5.9486     -0.00000
     11       6.3044     -0.00000
     12       7.5644     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6638      1.00000
      2      -3.6242      1.00000
      3      -2.2625      1.00000
      4      -2.2214      1.00000
      5      -0.5950      1.00000
      6       0.2884      1.00000
      7       2.6761      0.21561
      8       3.0197     -0.00621
      9       5.3486     -0.00000
     10       5.9486     -0.00000
     11       6.3044     -0.00000
     12       7.5644     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6638      1.00000
      2      -3.6242      1.00000
      3      -2.2625      1.00000
      4      -2.2214      1.00000
      5      -0.5950      1.00000
      6       0.2884      1.00000
      7       2.6761      0.21561
      8       3.0197     -0.00621
      9       5.3486     -0.00000
     10       5.9486     -0.00000
     11       6.3044     -0.00000
     12       7.5644     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9917      1.00000
      2      -5.5617      1.00000
      3      -3.5860      1.00000
      4      -0.6862      1.00000
      5       2.1072      1.00123
      6       2.9755     -0.01244
      7       3.3279     -0.00000
      8       4.4099     -0.00000
      9       4.4443     -0.00000
     10       5.8753     -0.00000
     11       6.6173     -0.00000
     12       6.7136     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9917      1.00000
      2      -5.5617      1.00000
      3      -3.5860      1.00000
      4      -0.6862      1.00000
      5       2.1072      1.00123
      6       2.9755     -0.01244
      7       3.3279     -0.00000
      8       4.4099     -0.00000
      9       4.4443     -0.00000
     10       5.8753     -0.00000
     11       6.6173     -0.00000
     12       6.7136     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9917      1.00000
      2      -5.5617      1.00000
      3      -3.5860      1.00000
      4      -0.6862      1.00000
      5       2.1072      1.00123
      6       2.9755     -0.01244
      7       3.3279     -0.00000
      8       4.4099     -0.00000
      9       4.4443     -0.00000
     10       5.8753     -0.00000
     11       6.6173     -0.00000
     12       6.7136     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3888      1.00000
      2      -2.9576      1.00000
      3      -1.0761      1.00000
      4      -1.0727      1.00000
      5       0.3408      1.00000
      6       1.7396      1.00000
      7       2.2241      1.01087
      8       2.5834      0.58721
      9       3.8934     -0.00000
     10       5.1572     -0.00000
     11       5.4105     -0.00000
     12       5.9552     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3888      1.00000
      2      -2.9576      1.00000
      3      -1.0761      1.00000
      4      -1.0727      1.00000
      5       0.3408      1.00000
      6       1.7396      1.00000
      7       2.2241      1.01087
      8       2.5834      0.58721
      9       3.8934     -0.00000
     10       5.1572     -0.00000
     11       5.4105     -0.00000
     12       5.9552     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3888      1.00000
      2      -2.9576      1.00000
      3      -1.0761      1.00000
      4      -1.0727      1.00000
      5       0.3408      1.00000
      6       1.7396      1.00000
      7       2.2241      1.01087
      8       2.5834      0.58721
      9       3.8934     -0.00000
     10       5.1572     -0.00000
     11       5.4105     -0.00000
     12       5.9552     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3888      1.00000
      2      -2.9576      1.00000
      3      -1.0761      1.00000
      4      -1.0727      1.00000
      5       0.3408      1.00000
      6       1.7396      1.00000
      7       2.2241      1.01087
      8       2.5834      0.58721
      9       3.8934     -0.00000
     10       5.1572     -0.00000
     11       5.4105     -0.00000
     12       5.9552     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3888      1.00000
      2      -2.9576      1.00000
      3      -1.0761      1.00000
      4      -1.0727      1.00000
      5       0.3408      1.00000
      6       1.7396      1.00000
      7       2.2241      1.01087
      8       2.5834      0.58721
      9       3.8934     -0.00000
     10       5.1572     -0.00000
     11       5.4105     -0.00000
     12       5.9552     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3888      1.00000
      2      -2.9576      1.00000
      3      -1.0761      1.00000
      4      -1.0727      1.00000
      5       0.3408      1.00000
      6       1.7396      1.00000
      7       2.2241      1.01087
      8       2.5834      0.58721
      9       3.8934     -0.00000
     10       5.1572     -0.00000
     11       5.4105     -0.00000
     12       5.9552     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5009      1.00000
      2      -1.4030      1.00000
      3      -1.4029      1.00000
      4      -0.1124      1.00000
      5      -0.1094      1.00000
      6      -0.0343      1.00000
      7       1.6114      1.00000
      8       1.6121      1.00000
      9       3.1068     -0.00109
     10       4.9192     -0.00000
     11       5.3155     -0.00000
     12       5.3178     -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
  8.086  13.804  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.804  23.560  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.804  23.560   0.000  -0.004   0.000   0.000  -0.012   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.783   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.494 -61.692   0.000   0.036  -0.000  -0.000  -0.041   0.000
-61.692  32.953  -0.000  -0.028   0.000   0.000   0.023  -0.000
  0.000  -0.000   2.128   0.000  -0.000  -0.330  -0.000   0.000
  0.036  -0.028   0.000   1.666  -0.000  -0.000  -0.256  -0.000
 -0.000   0.000  -0.000  -0.000   2.128   0.000   0.000  -0.330
 -0.000   0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.041   0.023  -0.000  -0.256   0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.330  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.087   0.046   0.000   0.009   0.000  -0.000  -0.001  -0.000
  0.046  -0.024  -0.000  -0.005  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005   0.000  -0.002   0.000  -0.000   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
 -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     80.6648: real time     81.2471
    FORNL :  cpu time      0.3298: real time      0.3347
    FORCOR:  cpu time      1.8795: real time      1.8905
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.345E-06 0.138E-06 0.158E+03   0.427E-13 0.306E-13 -.156E+03   0.228E-06 -.220E-07 -.139E+01
   0.329E-06 -.357E-06 0.540E+02   -.155E-12 -.945E-13 -.537E+02   -.199E-06 0.458E-06 -.330E+00
   -.516E-06 -.829E-06 -.539E+02   0.163E-12 0.960E-13 0.536E+02   0.832E-06 0.725E-06 0.329E+00
   -.325E-06 -.195E-06 -.158E+03   -.502E-13 -.273E-13 0.156E+03   0.416E-06 0.942E-07 0.142E+01
 -----------------------------------------------------------------------------------------------
   -.190E-06 -.887E-06 -.862E-02   0.721E-15 0.484E-14 -.284E-13   0.128E-05 0.125E-05 0.251E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.009488
      1.42873      0.82488      2.34504         0.000000      0.000000      0.001180
      2.85746      1.64976      4.60694         0.000000     -0.000000     -0.006399
      0.00000      0.00000      6.94914         0.000000     -0.000000     -0.004268
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.018721


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88529161 eV

  energy  without entropy=      -10.87881472  energy(sigma->0) =      -10.88313264
 
 d Force = 0.3972238E-04[ 0.373E-04, 0.421E-04]  d Energy = 0.5505825E-04-0.153E-04
 d Force =-0.6739601E+00[-0.674E+00,-0.674E+00]  d Ewald  =-0.6739601E+00 0.647E-08


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


    POTLOK:  cpu time      1.8816: real time      1.8924


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.292E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.0504
 eigenvalue spectrum of G is  9.0504


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


    WAVPRE:  cpu time      0.0054: real time      0.0641
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0330: real time      0.0332
    POTLOK:  cpu time      1.8768: real time      1.8885
    EDDIAG:  cpu time     97.8988: real time     98.7279
    CHARGE:  cpu time      0.1324: real time      0.1337
 writing wavefunctions
     LOOP+:  cpu time   1179.8792: real time   1189.6101


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6488
    SETDIJ:  cpu time      1.2384: real time      1.2437
    TRIAL :  cpu time     97.5118: real time     98.3033
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.5318: real time    100.3361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2707049E-04  (-0.2228659E-04)
 number of electron      12.0000000 magnetization      -0.0068006
 augmentation part       -0.0002350 magnetization       0.0000187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.38222379
  -Hartree energ DENC   =      -520.47646999
  -exchange      EXHF   =        26.56172990
  -V(xc)+E(xc)   XCENC  =       -66.86448636
  PAW double counting   =     80469.12717075   -80388.36356106
  entropy T*S    EENTRO =        -0.00649836
  eigenvalues    EBANDS =       -35.15479663
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88525577 eV

  energy without entropy =      -10.87875741  energy(sigma->0) =      -10.88308965
  exchange ACFDT corr.  =        -0.00756576  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6486
    SETDIJ:  cpu time      1.2388: real time      1.2442
    TRIAL :  cpu time     97.6771: real time     98.4839
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1325: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.6942: real time    100.5134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1800132E-04  (-0.1705762E-04)
 number of electron      12.0000000 magnetization      -0.0068505
 augmentation part       -0.0002345 magnetization       0.0000190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.38222379
  -Hartree energ DENC   =      -520.53418279
  -exchange      EXHF   =        26.56212987
  -V(xc)+E(xc)   XCENC  =       -66.86435540
  PAW double counting   =     80470.00449120   -80389.24088090
  entropy T*S    EENTRO =        -0.00649904
  eigenvalues    EBANDS =       -35.09763434
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88527378 eV

  energy without entropy =      -10.87877474  energy(sigma->0) =      -10.88310743
  exchange ACFDT corr.  =        -0.00756390  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6489
    SETDIJ:  cpu time      1.2368: real time      1.2423
    TRIAL :  cpu time     98.0397: real time     98.8437
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time    100.0548: real time    100.8713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390850E-04  (-0.1251661E-04)
 number of electron      12.0000000 magnetization      -0.0069114
 augmentation part       -0.0002335 magnetization       0.0000191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.38222379
  -Hartree energ DENC   =      -520.57384451
  -exchange      EXHF   =        26.56245184
  -V(xc)+E(xc)   XCENC  =       -66.86425052
  PAW double counting   =     80470.66310154   -80389.89947728
  entropy T*S    EENTRO =        -0.00650171
  eigenvalues    EBANDS =       -35.05842667
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88528768 eV

  energy without entropy =      -10.87878597  energy(sigma->0) =      -10.88312045
  exchange ACFDT corr.  =        -0.00756355  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6487
    SETDIJ:  cpu time      1.2383: real time      1.2436
    TRIAL :  cpu time     97.7759: real time     98.5747
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time     99.7927: real time    100.6037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102801E-04  (-0.9292275E-05)
 number of electron      12.0000000 magnetization      -0.0069786
 augmentation part       -0.0002322 magnetization       0.0000193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.38222379
  -Hartree energ DENC   =      -520.57291869
  -exchange      EXHF   =        26.56252937
  -V(xc)+E(xc)   XCENC  =       -66.86422669
  PAW double counting   =     80470.62910294   -80389.86546808
  entropy T*S    EENTRO =        -0.00650482
  eigenvalues    EBANDS =       -35.05947279
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88529871 eV

  energy without entropy =      -10.87879389  energy(sigma->0) =      -10.88313044
  exchange ACFDT corr.  =        -0.00756546  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2242: real time      1.2295
    TRIAL :  cpu time     97.6447: real time     98.4431
    CORREC:  cpu time      0.0017: real time      0.0018
    EDDIAG:  cpu time     97.7374: real time     98.5468
    CHARGE:  cpu time      0.1323: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    197.3844: real time    199.0044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7910974E-05  (-0.5843971E-05)
 number of electron      12.0000000 magnetization      -0.0070489
 augmentation part       -0.0002309 magnetization       0.0000195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.38222379
  -Hartree energ DENC   =      -520.55297385
  -exchange      EXHF   =        26.56240640
  -V(xc)+E(xc)   XCENC  =       -66.86425027
  PAW double counting   =     80470.46395351   -80389.70030787
  entropy T*S    EENTRO =        -0.00650696
  eigenvalues    EBANDS =       -35.07934330
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88530662 eV

  energy without entropy =      -10.87879966  energy(sigma->0) =      -10.88313764
  exchange ACFDT corr.  =        -0.00756810  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8975


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4786       2 -70.3731       3 -70.3717       4 -70.4779
 
 
 
 E-fermi :   2.6040     XC(G=0):  -4.7677     alpha+bet : -8.1680

 Fermi energy:         2.6040233541

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4354      1.00000
      2     -10.0289      1.00000
      3      -8.0684      1.00000
      4      -5.1711      1.00000
      5      -1.9056      1.00000
      6       2.0757      1.00059
      7       4.5315     -0.00000
      8       6.5237     -0.00000
      9       6.7419     -0.00000
     10      10.8592      0.00000
     11      10.8823      0.00000
     12      15.4499      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0655      1.00000
      2      -9.6570      1.00000
      3      -7.6937      1.00000
      4      -4.7867      1.00000
      5      -1.5274      1.00000
      6       2.4495      0.98410
      7       4.8483     -0.00000
      8       6.8308     -0.00000
      9       7.0408     -0.00000
     10      10.9047      0.00000
     11      11.1431      0.00000
     12      11.5525      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0655      1.00000
      2      -9.6570      1.00000
      3      -7.6937      1.00000
      4      -4.7867      1.00000
      5      -1.5274      1.00000
      6       2.4495      0.98410
      7       4.8483     -0.00000
      8       6.8308     -0.00000
      9       7.0408     -0.00000
     10      10.9047      0.00000
     11      11.1431      0.00000
     12      11.5525      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0655      1.00000
      2      -9.6570      1.00000
      3      -7.6937      1.00000
      4      -4.7867      1.00000
      5      -1.5274      1.00000
      6       2.4495      0.98410
      7       4.8483     -0.00000
      8       6.8308     -0.00000
      9       7.0408     -0.00000
     10      10.9047      0.00000
     11      11.1431      0.00000
     12      11.5525      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9555      1.00000
      2      -8.5408      1.00000
      3      -6.5695      1.00000
      4      -3.6394      1.00000
      5      -0.4053      1.00000
      6       3.4748     -0.00000
      7       5.6888     -0.00000
      8       6.5830     -0.00000
      9       7.7355     -0.00000
     10       7.8824     -0.00000
     11       8.1226      0.00000
     12       9.5412      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9555      1.00000
      2      -8.5408      1.00000
      3      -6.5695      1.00000
      4      -3.6394      1.00000
      5      -0.4053      1.00000
      6       3.4748     -0.00000
      7       5.6888     -0.00000
      8       6.5830     -0.00000
      9       7.7355     -0.00000
     10       7.8824     -0.00000
     11       8.1226      0.00000
     12       9.5412      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9555      1.00000
      2      -8.5408      1.00000
      3      -6.5695      1.00000
      4      -3.6394      1.00000
      5      -0.4053      1.00000
      6       3.4748     -0.00000
      7       5.6888     -0.00000
      8       6.5830     -0.00000
      9       7.7355     -0.00000
     10       7.8824     -0.00000
     11       8.1226      0.00000
     12       9.5412      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1029      1.00000
      2      -6.6770      1.00000
      3      -4.6971      1.00000
      4      -1.7645      1.00000
      5       1.2056      1.00000
      6       2.1323      1.00209
      7       3.4556     -0.00000
      8       5.2162     -0.00000
      9       5.4245     -0.00000
     10       7.4066     -0.00000
     11       7.9133     -0.00000
     12       9.2793      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1029      1.00000
      2      -6.6770      1.00000
      3      -4.6971      1.00000
      4      -1.7645      1.00000
      5       1.2056      1.00000
      6       2.1323      1.00209
      7       3.4556     -0.00000
      8       5.2162     -0.00000
      9       5.4245     -0.00000
     10       7.4066     -0.00000
     11       7.9133     -0.00000
     12       9.2786      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1029      1.00000
      2      -6.6770      1.00000
      3      -4.6971      1.00000
      4      -1.7645      1.00000
      5       1.2056      1.00000
      6       2.1323      1.00209
      7       3.4556     -0.00000
      8       5.2162     -0.00000
      9       5.4245     -0.00000
     10       7.4066     -0.00000
     11       7.9133     -0.00000
     12       9.2969      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5008      1.00000
      2      -4.0672      1.00000
      3      -2.1788      1.00000
      4      -2.1412      1.00000
      5      -0.7368      1.00000
      6       0.9065      1.00000
      7       1.6336      1.00000
      8       4.0435     -0.00000
      9       4.2977     -0.00000
     10       7.0639     -0.00000
     11       7.5620     -0.00000
     12       9.7141      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5008      1.00000
      2      -4.0672      1.00000
      3      -2.1788      1.00000
      4      -2.1412      1.00000
      5      -0.7368      1.00000
      6       0.9065      1.00000
      7       1.6336      1.00000
      8       4.0435     -0.00000
      9       4.2977     -0.00000
     10       7.0639     -0.00000
     11       7.5620     -0.00000
     12       9.7141      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5008      1.00000
      2      -4.0672      1.00000
      3      -2.1788      1.00000
      4      -2.1412      1.00000
      5      -0.7368      1.00000
      6       0.9065      1.00000
      7       1.6336      1.00000
      8       4.0435     -0.00000
      9       4.2977     -0.00000
     10       7.0639     -0.00000
     11       7.5620     -0.00000
     12       9.7141      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3256      1.00000
      2      -8.9130      1.00000
      3      -6.9443      1.00000
      4      -4.0210      1.00000
      5      -0.7766      1.00000
      6       3.1559     -0.00034
      7       5.4613     -0.00000
      8       7.3982     -0.00000
      9       7.5619     -0.00000
     10       9.2460      0.00000
     11       9.2487      0.00000
     12      10.2584      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3256      1.00000
      2      -8.9130      1.00000
      3      -6.9443      1.00000
      4      -4.0210      1.00000
      5      -0.7766      1.00000
      6       3.1559     -0.00034
      7       5.4613     -0.00000
      8       7.3982     -0.00000
      9       7.5619     -0.00000
     10       9.2460      0.00000
     11       9.2487      0.00000
     12      10.2587      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3256      1.00000
      2      -8.9130      1.00000
      3      -6.9443      1.00000
      4      -4.0210      1.00000
      5      -0.7766      1.00000
      6       3.1559     -0.00034
      7       5.4613     -0.00000
      8       7.3982     -0.00000
      9       7.5619     -0.00000
     10       9.2460      0.00000
     11       9.2487      0.00000
     12      10.2585      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8446      1.00000
      2      -7.4233      1.00000
      3      -5.4461      1.00000
      4      -2.5050      1.00000
      5       0.6826      1.00000
      6       4.0073     -0.00000
      7       4.9074     -0.00000
      8       5.8880     -0.00000
      9       6.7062     -0.00000
     10       7.4585     -0.00000
     11       7.5941     -0.00000
     12       8.7589      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8446      1.00000
      2      -7.4233      1.00000
      3      -5.4461      1.00000
      4      -2.5050      1.00000
      5       0.6826      1.00000
      6       4.0073     -0.00000
      7       4.9074     -0.00000
      8       5.8880     -0.00000
      9       6.7062     -0.00000
     10       7.4585     -0.00000
     11       7.5941     -0.00000
     12       8.7589      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8446      1.00000
      2      -7.4233      1.00000
      3      -5.4461      1.00000
      4      -2.5050      1.00000
      5       0.6826      1.00000
      6       4.0073     -0.00000
      7       4.9074     -0.00000
      8       5.8880     -0.00000
      9       6.7062     -0.00000
     10       7.4585     -0.00000
     11       7.5941     -0.00000
     12       8.7589      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8446      1.00000
      2      -7.4233      1.00000
      3      -5.4461      1.00000
      4      -2.5050      1.00000
      5       0.6826      1.00000
      6       4.0073     -0.00000
      7       4.9074     -0.00000
      8       5.8880     -0.00000
      9       6.7062     -0.00000
     10       7.4585     -0.00000
     11       7.5941     -0.00000
     12       8.7589      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8446      1.00000
      2      -7.4233      1.00000
      3      -5.4461      1.00000
      4      -2.5050      1.00000
      5       0.6826      1.00000
      6       4.0073     -0.00000
      7       4.9074     -0.00000
      8       5.8880     -0.00000
      9       6.7062     -0.00000
     10       7.4585     -0.00000
     11       7.5941     -0.00000
     12       8.7589      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8446      1.00000
      2      -7.4233      1.00000
      3      -5.4461      1.00000
      4      -2.5050      1.00000
      5       0.6826      1.00000
      6       4.0073     -0.00000
      7       4.9074     -0.00000
      8       5.8880     -0.00000
      9       6.7062     -0.00000
     10       7.4585     -0.00000
     11       7.5941     -0.00000
     12       8.7589      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6174      1.00000
      2      -5.1844      1.00000
      3      -3.2116      1.00000
      4      -0.4870      1.00000
      5       0.1875      1.00000
      6       1.6357      1.00000
      7       3.0358     -0.00469
      8       3.5749     -0.00000
      9       5.8312     -0.00000
     10       6.4608     -0.00000
     11       6.9504     -0.00000
     12       8.0570     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6174      1.00000
      2      -5.1844      1.00000
      3      -3.2116      1.00000
      4      -0.4870      1.00000
      5       0.1875      1.00000
      6       1.6357      1.00000
      7       3.0358     -0.00469
      8       3.5749     -0.00000
      9       5.8312     -0.00000
     10       6.4608     -0.00000
     11       6.9504     -0.00000
     12       8.0570     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6174      1.00000
      2      -5.1844      1.00000
      3      -3.2116      1.00000
      4      -0.4870      1.00000
      5       0.1875      1.00000
      6       1.6357      1.00000
      7       3.0358     -0.00469
      8       3.5749     -0.00000
      9       5.8312     -0.00000
     10       6.4608     -0.00000
     11       6.9504     -0.00000
     12       8.0570     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6174      1.00000
      2      -5.1844      1.00000
      3      -3.2116      1.00000
      4      -0.4870      1.00000
      5       0.1875      1.00000
      6       1.6357      1.00000
      7       3.0358     -0.00469
      8       3.5749     -0.00000
      9       5.8312     -0.00000
     10       6.4608     -0.00000
     11       6.9504     -0.00000
     12       8.0570     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6174      1.00000
      2      -5.1844      1.00000
      3      -3.2116      1.00000
      4      -0.4870      1.00000
      5       0.1875      1.00000
      6       1.6357      1.00000
      7       3.0358     -0.00469
      8       3.5749     -0.00000
      9       5.8312     -0.00000
     10       6.4608     -0.00000
     11       6.9504     -0.00000
     12       8.0570     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6174      1.00000
      2      -5.1844      1.00000
      3      -3.2116      1.00000
      4      -0.4870      1.00000
      5       0.1875      1.00000
      6       1.6357      1.00000
      7       3.0358     -0.00469
      8       3.5749     -0.00000
      9       5.8312     -0.00000
     10       6.4608     -0.00000
     11       6.9504     -0.00000
     12       8.0570     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
      2      -3.6231      1.00000
      3      -2.2574      1.00000
      4      -2.2186      1.00000
      5      -0.5917      1.00000
      6       0.2934      1.00000
      7       2.6870      0.18300
      8       3.0238     -0.00583
      9       5.3536     -0.00000
     10       5.9511     -0.00000
     11       6.3065     -0.00000
     12       7.5680     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
      2      -3.6231      1.00000
      3      -2.2574      1.00000
      4      -2.2186      1.00000
      5      -0.5917      1.00000
      6       0.2934      1.00000
      7       2.6870      0.18300
      8       3.0238     -0.00583
      9       5.3536     -0.00000
     10       5.9511     -0.00000
     11       6.3065     -0.00000
     12       7.5680     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6611      1.00000
      2      -3.6231      1.00000
      3      -2.2574      1.00000
      4      -2.2186      1.00000
      5      -0.5917      1.00000
      6       0.2934      1.00000
      7       2.6870      0.18300
      8       3.0238     -0.00583
      9       5.3536     -0.00000
     10       5.9511     -0.00000
     11       6.3065     -0.00000
     12       7.5680     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9898      1.00000
      2      -5.5580      1.00000
      3      -3.5817      1.00000
      4      -0.6793      1.00000
      5       2.1111      1.00133
      6       2.9769     -0.01223
      7       3.3299     -0.00000
      8       4.4144     -0.00000
      9       4.4475     -0.00000
     10       5.8789     -0.00000
     11       6.6219     -0.00000
     12       6.7170     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9898      1.00000
      2      -5.5580      1.00000
      3      -3.5817      1.00000
      4      -0.6793      1.00000
      5       2.1111      1.00133
      6       2.9769     -0.01223
      7       3.3299     -0.00000
      8       4.4144     -0.00000
      9       4.4475     -0.00000
     10       5.8789     -0.00000
     11       6.6219     -0.00000
     12       6.7170     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9898      1.00000
      2      -5.5580      1.00000
      3      -3.5817      1.00000
      4      -0.6793      1.00000
      5       2.1111      1.00133
      6       2.9769     -0.01223
      7       3.3299     -0.00000
      8       4.4144     -0.00000
      9       4.4475     -0.00000
     10       5.8789     -0.00000
     11       6.6219     -0.00000
     12       6.7170     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3868      1.00000
      2      -2.9536      1.00000
      3      -1.0738      1.00000
      4      -1.0682      1.00000
      5       0.3453      1.00000
      6       1.7431      1.00000
      7       2.2273      1.01130
      8       2.5906      0.56032
      9       3.8971     -0.00000
     10       5.1620     -0.00000
     11       5.4146     -0.00000
     12       5.9609     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3868      1.00000
      2      -2.9536      1.00000
      3      -1.0738      1.00000
      4      -1.0682      1.00000
      5       0.3453      1.00000
      6       1.7431      1.00000
      7       2.2273      1.01130
      8       2.5906      0.56032
      9       3.8971     -0.00000
     10       5.1620     -0.00000
     11       5.4146     -0.00000
     12       5.9609     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3868      1.00000
      2      -2.9536      1.00000
      3      -1.0738      1.00000
      4      -1.0682      1.00000
      5       0.3453      1.00000
      6       1.7431      1.00000
      7       2.2273      1.01130
      8       2.5906      0.56032
      9       3.8971     -0.00000
     10       5.1620     -0.00000
     11       5.4146     -0.00000
     12       5.9609     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3868      1.00000
      2      -2.9536      1.00000
      3      -1.0738      1.00000
      4      -1.0682      1.00000
      5       0.3453      1.00000
      6       1.7431      1.00000
      7       2.2273      1.01130
      8       2.5906      0.56032
      9       3.8971     -0.00000
     10       5.1620     -0.00000
     11       5.4146     -0.00000
     12       5.9609     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3868      1.00000
      2      -2.9536      1.00000
      3      -1.0738      1.00000
      4      -1.0682      1.00000
      5       0.3453      1.00000
      6       1.7431      1.00000
      7       2.2273      1.01130
      8       2.5906      0.56032
      9       3.8971     -0.00000
     10       5.1620     -0.00000
     11       5.4146     -0.00000
     12       5.9609     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3868      1.00000
      2      -2.9536      1.00000
      3      -1.0738      1.00000
      4      -1.0682      1.00000
      5       0.3453      1.00000
      6       1.7431      1.00000
      7       2.2273      1.01130
      8       2.5906      0.56032
      9       3.8971     -0.00000
     10       5.1620     -0.00000
     11       5.4146     -0.00000
     12       5.9609     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4974      1.00000
      2      -1.4014      1.00000
      3      -1.4014      1.00000
      4      -0.1082      1.00000
      5      -0.1056      1.00000
      6      -0.0275      1.00000
      7       1.6144      1.00000
      8       1.6147      1.00000
      9       3.1123     -0.00098
     10       4.9293     -0.00000
     11       5.3211     -0.00000
     12       5.3230     -0.00000
 Fermi energy:         2.6040233541

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4386      1.00000
      2     -10.0319      1.00000
      3      -8.0724      1.00000
      4      -5.1759      1.00000
      5      -1.9088      1.00000
      6       2.0723      1.00054
      7       4.5304     -0.00000
      8       6.5228     -0.00000
      9       6.7404     -0.00000
     10      10.8579      0.00000
     11      10.8811      0.00000
     12      15.4812      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.6601      1.00000
      3      -7.6977      1.00000
      4      -4.7916      1.00000
      5      -1.5306      1.00000
      6       2.4463      0.98808
      7       4.8472     -0.00000
      8       6.8300     -0.00000
      9       7.0393     -0.00000
     10      10.9031      0.00000
     11      11.1417      0.00000
     12      11.5505      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.6601      1.00000
      3      -7.6977      1.00000
      4      -4.7916      1.00000
      5      -1.5306      1.00000
      6       2.4463      0.98808
      7       4.8472     -0.00000
      8       6.8300     -0.00000
      9       7.0393     -0.00000
     10      10.9031      0.00000
     11      11.1417      0.00000
     12      11.5505      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0687      1.00000
      2      -9.6601      1.00000
      3      -7.6977      1.00000
      4      -4.7916      1.00000
      5      -1.5306      1.00000
      6       2.4463      0.98808
      7       4.8472     -0.00000
      8       6.8300     -0.00000
      9       7.0393     -0.00000
     10      10.9031      0.00000
     11      11.1417      0.00000
     12      11.5505      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9589      1.00000
      2      -8.5439      1.00000
      3      -6.5737      1.00000
      4      -3.6446      1.00000
      5      -0.4086      1.00000
      6       3.4720     -0.00000
      7       5.6872     -0.00000
      8       6.5808     -0.00000
      9       7.7338     -0.00000
     10       7.8806     -0.00000
     11       8.1213      0.00000
     12       9.5378      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9589      1.00000
      2      -8.5439      1.00000
      3      -6.5737      1.00000
      4      -3.6446      1.00000
      5      -0.4086      1.00000
      6       3.4720     -0.00000
      7       5.6872     -0.00000
      8       6.5808     -0.00000
      9       7.7338     -0.00000
     10       7.8806     -0.00000
     11       8.1213      0.00000
     12       9.5378      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9589      1.00000
      2      -8.5439      1.00000
      3      -6.5737      1.00000
      4      -3.6446      1.00000
      5      -0.4086      1.00000
      6       3.4720     -0.00000
      7       5.6872     -0.00000
      8       6.5808     -0.00000
      9       7.7338     -0.00000
     10       7.8806     -0.00000
     11       8.1213      0.00000
     12       9.5378      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1063      1.00000
      2      -6.6803      1.00000
      3      -4.7017      1.00000
      4      -1.7703      1.00000
      5       1.2017      1.00000
      6       2.1296      1.00198
      7       3.4522     -0.00000
      8       5.2125     -0.00000
      9       5.4211     -0.00000
     10       7.4058     -0.00000
     11       7.9086     -0.00000
     12       9.2769      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1063      1.00000
      2      -6.6803      1.00000
      3      -4.7017      1.00000
      4      -1.7703      1.00000
      5       1.2017      1.00000
      6       2.1296      1.00198
      7       3.4522     -0.00000
      8       5.2125     -0.00000
      9       5.4211     -0.00000
     10       7.4058     -0.00000
     11       7.9086     -0.00000
     12       9.2770      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1063      1.00000
      2      -6.6803      1.00000
      3      -4.7017      1.00000
      4      -1.7703      1.00000
      5       1.2017      1.00000
      6       2.1296      1.00198
      7       3.4522     -0.00000
      8       5.2125     -0.00000
      9       5.4211     -0.00000
     10       7.4058     -0.00000
     11       7.9086     -0.00000
     12       9.2771      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5044      1.00000
      2      -4.0708      1.00000
      3      -2.1828      1.00000
      4      -2.1456      1.00000
      5      -0.7405      1.00000
      6       0.9026      1.00000
      7       1.6260      1.00000
      8       4.0391     -0.00000
      9       4.2928     -0.00000
     10       7.0606     -0.00000
     11       7.5593     -0.00000
     12       9.7110      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5044      1.00000
      2      -4.0708      1.00000
      3      -2.1828      1.00000
      4      -2.1456      1.00000
      5      -0.7405      1.00000
      6       0.9026      1.00000
      7       1.6260      1.00000
      8       4.0391     -0.00000
      9       4.2928     -0.00000
     10       7.0606     -0.00000
     11       7.5593     -0.00000
     12       9.7110      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5044      1.00000
      2      -4.0708      1.00000
      3      -2.1828      1.00000
      4      -2.1456      1.00000
      5      -0.7405      1.00000
      6       0.9026      1.00000
      7       1.6260      1.00000
      8       4.0391     -0.00000
      9       4.2928     -0.00000
     10       7.0606     -0.00000
     11       7.5593     -0.00000
     12       9.7110      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3289      1.00000
      2      -8.9162      1.00000
      3      -6.9485      1.00000
      4      -4.0261      1.00000
      5      -0.7799      1.00000
      6       3.1530     -0.00037
      7       5.4602     -0.00000
      8       7.3974     -0.00000
      9       7.5600     -0.00000
     10       9.2436      0.00000
     11       9.2464      0.00000
     12      10.2569      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3289      1.00000
      2      -8.9162      1.00000
      3      -6.9485      1.00000
      4      -4.0261      1.00000
      5      -0.7799      1.00000
      6       3.1530     -0.00037
      7       5.4602     -0.00000
      8       7.3974     -0.00000
      9       7.5600     -0.00000
     10       9.2436      0.00000
     11       9.2464      0.00000
     12      10.2572      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3289      1.00000
      2      -8.9162      1.00000
      3      -6.9485      1.00000
      4      -4.0261      1.00000
      5      -0.7799      1.00000
      6       3.1530     -0.00037
      7       5.4602     -0.00000
      8       7.3974     -0.00000
      9       7.5600     -0.00000
     10       9.2436      0.00000
     11       9.2464      0.00000
     12      10.2565      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8481      1.00000
      2      -7.4266      1.00000
      3      -5.4506      1.00000
      4      -2.5105      1.00000
      5       0.6791      1.00000
      6       4.0047     -0.00000
      7       4.9038     -0.00000
      8       5.8856     -0.00000
      9       6.7047     -0.00000
     10       7.4557     -0.00000
     11       7.5905     -0.00000
     12       8.7568      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8481      1.00000
      2      -7.4266      1.00000
      3      -5.4506      1.00000
      4      -2.5105      1.00000
      5       0.6791      1.00000
      6       4.0047     -0.00000
      7       4.9038     -0.00000
      8       5.8856     -0.00000
      9       6.7047     -0.00000
     10       7.4557     -0.00000
     11       7.5905     -0.00000
     12       8.7568      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8481      1.00000
      2      -7.4266      1.00000
      3      -5.4506      1.00000
      4      -2.5105      1.00000
      5       0.6791      1.00000
      6       4.0047     -0.00000
      7       4.9038     -0.00000
      8       5.8856     -0.00000
      9       6.7047     -0.00000
     10       7.4557     -0.00000
     11       7.5905     -0.00000
     12       8.7568      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8481      1.00000
      2      -7.4266      1.00000
      3      -5.4506      1.00000
      4      -2.5105      1.00000
      5       0.6791      1.00000
      6       4.0047     -0.00000
      7       4.9038     -0.00000
      8       5.8856     -0.00000
      9       6.7047     -0.00000
     10       7.4557     -0.00000
     11       7.5905     -0.00000
     12       8.7568      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8481      1.00000
      2      -7.4266      1.00000
      3      -5.4506      1.00000
      4      -2.5105      1.00000
      5       0.6791      1.00000
      6       4.0047     -0.00000
      7       4.9038     -0.00000
      8       5.8856     -0.00000
      9       6.7047     -0.00000
     10       7.4557     -0.00000
     11       7.5905     -0.00000
     12       8.7568      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8481      1.00000
      2      -7.4266      1.00000
      3      -5.4506      1.00000
      4      -2.5105      1.00000
      5       0.6791      1.00000
      6       4.0047     -0.00000
      7       4.9038     -0.00000
      8       5.8856     -0.00000
      9       6.7047     -0.00000
     10       7.4557     -0.00000
     11       7.5905     -0.00000
     12       8.7568      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6210      1.00000
      2      -5.1879      1.00000
      3      -3.2164      1.00000
      4      -0.4923      1.00000
      5       0.1829      1.00000
      6       1.6328      1.00000
      7       3.0313     -0.00506
      8       3.5702     -0.00000
      9       5.8274     -0.00000
     10       6.4566     -0.00000
     11       6.9467     -0.00000
     12       8.0544     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6210      1.00000
      2      -5.1879      1.00000
      3      -3.2164      1.00000
      4      -0.4923      1.00000
      5       0.1829      1.00000
      6       1.6328      1.00000
      7       3.0313     -0.00506
      8       3.5702     -0.00000
      9       5.8274     -0.00000
     10       6.4566     -0.00000
     11       6.9467     -0.00000
     12       8.0544     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6210      1.00000
      2      -5.1879      1.00000
      3      -3.2164      1.00000
      4      -0.4923      1.00000
      5       0.1829      1.00000
      6       1.6328      1.00000
      7       3.0313     -0.00506
      8       3.5702     -0.00000
      9       5.8274     -0.00000
     10       6.4566     -0.00000
     11       6.9467     -0.00000
     12       8.0544     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6210      1.00000
      2      -5.1879      1.00000
      3      -3.2164      1.00000
      4      -0.4923      1.00000
      5       0.1829      1.00000
      6       1.6328      1.00000
      7       3.0313     -0.00506
      8       3.5702     -0.00000
      9       5.8274     -0.00000
     10       6.4566     -0.00000
     11       6.9467     -0.00000
     12       8.0544     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6210      1.00000
      2      -5.1879      1.00000
      3      -3.2164      1.00000
      4      -0.4923      1.00000
      5       0.1829      1.00000
      6       1.6328      1.00000
      7       3.0313     -0.00506
      8       3.5702     -0.00000
      9       5.8274     -0.00000
     10       6.4566     -0.00000
     11       6.9467     -0.00000
     12       8.0544     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6210      1.00000
      2      -5.1879      1.00000
      3      -3.2164      1.00000
      4      -0.4923      1.00000
      5       0.1829      1.00000
      6       1.6328      1.00000
      7       3.0313     -0.00506
      8       3.5702     -0.00000
      9       5.8274     -0.00000
     10       6.4566     -0.00000
     11       6.9467     -0.00000
     12       8.0544     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -3.6261      1.00000
      3      -2.2626      1.00000
      4      -2.2213      1.00000
      5      -0.5956      1.00000
      6       0.2880      1.00000
      7       2.6768      0.21450
      8       3.0207     -0.00613
      9       5.3482     -0.00000
     10       5.9491     -0.00000
     11       6.3033     -0.00000
     12       7.5646     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -3.6261      1.00000
      3      -2.2626      1.00000
      4      -2.2213      1.00000
      5      -0.5956      1.00000
      6       0.2880      1.00000
      7       2.6768      0.21451
      8       3.0207     -0.00613
      9       5.3482     -0.00000
     10       5.9491     -0.00000
     11       6.3033     -0.00000
     12       7.5646     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -3.6261      1.00000
      3      -2.2626      1.00000
      4      -2.2213      1.00000
      5      -0.5956      1.00000
      6       0.2880      1.00000
      7       2.6768      0.21450
      8       3.0207     -0.00613
      9       5.3482     -0.00000
     10       5.9491     -0.00000
     11       6.3033     -0.00000
     12       7.5646     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5616      1.00000
      3      -3.5866      1.00000
      4      -0.6854      1.00000
      5       2.1066      1.00121
      6       2.9738     -0.01275
      7       3.3269     -0.00000
      8       4.4098     -0.00000
      9       4.4445     -0.00000
     10       5.8750     -0.00000
     11       6.6186     -0.00000
     12       6.7133     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5616      1.00000
      3      -3.5866      1.00000
      4      -0.6854      1.00000
      5       2.1066      1.00121
      6       2.9738     -0.01275
      7       3.3269     -0.00000
      8       4.4098     -0.00000
      9       4.4445     -0.00000
     10       5.8750     -0.00000
     11       6.6186     -0.00000
     12       6.7133     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5616      1.00000
      3      -3.5866      1.00000
      4      -0.6854      1.00000
      5       2.1066      1.00121
      6       2.9738     -0.01275
      7       3.3269     -0.00000
      8       4.4098     -0.00000
      9       4.4445     -0.00000
     10       5.8750     -0.00000
     11       6.6186     -0.00000
     12       6.7133     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3907      1.00000
      2      -2.9576      1.00000
      3      -1.0780      1.00000
      4      -1.0735      1.00000
      5       0.3408      1.00000
      6       1.7392      1.00000
      7       2.2235      1.01071
      8       2.5826      0.59168
      9       3.8937     -0.00000
     10       5.1575     -0.00000
     11       5.4110     -0.00000
     12       5.9550     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3907      1.00000
      2      -2.9576      1.00000
      3      -1.0780      1.00000
      4      -1.0735      1.00000
      5       0.3408      1.00000
      6       1.7392      1.00000
      7       2.2235      1.01071
      8       2.5826      0.59168
      9       3.8937     -0.00000
     10       5.1575     -0.00000
     11       5.4110     -0.00000
     12       5.9550     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3907      1.00000
      2      -2.9576      1.00000
      3      -1.0780      1.00000
      4      -1.0735      1.00000
      5       0.3408      1.00000
      6       1.7392      1.00000
      7       2.2235      1.01071
      8       2.5826      0.59168
      9       3.8937     -0.00000
     10       5.1575     -0.00000
     11       5.4110     -0.00000
     12       5.9550     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3907      1.00000
      2      -2.9576      1.00000
      3      -1.0780      1.00000
      4      -1.0735      1.00000
      5       0.3408      1.00000
      6       1.7392      1.00000
      7       2.2235      1.01071
      8       2.5826      0.59168
      9       3.8937     -0.00000
     10       5.1575     -0.00000
     11       5.4110     -0.00000
     12       5.9550     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3907      1.00000
      2      -2.9576      1.00000
      3      -1.0780      1.00000
      4      -1.0735      1.00000
      5       0.3408      1.00000
      6       1.7392      1.00000
      7       2.2235      1.01071
      8       2.5826      0.59168
      9       3.8937     -0.00000
     10       5.1575     -0.00000
     11       5.4110     -0.00000
     12       5.9550     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3907      1.00000
      2      -2.9576      1.00000
      3      -1.0780      1.00000
      4      -1.0735      1.00000
      5       0.3408      1.00000
      6       1.7392      1.00000
      7       2.2235      1.01071
      8       2.5826      0.59168
      9       3.8937     -0.00000
     10       5.1575     -0.00000
     11       5.4110     -0.00000
     12       5.9550     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5027      1.00000
      2      -1.4050      1.00000
      3      -1.4050      1.00000
      4      -0.1123      1.00000
      5      -0.1097      1.00000
      6      -0.0346      1.00000
      7       1.6112      1.00000
      8       1.6115      1.00000
      9       3.1064     -0.00111
     10       4.9197     -0.00000
     11       5.3168     -0.00000
     12       5.3187     -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
  8.086  13.804  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.804  23.560  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.086  13.804  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.804  23.560  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.012  -0.000   5.471   0.000  -0.000  15.783   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.489 -61.689   0.000   0.037  -0.000  -0.000  -0.041   0.000
-61.689  32.952  -0.000  -0.028   0.000   0.000   0.023  -0.000
  0.000  -0.000   2.129   0.000  -0.000  -0.330  -0.000   0.000
  0.037  -0.028   0.000   1.667   0.000  -0.000  -0.256  -0.000
 -0.000   0.000  -0.000   0.000   2.129   0.000  -0.000  -0.330
 -0.000   0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.041   0.023  -0.000  -0.256  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.330  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.096   0.051   0.000   0.010   0.000  -0.000  -0.001  -0.000
  0.051  -0.027  -0.000  -0.005  -0.000   0.000   0.001   0.000
  0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.010  -0.005   0.000  -0.002   0.000  -0.000   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
 -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     80.6471: real time     81.2172
    FORNL :  cpu time      0.3281: real time      0.3330
    FORCOR:  cpu time      1.8793: real time      1.8901
    OFIELD:  cpu time      0.0004: real time      0.0004

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

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.170E-06 0.365E-06 0.158E+03   0.394E-13 0.279E-13 -.156E+03   0.155E-06 -.312E-06 -.139E+01
   0.615E-06 -.384E-06 0.540E+02   -.154E-12 -.921E-13 -.537E+02   -.681E-06 0.613E-06 -.332E+00
   -.523E-06 -.813E-06 -.540E+02   0.165E-12 0.998E-13 0.537E+02   0.668E-06 0.166E-05 0.344E+00
   0.475E-06 0.467E-06 -.158E+03   -.501E-13 -.307E-13 0.156E+03   -.416E-06 -.746E-06 0.142E+01
 -----------------------------------------------------------------------------------------------
   0.127E-05 0.299E-07 -.199E-01   0.721E-15 0.484E-14 0.000E+00   -.274E-06 0.122E-05 0.429E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.003370
      1.42873      0.82488      2.34464        -0.000000     -0.000000     -0.003958
      2.85746      1.64976      4.60578         0.000000      0.000001      0.003184
      0.00000      0.00000      6.94804         0.000000     -0.000000     -0.002597
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.026114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88530662 eV

  energy  without entropy=      -10.87879966  energy(sigma->0) =      -10.88313764
 
 d Force = 0.6183501E-05[ 0.746E-06, 0.116E-04]  d Energy = 0.1501670E-04-0.883E-05
 d Force =-0.2125907E+00[-0.213E+00,-0.213E+00]  d Ewald  =-0.2125907E+00 0.274E-09


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


    POTLOK:  cpu time      1.8778: real time      1.8888


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.157E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8493
 eigenvalue spectrum of G is  4.8493  4.8493


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    681.3628: real time    686.9936
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56847. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1548. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       9561. kBytes
   wavefun   :       6894. kBytes
   fock_wrk  :       2030. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    38506.613
                            User time (sec):    36431.929
                          System time (sec):     2074.683
                         Elapsed time (sec):    38835.163
  
                   Maximum memory used (kb):      267192.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       773710
                          Major page faults:          142
                 Voluntary context switches:         4322
