 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:27:11
 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      0.2085: real time      0.2098
 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      0.0021


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.1824: real time      1.1904
    SETDIJ:  cpu time      1.2404: real time      1.2456
    TRIAL :  cpu time    105.1815: real time    106.0484
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1352: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time    107.7429: real time    108.6902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008401E+02  (-0.1239299E+00)
 number of electron      12.0000000 magnetization       0.0000009
 augmentation part       -0.1674598 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.33203885
  -exchange      EXHF   =        26.45192315
  -V(xc)+E(xc)   XCENC  =       -66.96872963
  PAW double counting   =       339.79229846     -259.04186218
  entropy T*S    EENTRO =         0.00354609
  eigenvalues    EBANDS =       -33.50064571
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08400531 eV

  energy without entropy =      -10.08755140  energy(sigma->0) =      -10.08518734
  exchange ACFDT corr.  =        -0.00355165  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6448: real time      0.6497
    SETDIJ:  cpu time      1.2341: real time      1.2395
    TRIAL :  cpu time     98.2932: real time     99.0994
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.3071: real time    101.1247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150865E+00  (-0.1563318E+00)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.1451832 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99835711
  -exchange      EXHF   =        26.45461234
  -V(xc)+E(xc)   XCENC  =       -66.94892360
  PAW double counting   =       498.13743053     -417.37163444
  entropy T*S    EENTRO =         0.00286587
  eigenvalues    EBANDS =       -33.98700842
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19909186 eV

  energy without entropy =      -10.20195773  energy(sigma->0) =      -10.20004715
  exchange ACFDT corr.  =        -0.00439280  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6479
    SETDIJ:  cpu time      1.2237: real time      1.2290
    TRIAL :  cpu time     97.8886: real time     98.6734
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1316: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.8891: real time    100.6856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402007E+00  (-0.1401764E+00)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.1221117 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.65128724
  -exchange      EXHF   =        26.46084009
  -V(xc)+E(xc)   XCENC  =       -66.92221688
  PAW double counting   =       971.91542846     -891.13040480
  entropy T*S    EENTRO =         0.00180513
  eigenvalues    EBANDS =       -34.52576081
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.33929256 eV

  energy without entropy =      -10.34109769  energy(sigma->0) =      -10.33989427
  exchange ACFDT corr.  =        -0.00477985  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6472
    SETDIJ:  cpu time      1.2303: real time      1.2360
    TRIAL :  cpu time     97.9607: real time     98.7563
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.9678: real time    100.7749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251880E+00  (-0.1159569E+00)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.1010483 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.50592611
  -exchange      EXHF   =        26.47080337
  -V(xc)+E(xc)   XCENC  =       -66.89777088
  PAW double counting   =      2082.71087079    -2001.91038269
  entropy T*S    EENTRO =         0.00056732
  eigenvalues    EBANDS =       -34.84512289
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46448053 eV

  energy without entropy =      -10.46504784  energy(sigma->0) =      -10.46466963
  exchange ACFDT corr.  =        -0.00484504  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6469
    SETDIJ:  cpu time      1.2298: real time      1.2356
    TRIAL :  cpu time     97.6579: real time     98.4339
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.6646: real time    100.4523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048732E+00  (-0.9614135E-01)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0827731 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.58322106
  -exchange      EXHF   =        26.48205494
  -V(xc)+E(xc)   XCENC  =       -66.88103847
  PAW double counting   =      4212.06872517    -4131.26045701
  entropy T*S    EENTRO =        -0.00064223
  eigenvalues    EBANDS =       -34.90722733
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.56935369 eV

  energy without entropy =      -10.56871146  energy(sigma->0) =      -10.56913961
  exchange ACFDT corr.  =        -0.00560782  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6478
    SETDIJ:  cpu time      1.2264: real time      1.2321
    TRIAL :  cpu time     98.0419: real time     98.8111
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time    100.0459: real time    100.8270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8753831E-01  (-0.7838998E-01)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0669525 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.75697077
  -exchange      EXHF   =        26.49079048
  -V(xc)+E(xc)   XCENC  =       -66.87352883
  PAW double counting   =      7681.18367685    -7600.37535172
  entropy T*S    EENTRO =        -0.00169867
  eigenvalues    EBANDS =       -34.83610854
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.65689200 eV

  energy without entropy =      -10.65519333  energy(sigma->0) =      -10.65632578
  exchange ACFDT corr.  =        -0.00631987  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6471
    SETDIJ:  cpu time      1.2298: real time      1.2352
    TRIAL :  cpu time     97.8189: real time     98.5827
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1316: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.8245: real time    100.6010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7086550E-01  (-0.6057524E-01)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0529432 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.89219035
  -exchange      EXHF   =        26.49462126
  -V(xc)+E(xc)   XCENC  =       -66.87339742
  PAW double counting   =     12712.08532119   -12631.28260139
  entropy T*S    EENTRO =        -0.00256078
  eigenvalues    EBANDS =       -34.76905486
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72775750 eV

  energy without entropy =      -10.72519672  energy(sigma->0) =      -10.72690391
  exchange ACFDT corr.  =        -0.00724340  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6475
    SETDIJ:  cpu time      1.2306: real time      1.2362
    TRIAL :  cpu time     97.8859: real time     98.6502
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1321: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.8938: real time    100.6694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5400065E-01  (-0.4391993E-01)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0403263 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93293250
  -exchange      EXHF   =        26.49396154
  -V(xc)+E(xc)   XCENC  =       -66.87702568
  PAW double counting   =     19445.93483891   -19365.13982872
  entropy T*S    EENTRO =        -0.00323832
  eigenvalues    EBANDS =       -34.76945368
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78175814 eV

  energy without entropy =      -10.77851983  energy(sigma->0) =      -10.78067870
  exchange ACFDT corr.  =        -0.00764663  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6473
    SETDIJ:  cpu time      1.2152: real time      1.2208
    TRIAL :  cpu time     97.9133: real time     98.6765
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.9055: real time    100.6803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3855657E-01  (-0.2974912E-01)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0291737 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.90854889
  -exchange      EXHF   =        26.49128775
  -V(xc)+E(xc)   XCENC  =       -66.88088023
  PAW double counting   =     27900.31852457   -27819.53077591
  entropy T*S    EENTRO =        -0.00376033
  eigenvalues    EBANDS =       -34.81792643
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82031471 eV

  energy without entropy =      -10.81655438  energy(sigma->0) =      -10.81906127
  exchange ACFDT corr.  =        -0.00794157  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6479
    SETDIJ:  cpu time      1.2333: real time      1.2387
    TRIAL :  cpu time     98.0413: real time     98.8114
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1319: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time    100.0522: real time    100.8333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568518E-01  (-0.1847453E-01)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0198951 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.88463976
  -exchange      EXHF   =        26.48915539
  -V(xc)+E(xc)   XCENC  =       -66.88300761
  PAW double counting   =     37742.68916872   -37661.90685538
  entropy T*S    EENTRO =        -0.00415746
  eigenvalues    EBANDS =       -34.85730367
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84599989 eV

  energy without entropy =      -10.84184243  energy(sigma->0) =      -10.84461407
  exchange ACFDT corr.  =        -0.00815509  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2272: real time      1.2325
    TRIAL :  cpu time     98.0275: real time     98.7944
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time    100.0319: real time    100.8101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562337E-01  (-0.1033394E-01)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0127568 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.89534747
  -exchange      EXHF   =        26.48845809
  -V(xc)+E(xc)   XCENC  =       -66.88348163
  PAW double counting   =     48101.35591003   -48020.57722639
  entropy T*S    EENTRO =        -0.00445562
  eigenvalues    EBANDS =       -34.85702119
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86162326 eV

  energy without entropy =      -10.85716763  energy(sigma->0) =      -10.86013805
  exchange ACFDT corr.  =        -0.00830986  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6477
    SETDIJ:  cpu time      1.2278: real time      1.2338
    TRIAL :  cpu time     97.9287: real time     98.6927
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1322: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.9343: real time    100.7100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8525521E-02  (-0.5185360E-02)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0076695 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92290423
  -exchange      EXHF   =        26.48853646
  -V(xc)+E(xc)   XCENC  =       -66.88343499
  PAW double counting   =     57843.38213977   -57762.60618124
  entropy T*S    EENTRO =        -0.00467622
  eigenvalues    EBANDS =       -34.83509168
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87014878 eV

  energy without entropy =      -10.86547256  energy(sigma->0) =      -10.86859004
  exchange ACFDT corr.  =        -0.00841984  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6477
    SETDIJ:  cpu time      1.2239: real time      1.2292
    TRIAL :  cpu time     98.0456: real time     98.8073
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1318: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time    100.0465: real time    100.8195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4154793E-02  (-0.2323522E-02)
 number of electron      12.0000000 magnetization      -0.0000007
 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   =      -508.94032883
  -exchange      EXHF   =        26.48857858
  -V(xc)+E(xc)   XCENC  =       -66.88371922
  PAW double counting   =     66060.29228126   -65979.51864227
  entropy T*S    EENTRO =        -0.00483744
  eigenvalues    EBANDS =       -34.81903963
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87430357 eV

  energy without entropy =      -10.86946613  energy(sigma->0) =      -10.87269109
  exchange ACFDT corr.  =        -0.00849399  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6474
    SETDIJ:  cpu time      1.2196: real time      1.2249
    TRIAL :  cpu time     97.8891: real time     98.6415
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.8859: real time    100.6495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794124E-02  (-0.9220759E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 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   =      -508.94128772
  -exchange      EXHF   =        26.48836533
  -V(xc)+E(xc)   XCENC  =       -66.88442620
  PAW double counting   =     72304.95614570   -72224.18458049
  entropy T*S    EENTRO =        -0.00495452
  eigenvalues    EBANDS =       -34.81671964
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87609769 eV

  energy without entropy =      -10.87114318  energy(sigma->0) =      -10.87444619
  exchange ACFDT corr.  =        -0.00854066  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6491
    SETDIJ:  cpu time      1.2336: real time      1.2389
    TRIAL :  cpu time     98.0084: real time     98.7650
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1324: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time    100.0209: real time    100.7888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6816477E-03  (-0.3392351E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 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   =      -508.93533939
  -exchange      EXHF   =        26.48810701
  -V(xc)+E(xc)   XCENC  =       -66.88519487
  PAW double counting   =     76569.50989308   -76488.73995353
  entropy T*S    EENTRO =        -0.00503944
  eigenvalues    EBANDS =       -34.82057988
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87677934 eV

  energy without entropy =      -10.87173991  energy(sigma->0) =      -10.87509953
  exchange ACFDT corr.  =        -0.00856820  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6473
    SETDIJ:  cpu time      1.2359: real time      1.2412
    TRIAL :  cpu time     97.8444: real time     98.5901
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1324: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.8575: real time    100.6146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2446591E-03  (-0.1400223E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 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   =      -508.93148600
  -exchange      EXHF   =        26.48801191
  -V(xc)+E(xc)   XCENC  =       -66.88572843
  PAW double counting   =     79147.51223257   -79066.74336203
  entropy T*S    EENTRO =        -0.00510100
  eigenvalues    EBANDS =       -34.82289534
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87702400 eV

  energy without entropy =      -10.87192300  energy(sigma->0) =      -10.87532367
  exchange ACFDT corr.  =        -0.00858349  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6479
    SETDIJ:  cpu time      1.2368: real time      1.2421
    TRIAL :  cpu time     97.5908: real time     98.3422
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1319: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     99.6049: real time    100.3675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056174E-03  (-0.7943251E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 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   =      -508.93106780
  -exchange      EXHF   =        26.48808066
  -V(xc)+E(xc)   XCENC  =       -66.88600406
  PAW double counting   =     80488.89155666   -80408.12325538
  entropy T*S    EENTRO =        -0.00514551
  eigenvalues    EBANDS =       -34.82258147
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87712962 eV

  energy without entropy =      -10.87198411  energy(sigma->0) =      -10.87541445
  exchange ACFDT corr.  =        -0.00859093  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6459: real time      0.6509
    SETDIJ:  cpu time      1.2356: real time      1.2411
    TRIAL :  cpu time     97.5567: real time     98.3098
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1320: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     99.5726: real time    100.3376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6620814E-04  (-0.5651868E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0001683 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93156732
  -exchange      EXHF   =        26.48822196
  -V(xc)+E(xc)   XCENC  =       -66.88613002
  PAW double counting   =     81038.39578209   -80957.62769936
  entropy T*S    EENTRO =        -0.00517755
  eigenvalues    EBANDS =       -34.82190042
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87719583 eV

  energy without entropy =      -10.87201827  energy(sigma->0) =      -10.87546998
  exchange ACFDT corr.  =        -0.00859302  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6480
    SETDIJ:  cpu time      1.2363: real time      1.2418
    TRIAL :  cpu time     97.8818: real time     98.6242
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1317: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     99.8954: real time    100.6490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5018775E-04  (-0.4151405E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 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   =      -508.93119762
  -exchange      EXHF   =        26.48836775
  -V(xc)+E(xc)   XCENC  =       -66.88619962
  PAW double counting   =     81144.82614287   -81064.05819598
  entropy T*S    EENTRO =        -0.00520061
  eigenvalues    EBANDS =       -34.82222862
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87724601 eV

  energy without entropy =      -10.87204541  energy(sigma->0) =      -10.87551248
  exchange ACFDT corr.  =        -0.00859144  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6477
    SETDIJ:  cpu time      1.2374: real time      1.2427
    TRIAL :  cpu time     98.0567: real time     98.8136
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.1319: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time    100.0711: real time    100.8392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3781822E-04  (-0.2924407E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 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   =      -508.93011273
  -exchange      EXHF   =        26.48849349
  -V(xc)+E(xc)   XCENC  =       -66.88625193
  PAW double counting   =     81041.24480833   -80960.47686164
  entropy T*S    EENTRO =        -0.00521724
  eigenvalues    EBANDS =       -34.82340150
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87728383 eV

  energy without entropy =      -10.87206659  energy(sigma->0) =      -10.87554475
  exchange ACFDT corr.  =        -0.00858759  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6478
    SETDIJ:  cpu time      1.2365: real time      1.2426
    TRIAL :  cpu time     97.6678: real time     98.4179
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1322: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time     99.6821: real time    100.4439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2700539E-04  (-0.1974151E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 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   =      -508.92912197
  -exchange      EXHF   =        26.48859944
  -V(xc)+E(xc)   XCENC  =       -66.88629360
  PAW double counting   =     80862.70564806   -80781.93768623
  entropy T*S    EENTRO =        -0.00522931
  eigenvalues    EBANDS =       -34.82448207
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87731084 eV

  energy without entropy =      -10.87208153  energy(sigma->0) =      -10.87556774
  exchange ACFDT corr.  =        -0.00858258  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6480
    SETDIJ:  cpu time      1.2347: real time      1.2401
    TRIAL :  cpu time     98.0584: real time     98.8137
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1322: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time    100.0707: real time    100.8375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841471E-04  (-0.1285270E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 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   =      -508.92855420
  -exchange      EXHF   =        26.48869137
  -V(xc)+E(xc)   XCENC  =       -66.88632362
  PAW double counting   =     80677.86344050   -80597.09547158
  entropy T*S    EENTRO =        -0.00523810
  eigenvalues    EBANDS =       -34.82512517
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87732925 eV

  energy without entropy =      -10.87209115  energy(sigma->0) =      -10.87558322
  exchange ACFDT corr.  =        -0.00857712  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6479
    SETDIJ:  cpu time      1.2347: real time      1.2403
    TRIAL :  cpu time     97.9451: real time     98.7006
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1320: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time     99.9575: real time    100.7243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215494E-04  (-0.8331190E-05)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0005718 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92825331
  -exchange      EXHF   =        26.48877234
  -V(xc)+E(xc)   XCENC  =       -66.88634214
  PAW double counting   =     80521.23029532   -80440.46225695
  entropy T*S    EENTRO =        -0.00524453
  eigenvalues    EBANDS =       -34.82556133
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87734141 eV

  energy without entropy =      -10.87209688  energy(sigma->0) =      -10.87559323
  exchange ACFDT corr.  =        -0.00857161  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6475
    SETDIJ:  cpu time      1.2182: real time      1.2234
    TRIAL :  cpu time     98.0332: real time     98.7876
    CORREC:  cpu time      0.0018: real time      0.0019
    EDDIAG:  cpu time     97.2004: real time     97.9517
    CHARGE:  cpu time      0.1318: real time      0.1329
    --------------------------------------------
      LOOP:  cpu time    197.2286: real time    198.7456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8016737E-05  (-0.5525075E-05)
 number of electron      12.0000000 magnetization      -0.0000009
 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   =      -508.92805703
  -exchange      EXHF   =        26.48890259
  -V(xc)+E(xc)   XCENC  =       -66.88635358
  PAW double counting   =     80401.29996691   -80320.53194047
  entropy T*S    EENTRO =        -0.00524927
  eigenvalues    EBANDS =       -34.82580628
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87734942 eV

  energy without entropy =      -10.87210016  energy(sigma->0) =      -10.87559967
  exchange ACFDT corr.  =        -0.00856628  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.5714


 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 :   2.6071     XC(G=0):  -4.7775     alpha+bet : -8.1680

 Fermi energy:         2.6070500208

 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      11.5098      0.00000
     12      11.8962      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      10.9304      0.00000
     11      11.2039      0.00000
     12      11.5112      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      10.9304      0.00000
     11      11.2287      0.00000
     12      11.4910      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       8.7315      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       8.7315      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       8.7315      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       8.7315      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       8.7315      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       8.7315      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      0.45216
      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    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      0.45219
      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      0.41322
      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      0.41322
      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      0.41324
      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      0.41324
      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      0.41322
      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:         2.6070500208

 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      10.4088      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       5.3932     -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       7.4982     -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      10.2157      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       7.6635     -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       0.3518      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      -0.9576      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    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      -0.9576      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    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      0.41321
      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      0.41321
      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      -0.9576      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    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      0.0015: real time      0.0015
    FORHF :  cpu time     80.2526: real time     80.8091
    FORNL :  cpu time      0.3313: real time      0.3353
    FORCOR:  cpu time      1.8634: real time      1.8733
    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
 -----------------------------------------------------------------------------------------------
   -.354E-05 -.945E-06 0.156E+03   0.410E-13 0.244E-13 -.155E+03   0.347E-05 0.968E-06 -.131E+01
   0.231E-05 0.583E-06 0.520E+02   -.130E-12 -.787E-13 -.519E+02   -.169E-05 -.395E-06 0.196E+00
   0.119E-05 0.675E-06 -.520E+02   0.130E-12 0.811E-13 0.519E+02   -.690E-06 -.621E-06 -.196E+00
   -.371E-05 -.470E-06 -.156E+03   -.406E-13 -.220E-13 0.155E+03   0.406E-05 0.533E-06 0.131E+01
 -----------------------------------------------------------------------------------------------
   -.471E-05 -.598E-06 0.539E-04   0.721E-15 0.484E-14 -.284E-13   0.515E-05 0.485E-06 -.288E-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      0.231600
      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      1.8668: real time      1.8769


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.268E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.0804: real time      1.3482
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0302: real time      0.0303
    POTLOK:  cpu time      1.8785: real time      1.8895
    EDDIAG:  cpu time     97.6129: real time     98.4005
    CHARGE:  cpu time      0.1324: real time      0.1335
 writing wavefunctions
     LOOP+:  cpu time   2688.6182: real time   2710.1448


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


    POTLOK:  cpu time      0.6430: real time      0.6481
    SETDIJ:  cpu time      1.2349: real time      1.2403
    TRIAL :  cpu time     98.1578: real time     98.9416
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time    100.1739: real time    100.9699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5924014E-03  (-0.1839316E-02)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0006598 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.40016993
  -exchange      EXHF   =        26.48906599
  -V(xc)+E(xc)   XCENC  =       -66.88646670
  PAW double counting   =     80315.42815416   -80234.66017520
  entropy T*S    EENTRO =        -0.00534231
  eigenvalues    EBANDS =       -34.61032487
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87674901 eV

  energy without entropy =      -10.87140670  energy(sigma->0) =      -10.87496824
  exchange ACFDT corr.  =        -0.00874417  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6472
    SETDIJ:  cpu time      1.2350: real time      1.2405
    TRIAL :  cpu time     98.0040: real time     98.7818
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time    100.0168: real time    100.8060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243387E-02  (-0.1258406E-02)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0006544 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.31954964
  -exchange      EXHF   =        26.48772713
  -V(xc)+E(xc)   XCENC  =       -66.88702167
  PAW double counting   =     80314.24334017   -80233.47523479
  entropy T*S    EENTRO =        -0.00533579
  eigenvalues    EBANDS =       -34.69043066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87799239 eV

  energy without entropy =      -10.87265660  energy(sigma->0) =      -10.87621380
  exchange ACFDT corr.  =        -0.00874055  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6474
    SETDIJ:  cpu time      1.2347: real time      1.2400
    TRIAL :  cpu time     98.1306: real time     98.9091
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1331: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time    100.1430: real time    100.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9001038E-03  (-0.5270221E-03)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0006554 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.21688590
  -exchange      EXHF   =        26.48643091
  -V(xc)+E(xc)   XCENC  =       -66.88759303
  PAW double counting   =     80314.37377003   -80233.60565392
  entropy T*S    EENTRO =        -0.00533472
  eigenvalues    EBANDS =       -34.79214416
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87889250 eV

  energy without entropy =      -10.87355778  energy(sigma->0) =      -10.87711426
  exchange ACFDT corr.  =        -0.00873518  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6475
    SETDIJ:  cpu time      1.2356: real time      1.2407
    TRIAL :  cpu time     98.0291: real time     98.8066
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1324: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time    100.0417: real time    100.8306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3152057E-03  (-0.2803487E-03)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0006584 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.14707020
  -exchange      EXHF   =        26.48601094
  -V(xc)+E(xc)   XCENC  =       -66.88783638
  PAW double counting   =     80313.78375193   -80233.01565275
  entropy T*S    EENTRO =        -0.00533862
  eigenvalues    EBANDS =       -34.86159588
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87920770 eV

  energy without entropy =      -10.87386909  energy(sigma->0) =      -10.87742816
  exchange ACFDT corr.  =        -0.00873216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6474
    SETDIJ:  cpu time      1.2346: real time      1.2404
    TRIAL :  cpu time     98.2293: real time     99.0132
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1327: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time    100.2415: real time    101.0374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1978750E-03  (-0.1482498E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006611 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.13212334
  -exchange      EXHF   =        26.48635109
  -V(xc)+E(xc)   XCENC  =       -66.88777579
  PAW double counting   =     80313.39372436   -80232.62569879
  entropy T*S    EENTRO =        -0.00534715
  eigenvalues    EBANDS =       -34.87706387
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87940558 eV

  energy without entropy =      -10.87405843  energy(sigma->0) =      -10.87762319
  exchange ACFDT corr.  =        -0.00873563  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6473
    SETDIJ:  cpu time      1.2338: real time      1.2394
    TRIAL :  cpu time     97.9261: real time     98.7058
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1330: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     99.9377: real time    100.7289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076666E-03  (-0.1013175E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006627 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.15929751
  -exchange      EXHF   =        26.48700047
  -V(xc)+E(xc)   XCENC  =       -66.88757087
  PAW double counting   =     80314.01823669   -80233.25026366
  entropy T*S    EENTRO =        -0.00535668
  eigenvalues    EBANDS =       -34.85079058
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87951324 eV

  energy without entropy =      -10.87415657  energy(sigma->0) =      -10.87772769
  exchange ACFDT corr.  =        -0.00874543  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6472
    SETDIJ:  cpu time      1.2336: real time      1.2389
    TRIAL :  cpu time     97.9069: real time     98.6866
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.9174: real time    100.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6972351E-04  (-0.4345902E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0006629 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.19855823
  -exchange      EXHF   =        26.48758028
  -V(xc)+E(xc)   XCENC  =       -66.88737127
  PAW double counting   =     80315.64267448   -80234.87472274
  entropy T*S    EENTRO =        -0.00536333
  eigenvalues    EBANDS =       -34.81234818
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87958297 eV

  energy without entropy =      -10.87421964  energy(sigma->0) =      -10.87779519
  exchange ACFDT corr.  =        -0.00875716  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6473
    SETDIJ:  cpu time      1.2335: real time      1.2393
    TRIAL :  cpu time     97.9966: real time     98.7783
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1333: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time    100.0082: real time    100.8016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3307789E-04  (-0.3087629E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0006609 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.22571442
  -exchange      EXHF   =        26.48790257
  -V(xc)+E(xc)   XCENC  =       -66.88725559
  PAW double counting   =     80318.26100574   -80237.49304378
  entropy T*S    EENTRO =        -0.00536642
  eigenvalues    EBANDS =       -34.78566661
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87961605 eV

  energy without entropy =      -10.87424963  energy(sigma->0) =      -10.87782724
  exchange ACFDT corr.  =        -0.00876639  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6474
    SETDIJ:  cpu time      1.2338: real time      1.2391
    TRIAL :  cpu time     97.8639: real time     98.6426
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     99.8753: real time    100.6655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2256985E-04  (-0.1846040E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0006571 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.23212159
  -exchange      EXHF   =        26.48793770
  -V(xc)+E(xc)   XCENC  =       -66.88723882
  PAW double counting   =     80322.52744133   -80241.75949521
  entropy T*S    EENTRO =        -0.00536743
  eigenvalues    EBANDS =       -34.77931499
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87963862 eV

  energy without entropy =      -10.87427119  energy(sigma->0) =      -10.87784947
  exchange ACFDT corr.  =        -0.00877160  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6471
    SETDIJ:  cpu time      1.2340: real time      1.2392
    TRIAL :  cpu time     97.7628: real time     98.5391
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1329: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     99.7740: real time    100.5617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1510777E-04  (-0.1196893E-04)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0006523 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.22394384
  -exchange      EXHF   =        26.48779456
  -V(xc)+E(xc)   XCENC  =       -66.88728529
  PAW double counting   =     80328.39158059   -80247.62361236
  entropy T*S    EENTRO =        -0.00536773
  eigenvalues    EBANDS =       -34.78733931
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87965372 eV

  energy without entropy =      -10.87428599  energy(sigma->0) =      -10.87786448
  exchange ACFDT corr.  =        -0.00877396  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6473
    SETDIJ:  cpu time      1.2352: real time      1.2404
    TRIAL :  cpu time     97.8784: real time     98.6583
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     97.8657: real time     98.6678
    CHARGE:  cpu time      0.1322: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time    197.7561: real time    199.3495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8995587E-05  (-0.6622498E-05)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0006482 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.85908622
  -Hartree energ DENC   =      -509.21317820
  -exchange      EXHF   =        26.48754537
  -V(xc)+E(xc)   XCENC  =       -66.88734119
  PAW double counting   =     80335.49923399   -80254.73126163
  entropy T*S    EENTRO =        -0.00536809
  eigenvalues    EBANDS =       -34.79789666
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87966272 eV

  energy without entropy =      -10.87429463  energy(sigma->0) =      -10.87787335
  exchange ACFDT corr.  =        -0.00877555  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0171


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4631       2 -70.3907       3 -70.4006       4 -70.4771
 
 
 
 E-fermi :   2.6061     XC(G=0):  -4.7777     alpha+bet : -8.1680

 Fermi energy:         2.6060785706

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3492      1.00000
      2     -10.0538      1.00000
      3      -8.0212      1.00000
      4      -5.2245      1.00000
      5      -1.9193      1.00000
      6       1.9824      1.00005
      7       4.5148     -0.00000
      8       6.5091     -0.00000
      9       6.7204     -0.00000
     10      10.8276      0.00000
     11      10.8776      0.00000
     12      15.5542      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9790      1.00000
      2      -9.6820      1.00000
      3      -7.6460      1.00000
      4      -4.8402      1.00000
      5      -1.5404      1.00000
      6       2.3593      1.03544
      7       4.8319     -0.00000
      8       6.8175     -0.00000
      9       7.0198     -0.00000
     10      10.9262      0.00000
     11      11.3064      0.00000
     12      11.4808      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9790      1.00000
      2      -9.6820      1.00000
      3      -7.6460      1.00000
      4      -4.8402      1.00000
      5      -1.5404      1.00000
      6       2.3593      1.03544
      7       4.8319     -0.00000
      8       6.8175     -0.00000
      9       7.0198     -0.00000
     10      10.9262      0.00000
     11      11.1330      0.00000
     12      11.5831      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9790      1.00000
      2      -9.6820      1.00000
      3      -7.6460      1.00000
      4      -4.8402      1.00000
      5      -1.5404      1.00000
      6       2.3593      1.03544
      7       4.8319     -0.00000
      8       6.8175     -0.00000
      9       7.0198     -0.00000
     10      10.9262      0.00000
     11      11.1331      0.00000
     12      11.5838      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8679      1.00000
      2      -8.5659      1.00000
      3      -6.5208      1.00000
      4      -3.6935      1.00000
      5      -0.4169      1.00000
      6       3.3973     -0.00000
      7       5.6795     -0.00000
      8       6.6539     -0.00000
      9       7.7077     -0.00000
     10       7.8611     -0.00000
     11       8.1221      0.00000
     12       9.5820      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8679      1.00000
      2      -8.5659      1.00000
      3      -6.5208      1.00000
      4      -3.6935      1.00000
      5      -0.4169      1.00000
      6       3.3973     -0.00000
      7       5.6795     -0.00000
      8       6.6539     -0.00000
      9       7.7077     -0.00000
     10       7.8611     -0.00000
     11       8.1221      0.00000
     12       9.5820      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8679      1.00000
      2      -8.5659      1.00000
      3      -6.5208      1.00000
      4      -3.6935      1.00000
      5      -0.4169      1.00000
      6       3.3973     -0.00000
      7       5.6795     -0.00000
      8       6.6539     -0.00000
      9       7.7077     -0.00000
     10       7.8611     -0.00000
     11       8.1221      0.00000
     12       9.5820      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0132      1.00000
      2      -6.7023      1.00000
      3      -4.6465      1.00000
      4      -1.8190      1.00000
      5       1.2192      1.00000
      6       2.1992      1.00714
      7       3.4268     -0.00000
      8       5.2232     -0.00000
      9       5.3890     -0.00000
     10       7.3898     -0.00000
     11       7.8660     -0.00000
     12      10.4048      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0132      1.00000
      2      -6.7023      1.00000
      3      -4.6465      1.00000
      4      -1.8190      1.00000
      5       1.2192      1.00000
      6       2.1992      1.00714
      7       3.4268     -0.00000
      8       5.2232     -0.00000
      9       5.3890     -0.00000
     10       7.3898     -0.00000
     11       7.8660     -0.00000
     12      10.4048      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0132      1.00000
      2      -6.7023      1.00000
      3      -4.6465      1.00000
      4      -1.8190      1.00000
      5       1.2192      1.00000
      6       2.1992      1.00714
      7       3.4268     -0.00000
      8       5.2232     -0.00000
      9       5.3890     -0.00000
     10       7.3898     -0.00000
     11       7.8660     -0.00000
     12      10.4049      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4083      1.00000
      2      -4.0927      1.00000
      3      -2.0956      1.00000
      4      -2.0778      1.00000
      5      -0.7633      1.00000
      6       0.8875      1.00000
      7       1.6445      1.00000
      8       4.0378     -0.00000
      9       4.2365     -0.00000
     10       7.0386     -0.00000
     11       7.4996     -0.00000
     12       9.8078      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4083      1.00000
      2      -4.0927      1.00000
      3      -2.0956      1.00000
      4      -2.0778      1.00000
      5      -0.7633      1.00000
      6       0.8875      1.00000
      7       1.6445      1.00000
      8       4.0378     -0.00000
      9       4.2365     -0.00000
     10       7.0386     -0.00000
     11       7.4996     -0.00000
     12       9.8078      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4083      1.00000
      2      -4.0927      1.00000
      3      -2.0956      1.00000
      4      -2.0778      1.00000
      5      -0.7633      1.00000
      6       0.8875      1.00000
      7       1.6445      1.00000
      8       4.0378     -0.00000
      9       4.2365     -0.00000
     10       7.0386     -0.00000
     11       7.4996     -0.00000
     12       9.8078      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2384      1.00000
      2      -8.9381      1.00000
      3      -6.8960      1.00000
      4      -4.0749      1.00000
      5      -0.7887      1.00000
      6       3.0723     -0.00239
      7       5.4455     -0.00000
      8       7.3934     -0.00000
      9       7.5471     -0.00000
     10       9.3249      0.00000
     11       9.3318      0.00000
     12      10.2357      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2384      1.00000
      2      -8.9381      1.00000
      3      -6.8960      1.00000
      4      -4.0749      1.00000
      5      -0.7887      1.00000
      6       3.0723     -0.00239
      7       5.4455     -0.00000
      8       7.3934     -0.00000
      9       7.5471     -0.00000
     10       9.3249      0.00000
     11       9.3318      0.00000
     12      10.2349      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2384      1.00000
      2      -8.9381      1.00000
      3      -6.8960      1.00000
      4      -4.0749      1.00000
      5      -0.7887      1.00000
      6       3.0723     -0.00239
      7       5.4455     -0.00000
      8       7.3934     -0.00000
      9       7.5471     -0.00000
     10       9.3249      0.00000
     11       9.3318      0.00000
     12      10.2357      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5783      1.00000
      2      -3.5149      1.00000
      3      -2.2874      1.00000
      4      -2.2347      1.00000
      5      -0.5354      1.00000
      6       0.3398      1.00000
      7       2.6208      0.43998
      8       2.9812     -0.01172
      9       5.3645     -0.00000
     10       5.9368     -0.00000
     11       6.3719     -0.00000
     12       7.5412     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5783      1.00000
      2      -3.5149      1.00000
      3      -2.2874      1.00000
      4      -2.2347      1.00000
      5      -0.5354      1.00000
      6       0.3398      1.00000
      7       2.6208      0.43998
      8       2.9812     -0.01172
      9       5.3645     -0.00000
     10       5.9368     -0.00000
     11       6.3719     -0.00000
     12       7.5412     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5783      1.00000
      2      -3.5149      1.00000
      3      -2.2874      1.00000
      4      -2.2347      1.00000
      5      -0.5354      1.00000
      6       0.3398      1.00000
      7       2.6208      0.44000
      8       2.9812     -0.01172
      9       5.3645     -0.00000
     10       5.9368     -0.00000
     11       6.3719     -0.00000
     12       7.5412     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.8981      1.00000
      2      -5.5829      1.00000
      3      -3.5290      1.00000
      4      -0.7315      1.00000
      5       2.1354      1.00217
      6       3.0780     -0.00211
      7       3.3827     -0.00000
      8       4.3938     -0.00000
      9       4.4251     -0.00000
     10       5.9183     -0.00000
     11       6.5449     -0.00000
     12       6.7649     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.8981      1.00000
      2      -5.5829      1.00000
      3      -3.5290      1.00000
      4      -0.7315      1.00000
      5       2.1354      1.00217
      6       3.0780     -0.00211
      7       3.3827     -0.00000
      8       4.3938     -0.00000
      9       4.4251     -0.00000
     10       5.9183     -0.00000
     11       6.5449     -0.00000
     12       6.7649     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.8981      1.00000
      2      -5.5829      1.00000
      3      -3.5290      1.00000
      4      -0.7315      1.00000
      5       2.1354      1.00217
      6       3.0780     -0.00211
      7       3.3827     -0.00000
      8       4.3938     -0.00000
      9       4.4251     -0.00000
     10       5.9183     -0.00000
     11       6.5449     -0.00000
     12       6.7649     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41916
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41916
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41917
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41916
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41917
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41916
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4213      1.00000
      2      -1.2864      1.00000
      3      -1.2858      1.00000
      4      -0.1220      1.00000
      5      -0.1109      1.00000
      6      -0.0636      1.00000
      7       1.6650      1.00000
      8       1.6713      1.00000
      9       3.1576     -0.00034
     10       4.8846     -0.00000
     11       5.2587     -0.00000
     12       5.2704     -0.00000
 Fermi energy:         2.6060785706

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3492      1.00000
      2     -10.0538      1.00000
      3      -8.0212      1.00000
      4      -5.2245      1.00000
      5      -1.9193      1.00000
      6       1.9824      1.00005
      7       4.5148     -0.00000
      8       6.5091     -0.00000
      9       6.7204     -0.00000
     10      10.8276      0.00000
     11      10.8776      0.00000
     12      15.5609      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9790      1.00000
      2      -9.6820      1.00000
      3      -7.6460      1.00000
      4      -4.8402      1.00000
      5      -1.5404      1.00000
      6       2.3593      1.03544
      7       4.8319     -0.00000
      8       6.8175     -0.00000
      9       7.0198     -0.00000
     10      10.9262      0.00000
     11      11.1329      0.00000
     12      11.5826      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9790      1.00000
      2      -9.6820      1.00000
      3      -7.6460      1.00000
      4      -4.8402      1.00000
      5      -1.5404      1.00000
      6       2.3593      1.03544
      7       4.8319     -0.00000
      8       6.8175     -0.00000
      9       7.0198     -0.00000
     10      10.9262      0.00000
     11      11.1329      0.00000
     12      11.5826      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9790      1.00000
      2      -9.6820      1.00000
      3      -7.6460      1.00000
      4      -4.8402      1.00000
      5      -1.5404      1.00000
      6       2.3593      1.03544
      7       4.8319     -0.00000
      8       6.8175     -0.00000
      9       7.0198     -0.00000
     10      10.9262      0.00000
     11      11.1329      0.00000
     12      11.5826      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8679      1.00000
      2      -8.5659      1.00000
      3      -6.5208      1.00000
      4      -3.6935      1.00000
      5      -0.4169      1.00000
      6       3.3973     -0.00000
      7       5.6795     -0.00000
      8       6.6539     -0.00000
      9       7.7077     -0.00000
     10       7.8611     -0.00000
     11       8.1221      0.00000
     12       9.5820      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8679      1.00000
      2      -8.5659      1.00000
      3      -6.5208      1.00000
      4      -3.6935      1.00000
      5      -0.4169      1.00000
      6       3.3973     -0.00000
      7       5.6795     -0.00000
      8       6.6539     -0.00000
      9       7.7077     -0.00000
     10       7.8611     -0.00000
     11       8.1221      0.00000
     12       9.5820      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8679      1.00000
      2      -8.5659      1.00000
      3      -6.5208      1.00000
      4      -3.6935      1.00000
      5      -0.4169      1.00000
      6       3.3973     -0.00000
      7       5.6795     -0.00000
      8       6.6539     -0.00000
      9       7.7077     -0.00000
     10       7.8611     -0.00000
     11       8.1221      0.00000
     12       9.5820      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0132      1.00000
      2      -6.7023      1.00000
      3      -4.6465      1.00000
      4      -1.8190      1.00000
      5       1.2192      1.00000
      6       2.1992      1.00714
      7       3.4268     -0.00000
      8       5.2232     -0.00000
      9       5.3890     -0.00000
     10       7.3898     -0.00000
     11       7.8660     -0.00000
     12      10.4033      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0132      1.00000
      2      -6.7023      1.00000
      3      -4.6465      1.00000
      4      -1.8190      1.00000
      5       1.2192      1.00000
      6       2.1992      1.00714
      7       3.4268     -0.00000
      8       5.2232     -0.00000
      9       5.3890     -0.00000
     10       7.3898     -0.00000
     11       7.8660     -0.00000
     12      10.4037      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0132      1.00000
      2      -6.7023      1.00000
      3      -4.6465      1.00000
      4      -1.8190      1.00000
      5       1.2192      1.00000
      6       2.1992      1.00714
      7       3.4268     -0.00000
      8       5.2232     -0.00000
      9       5.3890     -0.00000
     10       7.3898     -0.00000
     11       7.8660     -0.00000
     12      10.4048      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4083      1.00000
      2      -4.0927      1.00000
      3      -2.0956      1.00000
      4      -2.0778      1.00000
      5      -0.7633      1.00000
      6       0.8875      1.00000
      7       1.6445      1.00000
      8       4.0378     -0.00000
      9       4.2365     -0.00000
     10       7.0386     -0.00000
     11       7.4996     -0.00000
     12       9.8078      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4083      1.00000
      2      -4.0927      1.00000
      3      -2.0956      1.00000
      4      -2.0778      1.00000
      5      -0.7633      1.00000
      6       0.8875      1.00000
      7       1.6445      1.00000
      8       4.0378     -0.00000
      9       4.2365     -0.00000
     10       7.0386     -0.00000
     11       7.4996     -0.00000
     12       9.8078      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4083      1.00000
      2      -4.0927      1.00000
      3      -2.0956      1.00000
      4      -2.0778      1.00000
      5      -0.7633      1.00000
      6       0.8875      1.00000
      7       1.6445      1.00000
      8       4.0378     -0.00000
      9       4.2365     -0.00000
     10       7.0386     -0.00000
     11       7.4996     -0.00000
     12       9.8078      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2384      1.00000
      2      -8.9381      1.00000
      3      -6.8960      1.00000
      4      -4.0749      1.00000
      5      -0.7887      1.00000
      6       3.0723     -0.00239
      7       5.4455     -0.00000
      8       7.3934     -0.00000
      9       7.5471     -0.00000
     10       9.3249      0.00000
     11       9.3318      0.00000
     12      10.2349      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2384      1.00000
      2      -8.9381      1.00000
      3      -6.8960      1.00000
      4      -4.0749      1.00000
      5      -0.7887      1.00000
      6       3.0723     -0.00239
      7       5.4455     -0.00000
      8       7.3934     -0.00000
      9       7.5471     -0.00000
     10       9.3249      0.00000
     11       9.3318      0.00000
     12      10.2344      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2384      1.00000
      2      -8.9381      1.00000
      3      -6.8960      1.00000
      4      -4.0749      1.00000
      5      -0.7887      1.00000
      6       3.0723     -0.00239
      7       5.4455     -0.00000
      8       7.3934     -0.00000
      9       7.5471     -0.00000
     10       9.3249      0.00000
     11       9.3318      0.00000
     12      10.2373      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7557      1.00000
      2      -7.4484      1.00000
      3      -5.3961      1.00000
      4      -2.5597      1.00000
      5       0.6726      1.00000
      6       4.0260     -0.00000
      7       4.9021     -0.00000
      8       5.8623     -0.00000
      9       6.7040     -0.00000
     10       7.5114     -0.00000
     11       7.6573     -0.00000
     12       8.7469      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5256      1.00000
      2      -5.2095      1.00000
      3      -3.1589      1.00000
      4      -0.5053      1.00000
      5       0.2443      1.00000
      6       1.6159      1.00000
      7       3.0178     -0.00661
      8       3.6297     -0.00000
      9       5.8430     -0.00000
     10       6.4184     -0.00000
     11       6.9406     -0.00000
     12       8.0214     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5783      1.00000
      2      -3.5149      1.00000
      3      -2.2874      1.00000
      4      -2.2347      1.00000
      5      -0.5354      1.00000
      6       0.3398      1.00000
      7       2.6208      0.44001
      8       2.9812     -0.01172
      9       5.3645     -0.00000
     10       5.9368     -0.00000
     11       6.3719     -0.00000
     12       7.5412     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5783      1.00000
      2      -3.5149      1.00000
      3      -2.2874      1.00000
      4      -2.2347      1.00000
      5      -0.5354      1.00000
      6       0.3398      1.00000
      7       2.6208      0.44001
      8       2.9812     -0.01172
      9       5.3645     -0.00000
     10       5.9368     -0.00000
     11       6.3719     -0.00000
     12       7.5412     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5783      1.00000
      2      -3.5149      1.00000
      3      -2.2874      1.00000
      4      -2.2347      1.00000
      5      -0.5354      1.00000
      6       0.3398      1.00000
      7       2.6208      0.43999
      8       2.9812     -0.01172
      9       5.3645     -0.00000
     10       5.9368     -0.00000
     11       6.3719     -0.00000
     12       7.5412     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.8981      1.00000
      2      -5.5829      1.00000
      3      -3.5290      1.00000
      4      -0.7315      1.00000
      5       2.1354      1.00217
      6       3.0780     -0.00211
      7       3.3827     -0.00000
      8       4.3938     -0.00000
      9       4.4251     -0.00000
     10       5.9183     -0.00000
     11       6.5449     -0.00000
     12       6.7649     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.8981      1.00000
      2      -5.5829      1.00000
      3      -3.5290      1.00000
      4      -0.7315      1.00000
      5       2.1354      1.00217
      6       3.0780     -0.00211
      7       3.3827     -0.00000
      8       4.3938     -0.00000
      9       4.4251     -0.00000
     10       5.9183     -0.00000
     11       6.5449     -0.00000
     12       6.7649     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.8981      1.00000
      2      -5.5829      1.00000
      3      -3.5290      1.00000
      4      -0.7315      1.00000
      5       2.1354      1.00217
      6       3.0780     -0.00211
      7       3.3827     -0.00000
      8       4.3938     -0.00000
      9       4.4251     -0.00000
     10       5.9183     -0.00000
     11       6.5449     -0.00000
     12       6.7649     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41917
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41917
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41916
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41917
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41916
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.2907      1.00000
      2      -2.9771      1.00000
      3      -1.0207      1.00000
      4      -0.9669      1.00000
      5       0.3205      1.00000
      6       1.7649      1.00000
      7       2.2724      1.01990
      8       2.6254      0.41917
      9       3.8763     -0.00000
     10       5.1536     -0.00000
     11       5.3883     -0.00000
     12       5.9821     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4213      1.00000
      2      -1.2864      1.00000
      3      -1.2858      1.00000
      4      -0.1220      1.00000
      5      -0.1109      1.00000
      6      -0.0636      1.00000
      7       1.6650      1.00000
      8       1.6713      1.00000
      9       3.1576     -0.00034
     10       4.8846     -0.00000
     11       5.2587     -0.00000
     12       5.2704     -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  23.558   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  23.558   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
115.574 -61.731  -0.000  -0.030  -0.000   0.000  -0.031   0.000
-61.731  32.972   0.000   0.007   0.000  -0.000   0.018  -0.000
 -0.000   0.000   2.125   0.000  -0.000  -0.329  -0.000   0.000
 -0.030   0.007   0.000   1.677   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
 -0.031   0.018  -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      0.0015: real time      0.0015
    FORHF :  cpu time     80.2465: real time     80.8242
    FORNL :  cpu time      0.3291: real time      0.3334
    FORCOR:  cpu time      1.8787: real time      1.8890
    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
 -----------------------------------------------------------------------------------------------
   -.903E-06 -.188E-06 0.156E+03   0.411E-13 0.248E-13 -.155E+03   0.782E-06 0.346E-06 -.132E+01
   0.320E-06 -.457E-06 0.521E+02   -.136E-12 -.800E-13 -.520E+02   -.256E-06 0.142E-06 0.145E+00
   0.103E-05 0.422E-05 -.525E+02   0.144E-12 0.878E-13 0.524E+02   -.107E-05 -.476E-05 -.616E-01
   -.230E-05 -.108E-05 -.156E+03   -.490E-13 -.277E-13 0.155E+03   0.276E-05 0.106E-05 0.125E+01
 -----------------------------------------------------------------------------------------------
   -.196E-05 0.266E-05 -.592E-02   0.721E-15 0.484E-14 0.000E+00   0.222E-05 -.321E-05 0.991E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.036391
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.193424
      2.85746      1.64976      4.65503         0.000000      0.000000     -0.164624
      0.00000      0.00000      7.00142        -0.000000     -0.000000      0.007591
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.004831


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.87966272 eV

  energy  without entropy=      -10.87429463  energy(sigma->0) =      -10.87787335
 
 d Force = 0.2269264E-02[ 0.186E-02, 0.268E-02]  d Energy = 0.2313295E-02-0.440E-04
 d Force =-0.2572770E+00[-0.260E+00,-0.255E+00]  d Ewald  =-0.2572766E+00-0.410E-06


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


    POTLOK:  cpu time      1.8764: real time      1.8868


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.131E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9517
 eigenvalue spectrum of G is  2.9517


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


    WAVPRE:  cpu time      0.0053: real time      0.0573
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0300: real time      0.0301
    POTLOK:  cpu time      1.8761: real time      1.8867
    EDDIAG:  cpu time     98.0824: real time     98.8558
    CHARGE:  cpu time      0.1328: real time      0.1339
 writing wavefunctions
     LOOP+:  cpu time   1382.7581: real time   1393.9564


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


    POTLOK:  cpu time      0.6442: real time      0.6503
    SETDIJ:  cpu time      1.2367: real time      1.2421
    TRIAL :  cpu time     97.7874: real time     98.5493
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1328: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time     99.8062: real time    100.5815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8931130E-02  (-0.6234146E-02)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0008004 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.50318286
  -exchange      EXHF   =        26.49027361
  -V(xc)+E(xc)   XCENC  =       -66.88660925
  PAW double counting   =     80210.77234688   -80130.00463835
  entropy T*S    EENTRO =        -0.00561540
  eigenvalues    EBANDS =       -34.57231008
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87072259 eV

  energy without entropy =      -10.86510719  energy(sigma->0) =      -10.86885079
  exchange ACFDT corr.  =        -0.00892558  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6482
    SETDIJ:  cpu time      1.2336: real time      1.2392
    TRIAL :  cpu time     98.4373: real time     99.2047
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.4492: real time    101.2280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4625978E-02  (-0.4657514E-02)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0007766 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.49008028
  -exchange      EXHF   =        26.48889191
  -V(xc)+E(xc)   XCENC  =       -66.88728015
  PAW double counting   =     80202.92307508   -80122.15528568
  entropy T*S    EENTRO =        -0.00561148
  eigenvalues    EBANDS =       -34.58808108
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87534857 eV

  energy without entropy =      -10.86973709  energy(sigma->0) =      -10.87347808
  exchange ACFDT corr.  =        -0.00888971  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6483
    SETDIJ:  cpu time      1.2345: real time      1.2399
    TRIAL :  cpu time     98.2515: real time     99.0199
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.2641: real time    101.0441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3461170E-02  (-0.2206591E-02)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0007619 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.38912906
  -exchange      EXHF   =        26.48746923
  -V(xc)+E(xc)   XCENC  =       -66.88801646
  PAW double counting   =     80195.54534351   -80114.77748704
  entropy T*S    EENTRO =        -0.00561293
  eigenvalues    EBANDS =       -34.69040548
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87880974 eV

  energy without entropy =      -10.87319681  energy(sigma->0) =      -10.87693876
  exchange ACFDT corr.  =        -0.00888731  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6477
    SETDIJ:  cpu time      1.2334: real time      1.2389
    TRIAL :  cpu time     98.2647: real time     99.0235
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1328: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time    100.2765: real time    101.0469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1480608E-02  (-0.1096446E-02)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0007507 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.24770525
  -exchange      EXHF   =        26.48693145
  -V(xc)+E(xc)   XCENC  =       -66.88839602
  PAW double counting   =     80191.46494681   -80110.69708279
  entropy T*S    EENTRO =        -0.00561557
  eigenvalues    EBANDS =       -34.83239866
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88029035 eV

  energy without entropy =      -10.87467478  energy(sigma->0) =      -10.87841849
  exchange ACFDT corr.  =        -0.00889845  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6474
    SETDIJ:  cpu time      1.2368: real time      1.2424
    TRIAL :  cpu time     98.3687: real time     99.1336
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time    100.3825: real time    101.1589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8057143E-03  (-0.5934773E-03)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0007403 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.16926324
  -exchange      EXHF   =        26.48734026
  -V(xc)+E(xc)   XCENC  =       -66.88834727
  PAW double counting   =     80193.25461417   -80112.48683862
  entropy T*S    EENTRO =        -0.00562585
  eigenvalues    EBANDS =       -34.91201284
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88109606 eV

  energy without entropy =      -10.87547021  energy(sigma->0) =      -10.87922078
  exchange ACFDT corr.  =        -0.00889332  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6482
    SETDIJ:  cpu time      1.2358: real time      1.2414
    TRIAL :  cpu time     97.8918: real time     98.6486
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.9058: real time    100.6741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4437763E-03  (-0.3760572E-03)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0007306 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.19182934
  -exchange      EXHF   =        26.48830927
  -V(xc)+E(xc)   XCENC  =       -66.88803455
  PAW double counting   =     80202.69592614   -80121.92821203
  entropy T*S    EENTRO =        -0.00564043
  eigenvalues    EBANDS =       -34.89110053
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88153984 eV

  energy without entropy =      -10.87589941  energy(sigma->0) =      -10.87965970
  exchange ACFDT corr.  =        -0.00888040  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6478
    SETDIJ:  cpu time      1.2362: real time      1.2415
    TRIAL :  cpu time     97.9366: real time     98.6955
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1331: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     99.9510: real time    100.7213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2773897E-03  (-0.1853136E-03)
 number of electron      12.0000000 magnetization      -0.0000027
 augmentation part       -0.0007206 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.26975757
  -exchange      EXHF   =        26.48931030
  -V(xc)+E(xc)   XCENC  =       -66.88768073
  PAW double counting   =     80217.97630200   -80137.20865924
  entropy T*S    EENTRO =        -0.00565009
  eigenvalues    EBANDS =       -34.81471860
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88181723 eV

  energy without entropy =      -10.87616714  energy(sigma->0) =      -10.87993387
  exchange ACFDT corr.  =        -0.00886696  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6481
    SETDIJ:  cpu time      1.2366: real time      1.2423
    TRIAL :  cpu time     98.1127: real time     98.8733
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.1274: real time    100.8998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1426922E-03  (-0.1198060E-03)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0007089 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.33660001
  -exchange      EXHF   =        26.48993401
  -V(xc)+E(xc)   XCENC  =       -66.88744952
  PAW double counting   =     80235.42606290   -80154.65843319
  entropy T*S    EENTRO =        -0.00565288
  eigenvalues    EBANDS =       -34.74885106
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88195992 eV

  energy without entropy =      -10.87630704  energy(sigma->0) =      -10.88007563
  exchange ACFDT corr.  =        -0.00885138  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2372: real time      1.2429
    TRIAL :  cpu time     97.9526: real time     98.7130
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1328: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time     99.9683: real time    100.7406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9248617E-04  (-0.7279039E-04)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0006957 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.35693370
  -exchange      EXHF   =        26.49003426
  -V(xc)+E(xc)   XCENC  =       -66.88739919
  PAW double counting   =     80254.04476611   -80173.27712373
  entropy T*S    EENTRO =        -0.00565251
  eigenvalues    EBANDS =       -34.72877033
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88205241 eV

  energy without entropy =      -10.87639990  energy(sigma->0) =      -10.88016824
  exchange ACFDT corr.  =        -0.00883764  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6483
    SETDIJ:  cpu time      1.2345: real time      1.2398
    TRIAL :  cpu time     98.2094: real time     98.9723
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time    100.2217: real time    100.9961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5990452E-04  (-0.4702939E-04)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part       -0.0006827 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.33955869
  -exchange      EXHF   =        26.48977693
  -V(xc)+E(xc)   XCENC  =       -66.88747664
  PAW double counting   =     80273.34630346   -80192.57861847
  entropy T*S    EENTRO =        -0.00565128
  eigenvalues    EBANDS =       -34.74591343
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88211231 eV

  energy without entropy =      -10.87646103  energy(sigma->0) =      -10.88022855
  exchange ACFDT corr.  =        -0.00882990  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6480
    SETDIJ:  cpu time      1.2345: real time      1.2398
    TRIAL :  cpu time     98.0175: real time     98.7753
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.0301: real time    100.7995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3653315E-04  (-0.2539605E-04)
 number of electron      12.0000000 magnetization      -0.0000030
 augmentation part       -0.0006709 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.31474182
  -exchange      EXHF   =        26.48945839
  -V(xc)+E(xc)   XCENC  =       -66.88757872
  PAW double counting   =     80292.33268782   -80211.56495854
  entropy T*S    EENTRO =        -0.00565002
  eigenvalues    EBANDS =       -34.77039174
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88214885 eV

  energy without entropy =      -10.87649883  energy(sigma->0) =      -10.88026551
  exchange ACFDT corr.  =        -0.00882449  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6481
    SETDIJ:  cpu time      1.2337: real time      1.2393
    TRIAL :  cpu time     98.1008: real time     98.8624
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1320: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    100.1118: real time    100.8852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2033669E-04  (-0.1351683E-04)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0006616 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.30340321
  -exchange      EXHF   =        26.48928456
  -V(xc)+E(xc)   XCENC  =       -66.88763443
  PAW double counting   =     80309.94554346   -80229.17780597
  entropy T*S    EENTRO =        -0.00564952
  eigenvalues    EBANDS =       -34.78153061
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88216918 eV

  energy without entropy =      -10.87651966  energy(sigma->0) =      -10.88028601
  exchange ACFDT corr.  =        -0.00881755  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6475
    SETDIJ:  cpu time      1.2334: real time      1.2387
    TRIAL :  cpu time     98.4496: real time     99.2179
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1328: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time    100.4606: real time    101.2403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064871E-04  (-0.7325804E-05)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part       -0.0006546 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.30526497
  -exchange      EXHF   =        26.48927517
  -V(xc)+E(xc)   XCENC  =       -66.88763882
  PAW double counting   =     80325.10643272   -80244.33870740
  entropy T*S    EENTRO =        -0.00564969
  eigenvalues    EBANDS =       -34.77965405
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88217983 eV

  energy without entropy =      -10.87653015  energy(sigma->0) =      -10.88029660
  exchange ACFDT corr.  =        -0.00881031  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6481
    SETDIJ:  cpu time      1.2334: real time      1.2388
    TRIAL :  cpu time     98.1410: real time     98.9017
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     98.0294: real time     98.8025
    CHARGE:  cpu time      0.1327: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time    198.1821: real time    199.7273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5882495E-05  (-0.3812960E-05)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0006492 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.92959388
  -Hartree energ DENC   =      -510.31079005
  -exchange      EXHF   =        26.48940756
  -V(xc)+E(xc)   XCENC  =       -66.88761980
  PAW double counting   =     80337.66415988   -80256.89643627
  entropy T*S    EENTRO =        -0.00564972
  eigenvalues    EBANDS =       -34.77421869
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88218571 eV

  energy without entropy =      -10.87653599  energy(sigma->0) =      -10.88030247
  exchange ACFDT corr.  =        -0.00880442  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9136


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4612       2 -70.3796       3 -70.3951       4 -70.4835
 
 
 
 E-fermi :   2.6061     XC(G=0):  -4.7771     alpha+bet : -8.1680

 Fermi energy:         2.6061148476

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3629      1.00000
      2     -10.0154      1.00000
      3      -8.0423      1.00000
      4      -5.2191      1.00000
      5      -1.9194      1.00000
      6       1.9929      1.00006
      7       4.5080     -0.00000
      8       6.5116     -0.00000
      9       6.7148     -0.00000
     10      10.8291      0.00000
     11      10.8777      0.00000
     12      15.5328      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -9.6435      1.00000
      3      -7.6673      1.00000
      4      -4.8347      1.00000
      5      -1.5405      1.00000
      6       2.3696      1.03518
      7       4.8253     -0.00000
      8       6.8197     -0.00000
      9       7.0146     -0.00000
     10      10.9189      0.00000
     11      11.1364      0.00000
     12      11.5804      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -9.6435      1.00000
      3      -7.6673      1.00000
      4      -4.8347      1.00000
      5      -1.5405      1.00000
      6       2.3696      1.03518
      7       4.8253     -0.00000
      8       6.8197     -0.00000
      9       7.0146     -0.00000
     10      10.9189      0.00000
     11      11.1349      0.00000
     12      11.5799      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -9.6435      1.00000
      3      -7.6673      1.00000
      4      -4.8347      1.00000
      5      -1.5405      1.00000
      6       2.3696      1.03518
      7       4.8253     -0.00000
      8       6.8197     -0.00000
      9       7.0146     -0.00000
     10      10.9189      0.00000
     11      11.1350      0.00000
     12      11.5800      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8820      1.00000
      2      -8.5270      1.00000
      3      -6.5423      1.00000
      4      -3.6877      1.00000
      5      -0.4171      1.00000
      6       3.4061     -0.00000
      7       5.6748     -0.00000
      8       6.6399     -0.00000
      9       7.7260     -0.00000
     10       7.8817     -0.00000
     11       8.1150      0.00000
     12       9.5643      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8820      1.00000
      2      -8.5270      1.00000
      3      -6.5423      1.00000
      4      -3.6877      1.00000
      5      -0.4171      1.00000
      6       3.4061     -0.00000
      7       5.6748     -0.00000
      8       6.6399     -0.00000
      9       7.7260     -0.00000
     10       7.8817     -0.00000
     11       8.1150      0.00000
     12       9.5643      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8820      1.00000
      2      -8.5270      1.00000
      3      -6.5423      1.00000
      4      -3.6877      1.00000
      5      -0.4171      1.00000
      6       3.4061     -0.00000
      7       5.6748     -0.00000
      8       6.6399     -0.00000
      9       7.7260     -0.00000
     10       7.8817     -0.00000
     11       8.1150      0.00000
     12       9.5643      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6627      1.00000
      3      -4.6684      1.00000
      4      -1.8127      1.00000
      5       1.2170      1.00000
      6       2.1856      1.00566
      7       3.4664     -0.00000
      8       5.2166     -0.00000
      9       5.3843     -0.00000
     10       7.3854     -0.00000
     11       7.8706     -0.00000
     12      10.3884      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6627      1.00000
      3      -4.6684      1.00000
      4      -1.8127      1.00000
      5       1.2170      1.00000
      6       2.1856      1.00566
      7       3.4664     -0.00000
      8       5.2166     -0.00000
      9       5.3843     -0.00000
     10       7.3854     -0.00000
     11       7.8706     -0.00000
     12      10.3886      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6627      1.00000
      3      -4.6684      1.00000
      4      -1.8127      1.00000
      5       1.2170      1.00000
      6       2.1856      1.00566
      7       3.4664     -0.00000
      8       5.2166     -0.00000
      9       5.3843     -0.00000
     10       7.3854     -0.00000
     11       7.8706     -0.00000
     12      10.3889      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4236      1.00000
      2      -4.0522      1.00000
      3      -2.1174      1.00000
      4      -2.0919      1.00000
      5      -0.7264      1.00000
      6       0.8846      1.00000
      7       1.6335      1.00000
      8       4.0330     -0.00000
      9       4.2476     -0.00000
     10       7.0422     -0.00000
     11       7.5046     -0.00000
     12       9.7920      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4236      1.00000
      2      -4.0522      1.00000
      3      -2.1174      1.00000
      4      -2.0919      1.00000
      5      -0.7264      1.00000
      6       0.8846      1.00000
      7       1.6335      1.00000
      8       4.0330     -0.00000
      9       4.2476     -0.00000
     10       7.0422     -0.00000
     11       7.5046     -0.00000
     12       9.7920      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4236      1.00000
      2      -4.0522      1.00000
      3      -2.1174      1.00000
      4      -2.0919      1.00000
      5      -0.7264      1.00000
      6       0.8846      1.00000
      7       1.6335      1.00000
      8       4.0330     -0.00000
      9       4.2476     -0.00000
     10       7.0422     -0.00000
     11       7.5046     -0.00000
     12       9.7920      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2524      1.00000
      2      -8.8993      1.00000
      3      -6.9174      1.00000
      4      -4.0692      1.00000
      5      -0.7889      1.00000
      6       3.0819     -0.00196
      7       5.4396     -0.00000
      8       7.3932     -0.00000
      9       7.5443     -0.00000
     10       9.3015      0.00000
     11       9.3225      0.00000
     12      10.2712      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2524      1.00000
      2      -8.8993      1.00000
      3      -6.9174      1.00000
      4      -4.0692      1.00000
      5      -0.7889      1.00000
      6       3.0819     -0.00196
      7       5.4396     -0.00000
      8       7.3932     -0.00000
      9       7.5443     -0.00000
     10       9.3016      0.00000
     11       9.3225      0.00000
     12      10.2687      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2524      1.00000
      2      -8.8993      1.00000
      3      -6.9174      1.00000
      4      -4.0692      1.00000
      5      -0.7889      1.00000
      6       3.0819     -0.00196
      7       5.4396     -0.00000
      8       7.3932     -0.00000
      9       7.5443     -0.00000
     10       9.3015      0.00000
     11       9.3225      0.00000
     12      10.2712      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0531     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5883      1.00000
      2      -3.5374      1.00000
      3      -2.2449      1.00000
      4      -2.1971      1.00000
      5      -0.5557      1.00000
      6       0.3158      1.00000
      7       2.6318      0.39514
      8       2.9832     -0.01137
      9       5.3648     -0.00000
     10       5.9363     -0.00000
     11       6.3589     -0.00000
     12       7.5768     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5883      1.00000
      2      -3.5374      1.00000
      3      -2.2449      1.00000
      4      -2.1971      1.00000
      5      -0.5557      1.00000
      6       0.3158      1.00000
      7       2.6318      0.39515
      8       2.9832     -0.01137
      9       5.3648     -0.00000
     10       5.9363     -0.00000
     11       6.3589     -0.00000
     12       7.5768     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5883      1.00000
      2      -3.5374      1.00000
      3      -2.2449      1.00000
      4      -2.1971      1.00000
      5      -0.5557      1.00000
      6       0.3158      1.00000
      7       2.6318      0.39515
      8       2.9832     -0.01137
      9       5.3648     -0.00000
     10       5.9363     -0.00000
     11       6.3589     -0.00000
     12       7.5768     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9131      1.00000
      2      -5.5430      1.00000
      3      -3.5512      1.00000
      4      -0.7251      1.00000
      5       2.1330      1.00206
      6       3.0570     -0.00323
      7       3.3748     -0.00000
      8       4.4298     -0.00000
      9       4.4627     -0.00000
     10       5.9027     -0.00000
     11       6.5552     -0.00000
     12       6.7406     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9131      1.00000
      2      -5.5430      1.00000
      3      -3.5512      1.00000
      4      -0.7251      1.00000
      5       2.1330      1.00206
      6       3.0570     -0.00323
      7       3.3748     -0.00000
      8       4.4298     -0.00000
      9       4.4627     -0.00000
     10       5.9027     -0.00000
     11       6.5552     -0.00000
     12       6.7406     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9131      1.00000
      2      -5.5430      1.00000
      3      -3.5512      1.00000
      4      -0.7251      1.00000
      5       2.1330      1.00206
      6       3.0570     -0.00323
      7       3.3748     -0.00000
      8       4.4298     -0.00000
      9       4.4627     -0.00000
     10       5.9027     -0.00000
     11       6.5552     -0.00000
     12       6.7406     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44350
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44350
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44351
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44350
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44351
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44350
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4262      1.00000
      2      -1.3110      1.00000
      3      -1.3103      1.00000
      4      -0.1020      1.00000
      5      -0.0625      1.00000
      6      -0.0130      1.00000
      7       1.6434      1.00000
      8       1.6521      1.00000
      9       3.1320     -0.00063
     10       4.8884     -0.00000
     11       5.2563     -0.00000
     12       5.2868     -0.00000
 Fermi energy:         2.6061148476

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3629      1.00000
      2     -10.0154      1.00000
      3      -8.0423      1.00000
      4      -5.2191      1.00000
      5      -1.9194      1.00000
      6       1.9929      1.00006
      7       4.5080     -0.00000
      8       6.5116     -0.00000
      9       6.7148     -0.00000
     10      10.8291      0.00000
     11      10.8777      0.00000
     12      15.5522      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -9.6435      1.00000
      3      -7.6673      1.00000
      4      -4.8347      1.00000
      5      -1.5405      1.00000
      6       2.3696      1.03518
      7       4.8253     -0.00000
      8       6.8197     -0.00000
      9       7.0146     -0.00000
     10      10.9189      0.00000
     11      11.1349      0.00000
     12      11.5798      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -9.6435      1.00000
      3      -7.6673      1.00000
      4      -4.8347      1.00000
      5      -1.5405      1.00000
      6       2.3696      1.03518
      7       4.8253     -0.00000
      8       6.8197     -0.00000
      9       7.0146     -0.00000
     10      10.9189      0.00000
     11      11.1349      0.00000
     12      11.5798      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9928      1.00000
      2      -9.6435      1.00000
      3      -7.6673      1.00000
      4      -4.8347      1.00000
      5      -1.5405      1.00000
      6       2.3696      1.03518
      7       4.8253     -0.00000
      8       6.8197     -0.00000
      9       7.0146     -0.00000
     10      10.9189      0.00000
     11      11.1349      0.00000
     12      11.5798      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8820      1.00000
      2      -8.5270      1.00000
      3      -6.5423      1.00000
      4      -3.6877      1.00000
      5      -0.4171      1.00000
      6       3.4061     -0.00000
      7       5.6748     -0.00000
      8       6.6399     -0.00000
      9       7.7260     -0.00000
     10       7.8817     -0.00000
     11       8.1150      0.00000
     12       9.5643      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8820      1.00000
      2      -8.5270      1.00000
      3      -6.5423      1.00000
      4      -3.6877      1.00000
      5      -0.4171      1.00000
      6       3.4061     -0.00000
      7       5.6748     -0.00000
      8       6.6399     -0.00000
      9       7.7260     -0.00000
     10       7.8817     -0.00000
     11       8.1150      0.00000
     12       9.5643      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8820      1.00000
      2      -8.5270      1.00000
      3      -6.5423      1.00000
      4      -3.6877      1.00000
      5      -0.4171      1.00000
      6       3.4061     -0.00000
      7       5.6748     -0.00000
      8       6.6399     -0.00000
      9       7.7260     -0.00000
     10       7.8817     -0.00000
     11       8.1150      0.00000
     12       9.5643      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6627      1.00000
      3      -4.6684      1.00000
      4      -1.8127      1.00000
      5       1.2170      1.00000
      6       2.1856      1.00566
      7       3.4664     -0.00000
      8       5.2166     -0.00000
      9       5.3843     -0.00000
     10       7.3854     -0.00000
     11       7.8706     -0.00000
     12      10.3830      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6627      1.00000
      3      -4.6684      1.00000
      4      -1.8127      1.00000
      5       1.2170      1.00000
      6       2.1856      1.00566
      7       3.4664     -0.00000
      8       5.2166     -0.00000
      9       5.3843     -0.00000
     10       7.3854     -0.00000
     11       7.8706     -0.00000
     12      10.3841      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0278      1.00000
      2      -6.6627      1.00000
      3      -4.6684      1.00000
      4      -1.8127      1.00000
      5       1.2170      1.00000
      6       2.1856      1.00566
      7       3.4664     -0.00000
      8       5.2166     -0.00000
      9       5.3843     -0.00000
     10       7.3854     -0.00000
     11       7.8706     -0.00000
     12      10.3887      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4236      1.00000
      2      -4.0522      1.00000
      3      -2.1174      1.00000
      4      -2.0919      1.00000
      5      -0.7264      1.00000
      6       0.8846      1.00000
      7       1.6335      1.00000
      8       4.0330     -0.00000
      9       4.2476     -0.00000
     10       7.0422     -0.00000
     11       7.5046     -0.00000
     12       9.7920      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4236      1.00000
      2      -4.0522      1.00000
      3      -2.1174      1.00000
      4      -2.0919      1.00000
      5      -0.7264      1.00000
      6       0.8846      1.00000
      7       1.6335      1.00000
      8       4.0330     -0.00000
      9       4.2476     -0.00000
     10       7.0422     -0.00000
     11       7.5046     -0.00000
     12       9.7920      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4236      1.00000
      2      -4.0522      1.00000
      3      -2.1174      1.00000
      4      -2.0919      1.00000
      5      -0.7264      1.00000
      6       0.8846      1.00000
      7       1.6335      1.00000
      8       4.0330     -0.00000
      9       4.2476     -0.00000
     10       7.0422     -0.00000
     11       7.5046     -0.00000
     12       9.7920      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2524      1.00000
      2      -8.8993      1.00000
      3      -6.9174      1.00000
      4      -4.0692      1.00000
      5      -0.7889      1.00000
      6       3.0819     -0.00196
      7       5.4396     -0.00000
      8       7.3932     -0.00000
      9       7.5443     -0.00000
     10       9.3016      0.00000
     11       9.3225      0.00000
     12      10.2683      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2524      1.00000
      2      -8.8993      1.00000
      3      -6.9174      1.00000
      4      -4.0692      1.00000
      5      -0.7889      1.00000
      6       3.0819     -0.00196
      7       5.4396     -0.00000
      8       7.3932     -0.00000
      9       7.5443     -0.00000
     10       9.3016      0.00000
     11       9.3224      0.00000
     12      10.2667      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2524      1.00000
      2      -8.8993      1.00000
      3      -6.9174      1.00000
      4      -4.0692      1.00000
      5      -0.7889      1.00000
      6       3.0819     -0.00196
      7       5.4396     -0.00000
      8       7.3932     -0.00000
      9       7.5443     -0.00000
     10       9.3015      0.00000
     11       9.3226      0.00000
     12      10.2764      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7701      1.00000
      2      -7.4091      1.00000
      3      -5.4179      1.00000
      4      -2.5536      1.00000
      5       0.6724      1.00000
      6       4.0201     -0.00000
      7       4.9054     -0.00000
      8       5.8974     -0.00000
      9       6.6958     -0.00000
     10       7.5002     -0.00000
     11       7.6412     -0.00000
     12       8.7754      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.1694      1.00000
      3      -3.1809      1.00000
      4      -0.5033      1.00000
      5       0.2370      1.00000
      6       1.6475      1.00000
      7       3.0237     -0.00597
      8       3.6055     -0.00000
      9       5.8391     -0.00000
     10       6.4270     -0.00000
     11       6.9440     -0.00000
     12       8.0530     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5883      1.00000
      2      -3.5374      1.00000
      3      -2.2450      1.00000
      4      -2.1971      1.00000
      5      -0.5557      1.00000
      6       0.3158      1.00000
      7       2.6318      0.39517
      8       2.9832     -0.01137
      9       5.3648     -0.00000
     10       5.9363     -0.00000
     11       6.3589     -0.00000
     12       7.5768     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5883      1.00000
      2      -3.5374      1.00000
      3      -2.2450      1.00000
      4      -2.1971      1.00000
      5      -0.5557      1.00000
      6       0.3158      1.00000
      7       2.6318      0.39517
      8       2.9832     -0.01137
      9       5.3648     -0.00000
     10       5.9363     -0.00000
     11       6.3589     -0.00000
     12       7.5768     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5883      1.00000
      2      -3.5374      1.00000
      3      -2.2450      1.00000
      4      -2.1971      1.00000
      5      -0.5557      1.00000
      6       0.3158      1.00000
      7       2.6318      0.39516
      8       2.9832     -0.01137
      9       5.3648     -0.00000
     10       5.9363     -0.00000
     11       6.3589     -0.00000
     12       7.5768     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9131      1.00000
      2      -5.5430      1.00000
      3      -3.5512      1.00000
      4      -0.7251      1.00000
      5       2.1330      1.00206
      6       3.0570     -0.00323
      7       3.3748     -0.00000
      8       4.4298     -0.00000
      9       4.4627     -0.00000
     10       5.9027     -0.00000
     11       6.5552     -0.00000
     12       6.7406     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9131      1.00000
      2      -5.5430      1.00000
      3      -3.5512      1.00000
      4      -0.7251      1.00000
      5       2.1330      1.00206
      6       3.0570     -0.00323
      7       3.3748     -0.00000
      8       4.4298     -0.00000
      9       4.4627     -0.00000
     10       5.9027     -0.00000
     11       6.5552     -0.00000
     12       6.7406     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9131      1.00000
      2      -5.5430      1.00000
      3      -3.5512      1.00000
      4      -0.7251      1.00000
      5       2.1330      1.00206
      6       3.0570     -0.00323
      7       3.3748     -0.00000
      8       4.4298     -0.00000
      9       4.4627     -0.00000
     10       5.9027     -0.00000
     11       6.5552     -0.00000
     12       6.7406     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44352
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44352
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44351
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44352
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44351
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3068      1.00000
      2      -2.9367      1.00000
      3      -1.0361      1.00000
      4      -0.9883      1.00000
      5       0.3576      1.00000
      6       1.7555      1.00000
      7       2.2657      1.01847
      8       2.6195      0.44352
      9       3.9008     -0.00000
     10       5.1514     -0.00000
     11       5.3921     -0.00000
     12       5.9660     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4262      1.00000
      2      -1.3110      1.00000
      3      -1.3103      1.00000
      4      -0.1020      1.00000
      5      -0.0625      1.00000
      6      -0.0130      1.00000
      7       1.6434      1.00000
      8       1.6521      1.00000
      9       3.1320     -0.00063
     10       4.8884     -0.00000
     11       5.2563     -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  13.803   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  15.783  -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  13.803   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  15.783  -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
115.580 -61.737   0.000  -0.015  -0.000   0.000  -0.034   0.000
-61.737  32.977  -0.000  -0.001   0.000  -0.000   0.019  -0.000
  0.000  -0.000   2.127   0.000  -0.000  -0.330  -0.000   0.000
 -0.015  -0.001   0.000   1.678  -0.000   0.000  -0.258  -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
 -0.034   0.019  -0.000  -0.258   0.000  -0.000   0.040   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
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -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     80.3870: real time     80.9436
    FORNL :  cpu time      0.3297: real time      0.3336
    FORCOR:  cpu time      1.8787: real time      1.8888
    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
 -----------------------------------------------------------------------------------------------
   -.405E-06 -.218E-07 0.157E+03   0.413E-13 0.249E-13 -.155E+03   0.184E-06 0.190E-07 -.135E+01
   0.952E-06 0.698E-06 0.524E+02   -.143E-12 -.848E-13 -.523E+02   -.980E-06 -.771E-06 0.168E-01
   -.845E-06 -.175E-06 -.535E+02   0.145E-12 0.933E-13 0.532E+02   0.909E-06 0.857E-07 0.210E+00
   -.100E-05 -.570E-06 -.156E+03   -.423E-13 -.287E-13 0.154E+03   0.147E-05 0.688E-06 0.115E+01
 -----------------------------------------------------------------------------------------------
   -.299E-06 0.547E-06 -.170E-01   0.721E-15 0.484E-14 0.000E+00   0.158E-05 0.221E-07 0.205E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.021863
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.120222
      2.85746      1.64976      4.63159         0.000000      0.000000     -0.042454
      0.00000      0.00000      7.00250         0.000000      0.000000     -0.055905
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.004861


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88218571 eV

  energy  without entropy=      -10.87653599  energy(sigma->0) =      -10.88030247
 
 d Force = 0.2401092E-02[ 0.935E-03, 0.387E-02]  d Energy = 0.2522994E-02-0.122E-03
 d Force =-0.1070508E+01[-0.108E+01,-0.106E+01]  d Ewald  =-0.1070508E+01-0.980E-07


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


    POTLOK:  cpu time      1.8704: real time      1.8806


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.238E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2066
 eigenvalue spectrum of G is  3.2066


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


    WAVPRE:  cpu time      0.0054: real time      0.0543
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0301: real time      0.0303
    POTLOK:  cpu time      1.8686: real time      1.8792
    EDDIAG:  cpu time     97.9940: real time     98.7640
    CHARGE:  cpu time      0.1325: real time      0.1336
 writing wavefunctions
     LOOP+:  cpu time   1685.0486: real time   1698.3288


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


    POTLOK:  cpu time      0.6442: real time      0.6493
    SETDIJ:  cpu time      1.2324: real time      1.2378
    TRIAL :  cpu time     97.6765: real time     98.4259
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1330: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     99.6911: real time    100.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6547612E-04  (-0.2380691E-03)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0006427 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.56232044
  -Hartree energ DENC   =      -510.79066817
  -exchange      EXHF   =        26.49176106
  -V(xc)+E(xc)   XCENC  =       -66.88687435
  PAW double counting   =     80355.32768416   -80274.56027579
  entropy T*S    EENTRO =        -0.00572967
  eigenvalues    EBANDS =       -34.92977433
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88211436 eV

  energy without entropy =      -10.87638469  energy(sigma->0) =      -10.88020447
  exchange ACFDT corr.  =        -0.00870399  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2335: real time      1.2388
    TRIAL :  cpu time     98.1393: real time     98.8931
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1327: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time    100.1510: real time    100.9163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321280E-03  (-0.1285147E-03)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0006389 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.56232044
  -Hartree energ DENC   =      -510.91236807
  -exchange      EXHF   =        26.49254746
  -V(xc)+E(xc)   XCENC  =       -66.88663066
  PAW double counting   =     80360.05510831   -80279.28773029
  entropy T*S    EENTRO =        -0.00573345
  eigenvalues    EBANDS =       -34.80919717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88224648 eV

  energy without entropy =      -10.87651303  energy(sigma->0) =      -10.88033533
  exchange ACFDT corr.  =        -0.00869379  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6478
    SETDIJ:  cpu time      1.2346: real time      1.2399
    TRIAL :  cpu time     98.3995: real time     99.1513
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.4118: real time    101.1750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007708E-03  (-0.8688625E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0006338 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.56232044
  -Hartree energ DENC   =      -510.98978350
  -exchange      EXHF   =        26.49316674
  -V(xc)+E(xc)   XCENC  =       -66.88643760
  PAW double counting   =     80364.60894291   -80283.84157851
  entropy T*S    EENTRO =        -0.00573288
  eigenvalues    EBANDS =       -34.73267744
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88234725 eV

  energy without entropy =      -10.87661437  energy(sigma->0) =      -10.88043629
  exchange ACFDT corr.  =        -0.00867938  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6477
    SETDIJ:  cpu time      1.2339: real time      1.2392
    TRIAL :  cpu time     98.0525: real time     98.8069
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time    100.0643: real time    100.8302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5772260E-04  (-0.5475951E-04)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part       -0.0006286 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.56232044
  -Hartree energ DENC   =      -510.97860979
  -exchange      EXHF   =        26.49333080
  -V(xc)+E(xc)   XCENC  =       -66.88639513
  PAW double counting   =     80368.15510957   -80287.38772794
  entropy T*S    EENTRO =        -0.00573267
  eigenvalues    EBANDS =       -34.74413321
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88240498 eV

  energy without entropy =      -10.87667230  energy(sigma->0) =      -10.88049409
  exchange ACFDT corr.  =        -0.00867374  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6482
    SETDIJ:  cpu time      1.2336: real time      1.2392
    TRIAL :  cpu time     98.1204: real time     98.8755
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1334: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time    100.1330: real time    100.8997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4129617E-04  (-0.2446622E-04)
 number of electron      12.0000000 magnetization      -0.0000041
 augmentation part       -0.0006235 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.56232044
  -Hartree energ DENC   =      -510.93239993
  -exchange      EXHF   =        26.49325953
  -V(xc)+E(xc)   XCENC  =       -66.88642950
  PAW double counting   =     80371.78444577   -80291.01702446
  entropy T*S    EENTRO =        -0.00573279
  eigenvalues    EBANDS =       -34.79031860
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88244627 eV

  energy without entropy =      -10.87671348  energy(sigma->0) =      -10.88053534
  exchange ACFDT corr.  =        -0.00867674  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2344: real time      1.2398
    TRIAL :  cpu time     98.1887: real time     98.9419
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1320: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    100.2008: real time    100.9655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1735489E-04  (-0.1830171E-04)
 number of electron      12.0000000 magnetization      -0.0000042
 augmentation part       -0.0006190 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.56232044
  -Hartree energ DENC   =      -510.91000816
  -exchange      EXHF   =        26.49322435
  -V(xc)+E(xc)   XCENC  =       -66.88644400
  PAW double counting   =     80375.78613621   -80295.01868727
  entropy T*S    EENTRO =        -0.00573269
  eigenvalues    EBANDS =       -34.81270557
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88246363 eV

  energy without entropy =      -10.87673094  energy(sigma->0) =      -10.88055273
  exchange ACFDT corr.  =        -0.00867678  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6476
    SETDIJ:  cpu time      1.2343: real time      1.2394
    TRIAL :  cpu time     98.4512: real time     99.2089
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1329: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time    100.4632: real time    101.2323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409854E-04  (-0.9493152E-05)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0006150 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.56232044
  -Hartree energ DENC   =      -510.91950896
  -exchange      EXHF   =        26.49327732
  -V(xc)+E(xc)   XCENC  =       -66.88642186
  PAW double counting   =     80379.90861581   -80299.14115157
  entropy T*S    EENTRO =        -0.00573296
  eigenvalues    EBANDS =       -34.80330937
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88247773 eV

  energy without entropy =      -10.87674477  energy(sigma->0) =      -10.88056674
  exchange ACFDT corr.  =        -0.00867083  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6477
    SETDIJ:  cpu time      1.2338: real time      1.2391
    TRIAL :  cpu time     98.2772: real time     99.0377
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     98.0774: real time     98.8598
    CHARGE:  cpu time      0.1318: real time      0.1333
    --------------------------------------------
      LOOP:  cpu time    198.3654: real time    199.9201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7583469E-05  (-0.7078500E-05)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0006112 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.56232044
  -Hartree energ DENC   =      -510.93689251
  -exchange      EXHF   =        26.49335522
  -V(xc)+E(xc)   XCENC  =       -66.88639516
  PAW double counting   =     80384.17181162   -80303.40431486
  entropy T*S    EENTRO =        -0.00573317
  eigenvalues    EBANDS =       -34.78605640
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88248531 eV

  energy without entropy =      -10.87675214  energy(sigma->0) =      -10.88057425
  exchange ACFDT corr.  =        -0.00866485  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8555


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4656       2 -70.3801       3 -70.3918       4 -70.4790
 
 
 
 E-fermi :   2.6056     XC(G=0):  -4.7766     alpha+bet : -8.1680

 Fermi energy:         2.6056398912

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3677      1.00000
      2     -10.0133      1.00000
      3      -8.0448      1.00000
      4      -5.2163      1.00000
      5      -1.9188      1.00000
      6       1.9973      1.00007
      7       4.5084     -0.00000
      8       6.5121     -0.00000
      9       6.7154     -0.00000
     10      10.8306      0.00000
     11      10.8776      0.00000
     12      15.5270      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9976      1.00000
      2      -9.6413      1.00000
      3      -7.6698      1.00000
      4      -4.8319      1.00000
      5      -1.5400      1.00000
      6       2.3740      1.03479
      7       4.8258     -0.00000
      8       6.8202     -0.00000
      9       7.0152     -0.00000
     10      10.9176      0.00000
     11      11.1355      0.00000
     12      11.5785      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9976      1.00000
      2      -9.6413      1.00000
      3      -7.6698      1.00000
      4      -4.8319      1.00000
      5      -1.5400      1.00000
      6       2.3740      1.03479
      7       4.8258     -0.00000
      8       6.8202     -0.00000
      9       7.0152     -0.00000
     10      10.9176      0.00000
     11      11.1352      0.00000
     12      11.5781      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9976      1.00000
      2      -9.6413      1.00000
      3      -7.6698      1.00000
      4      -4.8319      1.00000
      5      -1.5400      1.00000
      6       2.3740      1.03479
      7       4.8258     -0.00000
      8       6.8202     -0.00000
      9       7.0152     -0.00000
     10      10.9176      0.00000
     11      11.1352      0.00000
     12      11.5781      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8869      1.00000
      2      -8.5248      1.00000
      3      -6.5448      1.00000
      4      -3.6848      1.00000
      5      -0.4166      1.00000
      6       3.4100     -0.00000
      7       5.6750     -0.00000
      8       6.6358     -0.00000
      9       7.7276     -0.00000
     10       7.8833     -0.00000
     11       8.1146      0.00000
     12       9.5623      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8869      1.00000
      2      -8.5248      1.00000
      3      -6.5448      1.00000
      4      -3.6848      1.00000
      5      -0.4166      1.00000
      6       3.4100     -0.00000
      7       5.6750     -0.00000
      8       6.6358     -0.00000
      9       7.7276     -0.00000
     10       7.8833     -0.00000
     11       8.1146      0.00000
     12       9.5623      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8869      1.00000
      2      -8.5248      1.00000
      3      -6.5448      1.00000
      4      -3.6848      1.00000
      5      -0.4166      1.00000
      6       3.4100     -0.00000
      7       5.6750     -0.00000
      8       6.6358     -0.00000
      9       7.7276     -0.00000
     10       7.8833     -0.00000
     11       8.1146      0.00000
     12       9.5623      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0328      1.00000
      2      -6.6605      1.00000
      3      -4.6710      1.00000
      4      -1.8097      1.00000
      5       1.2163      1.00000
      6       2.1817      1.00526
      7       3.4687     -0.00000
      8       5.2168     -0.00000
      9       5.3857     -0.00000
     10       7.3860     -0.00000
     11       7.8732     -0.00000
     12      10.3823      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0328      1.00000
      2      -6.6605      1.00000
      3      -4.6710      1.00000
      4      -1.8097      1.00000
      5       1.2163      1.00000
      6       2.1817      1.00526
      7       3.4687     -0.00000
      8       5.2168     -0.00000
      9       5.3857     -0.00000
     10       7.3860     -0.00000
     11       7.8732     -0.00000
     12      10.3827      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0328      1.00000
      2      -6.6605      1.00000
      3      -4.6710      1.00000
      4      -1.8097      1.00000
      5       1.2163      1.00000
      6       2.1817      1.00526
      7       3.4687     -0.00000
      8       5.2168     -0.00000
      9       5.3857     -0.00000
     10       7.3860     -0.00000
     11       7.8732     -0.00000
     12      10.3834      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4288      1.00000
      2      -4.0500      1.00000
      3      -2.1213      1.00000
      4      -2.0960      1.00000
      5      -0.7241      1.00000
      6       0.8858      1.00000
      7       1.6330      1.00000
      8       4.0332     -0.00000
      9       4.2512     -0.00000
     10       7.0437     -0.00000
     11       7.5080     -0.00000
     12       9.7866      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4288      1.00000
      2      -4.0500      1.00000
      3      -2.1213      1.00000
      4      -2.0960      1.00000
      5      -0.7241      1.00000
      6       0.8858      1.00000
      7       1.6330      1.00000
      8       4.0332     -0.00000
      9       4.2512     -0.00000
     10       7.0437     -0.00000
     11       7.5080     -0.00000
     12       9.7866      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4288      1.00000
      2      -4.0500      1.00000
      3      -2.1213      1.00000
      4      -2.0960      1.00000
      5      -0.7241      1.00000
      6       0.8858      1.00000
      7       1.6330      1.00000
      8       4.0332     -0.00000
      9       4.2512     -0.00000
     10       7.0437     -0.00000
     11       7.5080     -0.00000
     12       9.7866      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2572      1.00000
      2      -8.8972      1.00000
      3      -6.9199      1.00000
      4      -4.0663      1.00000
      5      -0.7884      1.00000
      6       3.0861     -0.00179
      7       5.4401     -0.00000
      8       7.3932     -0.00000
      9       7.5446     -0.00000
     10       9.2964      0.00000
     11       9.3184      0.00000
     12      10.2731      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2572      1.00000
      2      -8.8972      1.00000
      3      -6.9199      1.00000
      4      -4.0663      1.00000
      5      -0.7884      1.00000
      6       3.0861     -0.00179
      7       5.4401     -0.00000
      8       7.3932     -0.00000
      9       7.5446     -0.00000
     10       9.2964      0.00000
     11       9.3183      0.00000
     12      10.2705      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2572      1.00000
      2      -8.8972      1.00000
      3      -6.9199      1.00000
      4      -4.0663      1.00000
      5      -0.7884      1.00000
      6       3.0861     -0.00179
      7       5.4401     -0.00000
      8       7.3932     -0.00000
      9       7.5446     -0.00000
     10       9.2964      0.00000
     11       9.3184      0.00000
     12      10.2732      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5930      1.00000
      2      -3.5436      1.00000
      3      -2.2429      1.00000
      4      -2.1951      1.00000
      5      -0.5585      1.00000
      6       0.3134      1.00000
      7       2.6357      0.37819
      8       2.9854     -0.01104
      9       5.3643     -0.00000
     10       5.9371     -0.00000
     11       6.3550     -0.00000
     12       7.5790     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5930      1.00000
      2      -3.5436      1.00000
      3      -2.2429      1.00000
      4      -2.1951      1.00000
      5      -0.5585      1.00000
      6       0.3134      1.00000
      7       2.6357      0.37819
      8       2.9854     -0.01104
      9       5.3643     -0.00000
     10       5.9371     -0.00000
     11       6.3550     -0.00000
     12       7.5790     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5930      1.00000
      2      -3.5436      1.00000
      3      -2.2429      1.00000
      4      -2.1951      1.00000
      5      -0.5585      1.00000
      6       0.3134      1.00000
      7       2.6357      0.37820
      8       2.9854     -0.01104
      9       5.3643     -0.00000
     10       5.9371     -0.00000
     11       6.3550     -0.00000
     12       7.5790     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9183      1.00000
      2      -5.5408      1.00000
      3      -3.5539      1.00000
      4      -0.7221      1.00000
      5       2.1317      1.00201
      6       3.0512     -0.00364
      7       3.3717     -0.00000
      8       4.4312     -0.00000
      9       4.4651     -0.00000
     10       5.9008     -0.00000
     11       6.5594     -0.00000
     12       6.7381     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9183      1.00000
      2      -5.5408      1.00000
      3      -3.5539      1.00000
      4      -0.7221      1.00000
      5       2.1317      1.00201
      6       3.0512     -0.00364
      7       3.3717     -0.00000
      8       4.4312     -0.00000
      9       4.4651     -0.00000
     10       5.9008     -0.00000
     11       6.5594     -0.00000
     12       6.7381     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9183      1.00000
      2      -5.5408      1.00000
      3      -3.5539      1.00000
      4      -0.7221      1.00000
      5       2.1317      1.00201
      6       3.0512     -0.00364
      7       3.3717     -0.00000
      8       4.4312     -0.00000
      9       4.4651     -0.00000
     10       5.9008     -0.00000
     11       6.5594     -0.00000
     12       6.7381     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45283
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45283
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45283
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45283
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45283
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45283
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4304      1.00000
      2      -1.3180      1.00000
      3      -1.3166      1.00000
      4      -0.1027      1.00000
      5      -0.0592      1.00000
      6      -0.0101      1.00000
      7       1.6427      1.00000
      8       1.6473      1.00000
      9       3.1295     -0.00068
     10       4.8909     -0.00000
     11       5.2599     -0.00000
     12       5.2896     -0.00000
 Fermi energy:         2.6056398912

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3677      1.00000
      2     -10.0133      1.00000
      3      -8.0448      1.00000
      4      -5.2163      1.00000
      5      -1.9188      1.00000
      6       1.9973      1.00007
      7       4.5084     -0.00000
      8       6.5121     -0.00000
      9       6.7154     -0.00000
     10      10.8306      0.00000
     11      10.8776      0.00000
     12      15.5477      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9976      1.00000
      2      -9.6413      1.00000
      3      -7.6698      1.00000
      4      -4.8319      1.00000
      5      -1.5400      1.00000
      6       2.3740      1.03479
      7       4.8258     -0.00000
      8       6.8202     -0.00000
      9       7.0152     -0.00000
     10      10.9176      0.00000
     11      11.1352      0.00000
     12      11.5780      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9976      1.00000
      2      -9.6413      1.00000
      3      -7.6698      1.00000
      4      -4.8319      1.00000
      5      -1.5400      1.00000
      6       2.3740      1.03479
      7       4.8258     -0.00000
      8       6.8202     -0.00000
      9       7.0152     -0.00000
     10      10.9176      0.00000
     11      11.1352      0.00000
     12      11.5780      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.9976      1.00000
      2      -9.6413      1.00000
      3      -7.6698      1.00000
      4      -4.8319      1.00000
      5      -1.5400      1.00000
      6       2.3740      1.03479
      7       4.8258     -0.00000
      8       6.8202     -0.00000
      9       7.0152     -0.00000
     10      10.9176      0.00000
     11      11.1352      0.00000
     12      11.5780      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8869      1.00000
      2      -8.5248      1.00000
      3      -6.5448      1.00000
      4      -3.6848      1.00000
      5      -0.4166      1.00000
      6       3.4100     -0.00000
      7       5.6750     -0.00000
      8       6.6358     -0.00000
      9       7.7276     -0.00000
     10       7.8833     -0.00000
     11       8.1146      0.00000
     12       9.5623      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8869      1.00000
      2      -8.5248      1.00000
      3      -6.5448      1.00000
      4      -3.6848      1.00000
      5      -0.4166      1.00000
      6       3.4100     -0.00000
      7       5.6750     -0.00000
      8       6.6358     -0.00000
      9       7.7276     -0.00000
     10       7.8833     -0.00000
     11       8.1146      0.00000
     12       9.5623      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.8869      1.00000
      2      -8.5248      1.00000
      3      -6.5448      1.00000
      4      -3.6848      1.00000
      5      -0.4166      1.00000
      6       3.4100     -0.00000
      7       5.6750     -0.00000
      8       6.6358     -0.00000
      9       7.7276     -0.00000
     10       7.8833     -0.00000
     11       8.1146      0.00000
     12       9.5623      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0328      1.00000
      2      -6.6605      1.00000
      3      -4.6710      1.00000
      4      -1.8097      1.00000
      5       1.2163      1.00000
      6       2.1817      1.00526
      7       3.4687     -0.00000
      8       5.2168     -0.00000
      9       5.3857     -0.00000
     10       7.3860     -0.00000
     11       7.8732     -0.00000
     12      10.3723      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0328      1.00000
      2      -6.6605      1.00000
      3      -4.6710      1.00000
      4      -1.8097      1.00000
      5       1.2163      1.00000
      6       2.1817      1.00526
      7       3.4687     -0.00000
      8       5.2168     -0.00000
      9       5.3857     -0.00000
     10       7.3860     -0.00000
     11       7.8732     -0.00000
     12      10.3740      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0328      1.00000
      2      -6.6605      1.00000
      3      -4.6710      1.00000
      4      -1.8097      1.00000
      5       1.2163      1.00000
      6       2.1817      1.00526
      7       3.4687     -0.00000
      8       5.2168     -0.00000
      9       5.3857     -0.00000
     10       7.3860     -0.00000
     11       7.8732     -0.00000
     12      10.3827      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4288      1.00000
      2      -4.0500      1.00000
      3      -2.1213      1.00000
      4      -2.0960      1.00000
      5      -0.7241      1.00000
      6       0.8858      1.00000
      7       1.6330      1.00000
      8       4.0332     -0.00000
      9       4.2511     -0.00000
     10       7.0437     -0.00000
     11       7.5080     -0.00000
     12       9.7866      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4288      1.00000
      2      -4.0500      1.00000
      3      -2.1213      1.00000
      4      -2.0960      1.00000
      5      -0.7241      1.00000
      6       0.8858      1.00000
      7       1.6330      1.00000
      8       4.0332     -0.00000
      9       4.2511     -0.00000
     10       7.0437     -0.00000
     11       7.5080     -0.00000
     12       9.7866      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4288      1.00000
      2      -4.0500      1.00000
      3      -2.1213      1.00000
      4      -2.0960      1.00000
      5      -0.7241      1.00000
      6       0.8858      1.00000
      7       1.6330      1.00000
      8       4.0332     -0.00000
      9       4.2511     -0.00000
     10       7.0437     -0.00000
     11       7.5080     -0.00000
     12       9.7866      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2572      1.00000
      2      -8.8972      1.00000
      3      -6.9199      1.00000
      4      -4.0663      1.00000
      5      -0.7884      1.00000
      6       3.0861     -0.00179
      7       5.4401     -0.00000
      8       7.3932     -0.00000
      9       7.5446     -0.00000
     10       9.2964      0.00000
     11       9.3183      0.00000
     12      10.2700      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2572      1.00000
      2      -8.8972      1.00000
      3      -6.9199      1.00000
      4      -4.0663      1.00000
      5      -0.7884      1.00000
      6       3.0861     -0.00179
      7       5.4401     -0.00000
      8       7.3932     -0.00000
      9       7.5446     -0.00000
     10       9.2964      0.00000
     11       9.3183      0.00000
     12      10.2683      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2572      1.00000
      2      -8.8972      1.00000
      3      -6.9199      1.00000
      4      -4.0663      1.00000
      5      -0.7884      1.00000
      6       3.0861     -0.00179
      7       5.4401     -0.00000
      8       7.3932     -0.00000
      9       7.5446     -0.00000
     10       9.2964      0.00000
     11       9.3184      0.00000
     12      10.2788      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7751      1.00000
      2      -7.4069      1.00000
      3      -5.4205      1.00000
      4      -2.5506      1.00000
      5       0.6729      1.00000
      6       4.0191     -0.00000
      7       4.9054     -0.00000
      8       5.8996     -0.00000
      9       6.6956     -0.00000
     10       7.4974     -0.00000
     11       7.6376     -0.00000
     12       8.7763      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5459      1.00000
      2      -5.1672      1.00000
      3      -3.1836      1.00000
      4      -0.5021      1.00000
      5       0.2337      1.00000
      6       1.6492      1.00000
      7       3.0248     -0.00585
      8       3.6026     -0.00000
      9       5.8385     -0.00000
     10       6.4295     -0.00000
     11       6.9443     -0.00000
     12       8.0555     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.5930      1.00000
      2      -3.5436      1.00000
      3      -2.2429      1.00000
      4      -2.1951      1.00000
      5      -0.5585      1.00000
      6       0.3134      1.00000
      7       2.6357      0.37822
      8       2.9854     -0.01104
      9       5.3643     -0.00000
     10       5.9371     -0.00000
     11       6.3550     -0.00000
     12       7.5790     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5930      1.00000
      2      -3.5436      1.00000
      3      -2.2429      1.00000
      4      -2.1951      1.00000
      5      -0.5585      1.00000
      6       0.3134      1.00000
      7       2.6357      0.37822
      8       2.9854     -0.01104
      9       5.3643     -0.00000
     10       5.9371     -0.00000
     11       6.3550     -0.00000
     12       7.5790     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.5930      1.00000
      2      -3.5436      1.00000
      3      -2.2429      1.00000
      4      -2.1951      1.00000
      5      -0.5585      1.00000
      6       0.3134      1.00000
      7       2.6357      0.37821
      8       2.9854     -0.01104
      9       5.3643     -0.00000
     10       5.9371     -0.00000
     11       6.3550     -0.00000
     12       7.5790     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9183      1.00000
      2      -5.5408      1.00000
      3      -3.5539      1.00000
      4      -0.7221      1.00000
      5       2.1317      1.00201
      6       3.0512     -0.00364
      7       3.3717     -0.00000
      8       4.4312     -0.00000
      9       4.4651     -0.00000
     10       5.9007     -0.00000
     11       6.5594     -0.00000
     12       6.7381     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9183      1.00000
      2      -5.5408      1.00000
      3      -3.5539      1.00000
      4      -0.7221      1.00000
      5       2.1317      1.00201
      6       3.0512     -0.00364
      7       3.3717     -0.00000
      8       4.4312     -0.00000
      9       4.4651     -0.00000
     10       5.9008     -0.00000
     11       6.5594     -0.00000
     12       6.7381     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9183      1.00000
      2      -5.5408      1.00000
      3      -3.5539      1.00000
      4      -0.7221      1.00000
      5       2.1317      1.00201
      6       3.0512     -0.00364
      7       3.3717     -0.00000
      8       4.4312     -0.00000
      9       4.4651     -0.00000
     10       5.9008     -0.00000
     11       6.5594     -0.00000
     12       6.7381     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45285
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45285
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45284
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45284
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45284
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3123      1.00000
      2      -2.9346      1.00000
      3      -1.0390      1.00000
      4      -0.9939      1.00000
      5       0.3597      1.00000
      6       1.7545      1.00000
      7       2.2632      1.01789
      8       2.6177      0.45285
      9       3.9025     -0.00000
     10       5.1518     -0.00000
     11       5.3938     -0.00000
     12       5.9648     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4305      1.00000
      2      -1.3180      1.00000
      3      -1.3166      1.00000
      4      -0.1027      1.00000
      5      -0.0592      1.00000
      6      -0.0102      1.00000
      7       1.6427      1.00000
      8       1.6473      1.00000
      9       3.1295     -0.00068
     10       4.8909     -0.00000
     11       5.2599     -0.00000
     12       5.2896     -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  15.775  -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  15.775
 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  -0.012   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  15.775  -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  15.775
 total augmentation occupancy for first ion, spin component:           1
115.565 -61.729  -0.000  -0.008  -0.000   0.000  -0.035   0.000
-61.729  32.973   0.000  -0.005   0.000  -0.000   0.020  -0.000
 -0.000   0.000   2.127   0.000  -0.000  -0.330  -0.000   0.000
 -0.008  -0.005   0.000   1.678  -0.000  -0.000  -0.258   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
 -0.035   0.020  -0.000  -0.258   0.000   0.000   0.040  -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
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -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      0.0015: real time      0.0015
    FORHF :  cpu time     80.4598: real time     81.0178
    FORNL :  cpu time      0.3289: real time      0.3327
    FORCOR:  cpu time      1.8773: 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
 -----------------------------------------------------------------------------------------------
   -.685E-06 0.458E-07 0.157E+03   0.411E-13 0.247E-13 -.155E+03   0.408E-06 -.810E-07 -.136E+01
   0.116E-05 -.732E-08 0.525E+02   -.143E-12 -.839E-13 -.524E+02   -.101E-05 0.331E-07 -.649E-02
   -.891E-06 0.196E-06 -.536E+02   0.144E-12 0.873E-13 0.533E+02   0.832E-06 -.240E-07 0.238E+00
   -.707E-06 -.179E-06 -.156E+03   -.414E-13 -.232E-13 0.154E+03   0.963E-06 0.216E-06 0.116E+01
 -----------------------------------------------------------------------------------------------
   -.152E-07 0.726E-06 -.167E-01   0.721E-15 0.484E-14 0.000E+00   0.119E-05 0.144E-06 0.283E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.018778
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.108732
      2.85746      1.64976      4.62803         0.000000      0.000000     -0.034189
      0.00000      0.00000      6.99964         0.000000      0.000000     -0.055764
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.014048


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88248531 eV

  energy  without entropy=      -10.87675214  energy(sigma->0) =      -10.88057425
 
 d Force = 0.2966949E-03[ 0.282E-03, 0.312E-03]  d Energy = 0.2995959E-03-0.290E-05
 d Force =-0.6327265E+00[-0.633E+00,-0.632E+00]  d Ewald  =-0.6327266E+00 0.228E-07


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


    POTLOK:  cpu time      1.8768: real time      1.8870


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.206E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.0569
 eigenvalue spectrum of G is  9.0569


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


    WAVPRE:  cpu time      0.0054: real time      0.0565
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0301: real time      0.0302
    POTLOK:  cpu time      1.8764: real time      1.8871
    EDDIAG:  cpu time     98.0851: real time     98.8589
    CHARGE:  cpu time      0.1322: real time      0.1334
 writing wavefunctions
     LOOP+:  cpu time   1084.5680: real time   1093.1741


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


    POTLOK:  cpu time      0.6446: real time      0.6496
    SETDIJ:  cpu time      1.2300: real time      1.2351
    TRIAL :  cpu time     97.9241: real time     98.6708
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1325: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.9363: real time    100.6952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6329242E-02  (-0.3580428E-02)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0006856 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.20963099
  -exchange      EXHF   =        26.50525999
  -V(xc)+E(xc)   XCENC  =       -66.88263666
  PAW double counting   =     80285.18237696   -80204.41627488
  entropy T*S    EENTRO =        -0.00602916
  eigenvalues    EBANDS =       -35.62588383
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87614848 eV

  energy without entropy =      -10.87011933  energy(sigma->0) =      -10.87413876
  exchange ACFDT corr.  =        -0.00831676  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6484
    SETDIJ:  cpu time      1.2292: real time      1.2349
    TRIAL :  cpu time     97.7980: real time     98.5424
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1329: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.8064: real time    100.5623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2656499E-02  (-0.2425184E-02)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0006618 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.83878997
  -exchange      EXHF   =        26.50945397
  -V(xc)+E(xc)   XCENC  =       -66.88129498
  PAW double counting   =     80291.23024735   -80210.46421700
  entropy T*S    EENTRO =        -0.00603746
  eigenvalues    EBANDS =       -35.00482873
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87880498 eV

  energy without entropy =      -10.87276752  energy(sigma->0) =      -10.87679250
  exchange ACFDT corr.  =        -0.00823660  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6477
    SETDIJ:  cpu time      1.2189: real time      1.2242
    TRIAL :  cpu time     97.7920: real time     98.5328
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1326: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.7885: real time    100.5408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1872701E-02  (-0.1555520E-02)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0006326 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -514.25051168
  -exchange      EXHF   =        26.51286725
  -V(xc)+E(xc)   XCENC  =       -66.88020215
  PAW double counting   =     80297.25024031   -80216.48424623
  entropy T*S    EENTRO =        -0.00604276
  eigenvalues    EBANDS =       -34.59944126
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88067768 eV

  energy without entropy =      -10.87463493  energy(sigma->0) =      -10.87866343
  exchange ACFDT corr.  =        -0.00819347  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6483
    SETDIJ:  cpu time      1.2191: real time      1.2245
    TRIAL :  cpu time     97.7795: real time     98.5179
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1324: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.7767: real time    100.5266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224770E-02  (-0.9698523E-03)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part       -0.0006032 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -514.21206610
  -exchange      EXHF   =        26.51382883
  -V(xc)+E(xc)   XCENC  =       -66.87991834
  PAW double counting   =     80300.83721132   -80220.07111392
  entropy T*S    EENTRO =        -0.00604836
  eigenvalues    EBANDS =       -34.64045502
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88190245 eV

  energy without entropy =      -10.87585409  energy(sigma->0) =      -10.87988633
  exchange ACFDT corr.  =        -0.00817396  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6485
    SETDIJ:  cpu time      1.2171: real time      1.2227
    TRIAL :  cpu time     97.8684: real time     98.6126
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1331: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     99.8647: real time    100.6203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7449161E-03  (-0.4738272E-03)
 number of electron      12.0000000 magnetization      -0.0000053
 augmentation part       -0.0005773 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.98417126
  -exchange      EXHF   =        26.51338563
  -V(xc)+E(xc)   XCENC  =       -66.88009591
  PAW double counting   =     80306.01187715   -80225.24562804
  entropy T*S    EENTRO =        -0.00604968
  eigenvalues    EBANDS =       -34.86862011
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88264737 eV

  energy without entropy =      -10.87659769  energy(sigma->0) =      -10.88063081
  exchange ACFDT corr.  =        -0.00818957  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6472
    SETDIJ:  cpu time      1.2336: real time      1.2390
    TRIAL :  cpu time     97.8754: real time     98.6219
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.8857: real time    100.6440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3627149E-03  (-0.2959270E-03)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part       -0.0005562 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.86485051
  -exchange      EXHF   =        26.51303596
  -V(xc)+E(xc)   XCENC  =       -66.88022180
  PAW double counting   =     80315.34471553   -80234.57837355
  entropy T*S    EENTRO =        -0.00604631
  eigenvalues    EBANDS =       -34.98791958
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88301009 eV

  energy without entropy =      -10.87696377  energy(sigma->0) =      -10.88099465
  exchange ACFDT corr.  =        -0.00819493  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6472
    SETDIJ:  cpu time      1.2322: real time      1.2375
    TRIAL :  cpu time     97.9525: real time     98.6970
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1322: real time      0.1332
    --------------------------------------------
      LOOP:  cpu time     99.9617: real time    100.7172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2393045E-03  (-0.1775313E-03)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part       -0.0005402 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.90384837
  -exchange      EXHF   =        26.51316552
  -V(xc)+E(xc)   XCENC  =       -66.88016892
  PAW double counting   =     80327.71205626   -80246.94567523
  entropy T*S    EENTRO =        -0.00604254
  eigenvalues    EBANDS =       -34.94938587
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88324939 eV

  energy without entropy =      -10.87720685  energy(sigma->0) =      -10.88123521
  exchange ACFDT corr.  =        -0.00817451  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6481
    SETDIJ:  cpu time      1.2386: real time      1.2439
    TRIAL :  cpu time     97.6622: real time     98.4025
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1328: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.6792: real time    100.4309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401573E-03  (-0.1047990E-03)
 number of electron      12.0000000 magnetization      -0.0000056
 augmentation part       -0.0005280 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.98486818
  -exchange      EXHF   =        26.51341259
  -V(xc)+E(xc)   XCENC  =       -66.88007597
  PAW double counting   =     80340.40053988   -80259.63415028
  entropy T*S    EENTRO =        -0.00604013
  eigenvalues    EBANDS =       -34.86885858
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88338955 eV

  energy without entropy =      -10.87734942  energy(sigma->0) =      -10.88137617
  exchange ACFDT corr.  =        -0.00815135  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6478
    SETDIJ:  cpu time      1.2383: real time      1.2436
    TRIAL :  cpu time     97.8759: real time     98.6188
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1329: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.8922: real time    100.6464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8619735E-04  (-0.6770903E-04)
 number of electron      12.0000000 magnetization      -0.0000057
 augmentation part       -0.0005181 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -514.01369007
  -exchange      EXHF   =        26.51347000
  -V(xc)+E(xc)   XCENC  =       -66.88005287
  PAW double counting   =     80351.91679428   -80271.15043231
  entropy T*S    EENTRO =        -0.00603788
  eigenvalues    EBANDS =       -34.84017818
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88347574 eV

  energy without entropy =      -10.87743786  energy(sigma->0) =      -10.88146312
  exchange ACFDT corr.  =        -0.00813775  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6476
    SETDIJ:  cpu time      1.2334: real time      1.2387
    TRIAL :  cpu time     98.0639: real time     98.8148
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time    100.0746: real time    100.8374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5724930E-04  (-0.4177714E-04)
 number of electron      12.0000000 magnetization      -0.0000059
 augmentation part       -0.0005095 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.98796872
  -exchange      EXHF   =        26.51333557
  -V(xc)+E(xc)   XCENC  =       -66.88009684
  PAW double counting   =     80362.04752388   -80281.28117801
  entropy T*S    EENTRO =        -0.00603550
  eigenvalues    EBANDS =       -34.86576454
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88353299 eV

  energy without entropy =      -10.87749750  energy(sigma->0) =      -10.88152116
  exchange ACFDT corr.  =        -0.00813081  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6482
    SETDIJ:  cpu time      1.2386: real time      1.2442
    TRIAL :  cpu time     98.1358: real time     98.8794
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1332: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time    100.1532: real time    100.9082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3380780E-04  (-0.2217659E-04)
 number of electron      12.0000000 magnetization      -0.0000060
 augmentation part       -0.0005016 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.95683742
  -exchange      EXHF   =        26.51320364
  -V(xc)+E(xc)   XCENC  =       -66.88013897
  PAW double counting   =     80371.77950423   -80291.01316060
  entropy T*S    EENTRO =        -0.00603344
  eigenvalues    EBANDS =       -34.89675572
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88356680 eV

  energy without entropy =      -10.87753336  energy(sigma->0) =      -10.88155565
  exchange ACFDT corr.  =        -0.00812476  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6477
    SETDIJ:  cpu time      1.2377: real time      1.2432
    TRIAL :  cpu time     97.9420: real time     98.6894
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.9573: real time    100.7162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857420E-04  (-0.1312126E-04)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0004939 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.95188532
  -exchange      EXHF   =        26.51319923
  -V(xc)+E(xc)   XCENC  =       -66.88013859
  PAW double counting   =     80382.03738758   -80301.27101950
  entropy T*S    EENTRO =        -0.00603146
  eigenvalues    EBANDS =       -34.90174887
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88358538 eV

  energy without entropy =      -10.87755392  energy(sigma->0) =      -10.88157489
  exchange ACFDT corr.  =        -0.00811738  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6478
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time     97.8766: real time     98.6228
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     99.8909: real time    100.6487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074783E-04  (-0.6975767E-05)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part       -0.0004871 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.96561168
  -exchange      EXHF   =        26.51327296
  -V(xc)+E(xc)   XCENC  =       -66.88011060
  PAW double counting   =     80393.21820515   -80312.45185078
  entropy T*S    EENTRO =        -0.00602928
  eigenvalues    EBANDS =       -34.88812326
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88359612 eV

  energy without entropy =      -10.87756685  energy(sigma->0) =      -10.88158637
  exchange ACFDT corr.  =        -0.00810898  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2388: real time      1.2441
    TRIAL :  cpu time     98.2426: real time     98.9918
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     98.1183: real time     98.8902
    CHARGE:  cpu time      0.1325: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time    198.3781: real time    199.9112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5686292E-05  (-0.3747146E-05)
 number of electron      12.0000000 magnetization      -0.0000063
 augmentation part       -0.0004815 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.66722038
  -Hartree energ DENC   =      -513.97759737
  -exchange      EXHF   =        26.51333801
  -V(xc)+E(xc)   XCENC  =       -66.88008706
  PAW double counting   =     80403.76829722   -80323.00197128
  entropy T*S    EENTRO =        -0.00602717
  eigenvalues    EBANDS =       -34.87619927
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88360181 eV

  energy without entropy =      -10.87757464  energy(sigma->0) =      -10.88159275
  exchange ACFDT corr.  =        -0.00810117  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0104


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4651       2 -70.3728       3 -70.3880       4 -70.4880
 
 
 
 E-fermi :   2.6041     XC(G=0):  -4.7744     alpha+bet : -8.1680

 Fermi energy:         2.6040627341

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3918      1.00000
      2     -10.0107      1.00000
      3      -8.0582      1.00000
      4      -5.2037      1.00000
      5      -1.9168      1.00000
      6       2.0186      1.00014
      7       4.5130     -0.00000
      8       6.5161     -0.00000
      9       6.7197     -0.00000
     10      10.8391      0.00000
     11      10.8767      0.00000
     12      15.4991      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0218      1.00000
      2      -9.6387      1.00000
      3      -7.6833      1.00000
      4      -4.8192      1.00000
      5      -1.5380      1.00000
      6       2.3948      1.02957
      7       4.8303     -0.00000
      8       6.8239     -0.00000
      9       7.0194     -0.00000
     10      10.9120      0.00000
     11      11.1362      0.00000
     12      11.5684      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0218      1.00000
      2      -9.6387      1.00000
      3      -7.6833      1.00000
      4      -4.8192      1.00000
      5      -1.5380      1.00000
      6       2.3948      1.02957
      7       4.8303     -0.00000
      8       6.8239     -0.00000
      9       7.0194     -0.00000
     10      10.9120      0.00000
     11      11.1361      0.00000
     12      11.5683      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0218      1.00000
      2      -9.6387      1.00000
      3      -7.6833      1.00000
      4      -4.8192      1.00000
      5      -1.5380      1.00000
      6       2.3948      1.02957
      7       4.8303     -0.00000
      8       6.8239     -0.00000
      9       7.0194     -0.00000
     10      10.9120      0.00000
     11      11.1361      0.00000
     12      11.5683      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9114      1.00000
      2      -8.5222      1.00000
      3      -6.5585      1.00000
      4      -3.6718      1.00000
      5      -0.4147      1.00000
      6       3.4284     -0.00000
      7       5.6775     -0.00000
      8       6.6161     -0.00000
      9       7.7329     -0.00000
     10       7.8874     -0.00000
     11       8.1137      0.00000
     12       9.5508      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9114      1.00000
      2      -8.5222      1.00000
      3      -6.5585      1.00000
      4      -3.6718      1.00000
      5      -0.4147      1.00000
      6       3.4284     -0.00000
      7       5.6775     -0.00000
      8       6.6161     -0.00000
      9       7.7329     -0.00000
     10       7.8874     -0.00000
     11       8.1137      0.00000
     12       9.5508      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9114      1.00000
      2      -8.5222      1.00000
      3      -6.5585      1.00000
      4      -3.6718      1.00000
      5      -0.4147      1.00000
      6       3.4284     -0.00000
      7       5.6775     -0.00000
      8       6.6161     -0.00000
      9       7.7329     -0.00000
     10       7.8874     -0.00000
     11       8.1137      0.00000
     12       9.5508      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0578      1.00000
      2      -6.6578      1.00000
      3      -4.6851      1.00000
      4      -1.7965      1.00000
      5       1.2117      1.00000
      6       2.1628      1.00379
      7       3.4725     -0.00000
      8       5.2145     -0.00000
      9       5.3934     -0.00000
     10       7.3908     -0.00000
     11       7.8848     -0.00000
     12      10.3522      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0578      1.00000
      2      -6.6578      1.00000
      3      -4.6851      1.00000
      4      -1.7965      1.00000
      5       1.2117      1.00000
      6       2.1628      1.00379
      7       3.4725     -0.00000
      8       5.2145     -0.00000
      9       5.3934     -0.00000
     10       7.3908     -0.00000
     11       7.8848     -0.00000
     12      10.3540      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0578      1.00000
      2      -6.6578      1.00000
      3      -4.6851      1.00000
      4      -1.7965      1.00000
      5       1.2117      1.00000
      6       2.1628      1.00379
      7       3.4725     -0.00000
      8       5.2145     -0.00000
      9       5.3934     -0.00000
     10       7.3908     -0.00000
     11       7.8848     -0.00000
     12      10.3561      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4546      1.00000
      2      -4.0473      1.00000
      3      -2.1411      1.00000
      4      -2.1171      1.00000
      5      -0.7208      1.00000
      6       0.8901      1.00000
      7       1.6291      1.00000
      8       4.0340     -0.00000
      9       4.2662     -0.00000
     10       7.0495     -0.00000
     11       7.5235     -0.00000
     12       9.7604      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4546      1.00000
      2      -4.0473      1.00000
      3      -2.1411      1.00000
      4      -2.1171      1.00000
      5      -0.7208      1.00000
      6       0.8901      1.00000
      7       1.6291      1.00000
      8       4.0340     -0.00000
      9       4.2662     -0.00000
     10       7.0495     -0.00000
     11       7.5235     -0.00000
     12       9.7604      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4546      1.00000
      2      -4.0473      1.00000
      3      -2.1411      1.00000
      4      -2.1171      1.00000
      5      -0.7208      1.00000
      6       0.8901      1.00000
      7       1.6291      1.00000
      8       4.0340     -0.00000
      9       4.2662     -0.00000
     10       7.0495     -0.00000
     11       7.5235     -0.00000
     12       9.7604      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2816      1.00000
      2      -8.8945      1.00000
      3      -6.9335      1.00000
      4      -4.0535      1.00000
      5      -0.7865      1.00000
      6       3.1058     -0.00113
      7       5.4445     -0.00000
      8       7.3948     -0.00000
      9       7.5471     -0.00000
     10       9.2742      0.00000
     11       9.2956      0.00000
     12      10.2754      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2816      1.00000
      2      -8.8945      1.00000
      3      -6.9335      1.00000
      4      -4.0535      1.00000
      5      -0.7865      1.00000
      6       3.1058     -0.00113
      7       5.4445     -0.00000
      8       7.3948     -0.00000
      9       7.5471     -0.00000
     10       9.2742      0.00000
     11       9.2956      0.00000
     12      10.2729      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2816      1.00000
      2      -8.8945      1.00000
      3      -6.9335      1.00000
      4      -4.0535      1.00000
      5      -0.7865      1.00000
      6       3.1058     -0.00113
      7       5.4445     -0.00000
      8       7.3948     -0.00000
      9       7.5471     -0.00000
     10       9.2742      0.00000
     11       9.2956      0.00000
     12      10.2754      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5732      1.00000
      3      -2.2391      1.00000
      4      -2.1947      1.00000
      5      -0.5742      1.00000
      6       0.3008      1.00000
      7       2.6517      0.30903
      8       2.9959     -0.00925
      9       5.3601     -0.00000
     10       5.9402     -0.00000
     11       6.3364     -0.00000
     12       7.5824     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5732      1.00000
      3      -2.2391      1.00000
      4      -2.1947      1.00000
      5      -0.5742      1.00000
      6       0.3008      1.00000
      7       2.6517      0.30903
      8       2.9959     -0.00925
      9       5.3601     -0.00000
     10       5.9402     -0.00000
     11       6.3364     -0.00000
     12       7.5824     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5732      1.00000
      3      -2.2391      1.00000
      4      -2.1947      1.00000
      5      -0.5742      1.00000
      6       0.3008      1.00000
      7       2.6517      0.30903
      8       2.9959     -0.00925
      9       5.3601     -0.00000
     10       5.9402     -0.00000
     11       6.3364     -0.00000
     12       7.5824     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9439      1.00000
      2      -5.5382      1.00000
      3      -3.5686      1.00000
      4      -0.7096      1.00000
      5       2.1241      1.00176
      6       3.0233     -0.00591
      7       3.3563     -0.00000
      8       4.4329     -0.00000
      9       4.4672     -0.00000
     10       5.8896     -0.00000
     11       6.5782     -0.00000
     12       6.7251     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9439      1.00000
      2      -5.5382      1.00000
      3      -3.5686      1.00000
      4      -0.7096      1.00000
      5       2.1241      1.00176
      6       3.0233     -0.00591
      7       3.3563     -0.00000
      8       4.4329     -0.00000
      9       4.4672     -0.00000
     10       5.8896     -0.00000
     11       6.5782     -0.00000
     12       6.7251     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9439      1.00000
      2      -5.5382      1.00000
      3      -3.5686      1.00000
      4      -0.7096      1.00000
      5       2.1241      1.00176
      6       3.0233     -0.00591
      7       3.3563     -0.00000
      8       4.4329     -0.00000
      9       4.4672     -0.00000
     10       5.8896     -0.00000
     11       6.5782     -0.00000
     12       6.7251     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49288
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49288
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49288
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49288
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49288
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49288
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4525      1.00000
      2      -1.3495      1.00000
      3      -1.3484      1.00000
      4      -0.1029      1.00000
      5      -0.0617      1.00000
      6      -0.0053      1.00000
      7       1.6258      1.00000
      8       1.6345      1.00000
      9       3.1172     -0.00087
     10       4.9015     -0.00000
     11       5.2731     -0.00000
     12       5.3047     -0.00000
 Fermi energy:         2.6040627341

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3918      1.00000
      2     -10.0107      1.00000
      3      -8.0583      1.00000
      4      -5.2037      1.00000
      5      -1.9168      1.00000
      6       2.0186      1.00014
      7       4.5130     -0.00000
      8       6.5161     -0.00000
      9       6.7197     -0.00000
     10      10.8391      0.00000
     11      10.8767      0.00000
     12      15.5273      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0218      1.00000
      2      -9.6387      1.00000
      3      -7.6833      1.00000
      4      -4.8192      1.00000
      5      -1.5380      1.00000
      6       2.3948      1.02957
      7       4.8303     -0.00000
      8       6.8239     -0.00000
      9       7.0194     -0.00000
     10      10.9119      0.00000
     11      11.1361      0.00000
     12      11.5683      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0218      1.00000
      2      -9.6387      1.00000
      3      -7.6833      1.00000
      4      -4.8192      1.00000
      5      -1.5380      1.00000
      6       2.3948      1.02957
      7       4.8303     -0.00000
      8       6.8239     -0.00000
      9       7.0194     -0.00000
     10      10.9119      0.00000
     11      11.1361      0.00000
     12      11.5683      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0218      1.00000
      2      -9.6387      1.00000
      3      -7.6833      1.00000
      4      -4.8192      1.00000
      5      -1.5380      1.00000
      6       2.3948      1.02957
      7       4.8303     -0.00000
      8       6.8239     -0.00000
      9       7.0194     -0.00000
     10      10.9119      0.00000
     11      11.1361      0.00000
     12      11.5683      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9114      1.00000
      2      -8.5222      1.00000
      3      -6.5585      1.00000
      4      -3.6719      1.00000
      5      -0.4148      1.00000
      6       3.4284     -0.00000
      7       5.6775     -0.00000
      8       6.6161     -0.00000
      9       7.7329     -0.00000
     10       7.8874     -0.00000
     11       8.1137      0.00000
     12       9.5508      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9114      1.00000
      2      -8.5222      1.00000
      3      -6.5585      1.00000
      4      -3.6719      1.00000
      5      -0.4148      1.00000
      6       3.4284     -0.00000
      7       5.6775     -0.00000
      8       6.6161     -0.00000
      9       7.7329     -0.00000
     10       7.8874     -0.00000
     11       8.1137      0.00000
     12       9.5508      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9114      1.00000
      2      -8.5222      1.00000
      3      -6.5585      1.00000
      4      -3.6719      1.00000
      5      -0.4148      1.00000
      6       3.4284     -0.00000
      7       5.6775     -0.00000
      8       6.6161     -0.00000
      9       7.7329     -0.00000
     10       7.8874     -0.00000
     11       8.1137      0.00000
     12       9.5508      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0578      1.00000
      2      -6.6578      1.00000
      3      -4.6851      1.00000
      4      -1.7965      1.00000
      5       1.2117      1.00000
      6       2.1628      1.00379
      7       3.4725     -0.00000
      8       5.2145     -0.00000
      9       5.3934     -0.00000
     10       7.3908     -0.00000
     11       7.8848     -0.00000
     12      10.3319      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0578      1.00000
      2      -6.6578      1.00000
      3      -4.6851      1.00000
      4      -1.7965      1.00000
      5       1.2117      1.00000
      6       2.1628      1.00379
      7       3.4725     -0.00000
      8       5.2145     -0.00000
      9       5.3934     -0.00000
     10       7.3908     -0.00000
     11       7.8848     -0.00000
     12      10.3350      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0578      1.00000
      2      -6.6578      1.00000
      3      -4.6851      1.00000
      4      -1.7965      1.00000
      5       1.2117      1.00000
      6       2.1628      1.00379
      7       3.4725     -0.00000
      8       5.2145     -0.00000
      9       5.3934     -0.00000
     10       7.3908     -0.00000
     11       7.8848     -0.00000
     12      10.3533      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4546      1.00000
      2      -4.0473      1.00000
      3      -2.1411      1.00000
      4      -2.1171      1.00000
      5      -0.7208      1.00000
      6       0.8901      1.00000
      7       1.6291      1.00000
      8       4.0340     -0.00000
      9       4.2662     -0.00000
     10       7.0495     -0.00000
     11       7.5235     -0.00000
     12       9.7604      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4546      1.00000
      2      -4.0473      1.00000
      3      -2.1411      1.00000
      4      -2.1171      1.00000
      5      -0.7208      1.00000
      6       0.8901      1.00000
      7       1.6291      1.00000
      8       4.0340     -0.00000
      9       4.2662     -0.00000
     10       7.0495     -0.00000
     11       7.5235     -0.00000
     12       9.7604      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4546      1.00000
      2      -4.0473      1.00000
      3      -2.1411      1.00000
      4      -2.1171      1.00000
      5      -0.7208      1.00000
      6       0.8901      1.00000
      7       1.6291      1.00000
      8       4.0340     -0.00000
      9       4.2662     -0.00000
     10       7.0495     -0.00000
     11       7.5235     -0.00000
     12       9.7604      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2816      1.00000
      2      -8.8945      1.00000
      3      -6.9335      1.00000
      4      -4.0535      1.00000
      5      -0.7865      1.00000
      6       3.1058     -0.00113
      7       5.4445     -0.00000
      8       7.3948     -0.00000
      9       7.5471     -0.00000
     10       9.2742      0.00000
     11       9.2956      0.00000
     12      10.2725      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2816      1.00000
      2      -8.8945      1.00000
      3      -6.9335      1.00000
      4      -4.0535      1.00000
      5      -0.7865      1.00000
      6       3.1058     -0.00113
      7       5.4445     -0.00000
      8       7.3948     -0.00000
      9       7.5471     -0.00000
     10       9.2742      0.00000
     11       9.2956      0.00000
     12      10.2709      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2816      1.00000
      2      -8.8945      1.00000
      3      -6.9335      1.00000
      4      -4.0535      1.00000
      5      -0.7865      1.00000
      6       3.1058     -0.00113
      7       5.4445     -0.00000
      8       7.3948     -0.00000
      9       7.5471     -0.00000
     10       9.2742      0.00000
     11       9.2956      0.00000
     12      10.2807      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7999      1.00000
      2      -7.4043      1.00000
      3      -5.4345      1.00000
      4      -2.5374      1.00000
      5       0.6744      1.00000
      6       4.0134     -0.00000
      7       4.9045     -0.00000
      8       5.9027     -0.00000
      9       6.6965     -0.00000
     10       7.4826     -0.00000
     11       7.6196     -0.00000
     12       8.7779      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5715      1.00000
      2      -5.1646      1.00000
      3      -3.1983      1.00000
      4      -0.4981      1.00000
      5       0.2167      1.00000
      6       1.6510      1.00000
      7       3.0282     -0.00537
      8       3.5877     -0.00000
      9       5.8347     -0.00000
     10       6.4397     -0.00000
     11       6.9446     -0.00000
     12       8.0614     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5732      1.00000
      3      -2.2391      1.00000
      4      -2.1947      1.00000
      5      -0.5742      1.00000
      6       0.3008      1.00000
      7       2.6517      0.30907
      8       2.9959     -0.00925
      9       5.3601     -0.00000
     10       5.9402     -0.00000
     11       6.3364     -0.00000
     12       7.5824     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5732      1.00000
      3      -2.2391      1.00000
      4      -2.1947      1.00000
      5      -0.5742      1.00000
      6       0.3008      1.00000
      7       2.6517      0.30907
      8       2.9959     -0.00925
      9       5.3601     -0.00000
     10       5.9402     -0.00000
     11       6.3364     -0.00000
     12       7.5824     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5732      1.00000
      3      -2.2391      1.00000
      4      -2.1947      1.00000
      5      -0.5742      1.00000
      6       0.3008      1.00000
      7       2.6517      0.30906
      8       2.9959     -0.00925
      9       5.3601     -0.00000
     10       5.9402     -0.00000
     11       6.3364     -0.00000
     12       7.5824     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9439      1.00000
      2      -5.5383      1.00000
      3      -3.5686      1.00000
      4      -0.7096      1.00000
      5       2.1241      1.00176
      6       3.0233     -0.00591
      7       3.3563     -0.00000
      8       4.4329     -0.00000
      9       4.4672     -0.00000
     10       5.8896     -0.00000
     11       6.5782     -0.00000
     12       6.7251     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9439      1.00000
      2      -5.5383      1.00000
      3      -3.5686      1.00000
      4      -0.7096      1.00000
      5       2.1241      1.00176
      6       3.0233     -0.00591
      7       3.3563     -0.00000
      8       4.4329     -0.00000
      9       4.4672     -0.00000
     10       5.8896     -0.00000
     11       6.5782     -0.00000
     12       6.7251     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9439      1.00000
      2      -5.5383      1.00000
      3      -3.5686      1.00000
      4      -0.7096      1.00000
      5       2.1241      1.00176
      6       3.0233     -0.00591
      7       3.3563     -0.00000
      8       4.4329     -0.00000
      9       4.4672     -0.00000
     10       5.8896     -0.00000
     11       6.5782     -0.00000
     12       6.7251     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49290
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49291
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49290
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49290
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49290
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3390      1.00000
      2      -2.9324      1.00000
      3      -1.0535      1.00000
      4      -1.0225      1.00000
      5       0.3625      1.00000
      6       1.7483      1.00000
      7       2.2496      1.01534
      8       2.6065      0.49291
      9       3.9051     -0.00000
     10       5.1531     -0.00000
     11       5.3997     -0.00000
     12       5.9585     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4525      1.00000
      2      -1.3495      1.00000
      3      -1.3484      1.00000
      4      -0.1029      1.00000
      5      -0.0617      1.00000
      6      -0.0053      1.00000
      7       1.6258      1.00000
      8       1.6345      1.00000
      9       3.1172     -0.00087
     10       4.9015     -0.00000
     11       5.2731     -0.00000
     12       5.3047     -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  15.775  -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  15.775
 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  -0.012   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  15.775  -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  15.775
 total augmentation occupancy for first ion, spin component:           1
115.500 -61.695  -0.000   0.021  -0.000   0.000  -0.039   0.000
-61.695  32.955   0.000  -0.020   0.000  -0.000   0.022  -0.000
 -0.000   0.000   2.129   0.000  -0.000  -0.330  -0.000   0.000
  0.021  -0.020   0.000   1.680  -0.000  -0.000  -0.258   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
 -0.039   0.022  -0.000  -0.258   0.000   0.000   0.040  -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
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -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     80.3543: real time     80.9085
    FORNL :  cpu time      0.3317: real time      0.3356
    FORCOR:  cpu time      1.8816: real time      1.8921
    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
 -----------------------------------------------------------------------------------------------
   -.797E-07 0.129E-06 0.157E+03   0.410E-13 0.247E-13 -.156E+03   -.318E-06 -.212E-06 -.141E+01
   0.114E-05 0.695E-06 0.529E+02   -.141E-12 -.842E-13 -.527E+02   -.892E-06 -.617E-06 -.115E+00
   -.992E-06 -.107E-08 -.540E+02   0.141E-12 0.881E-13 0.537E+02   0.109E-05 -.130E-06 0.340E+00
   -.563E-06 0.275E-06 -.156E+03   -.395E-13 -.238E-13 0.155E+03   0.857E-06 -.147E-06 0.120E+01
 -----------------------------------------------------------------------------------------------
   -.711E-07 0.142E-05 -.824E-02   0.721E-15 0.484E-14 0.000E+00   0.741E-06 -.111E-05 0.178E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.015738
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.069336
      2.85746      1.64976      4.61293         0.000000     -0.000000      0.009010
      0.00000      0.00000      6.98478         0.000000      0.000000     -0.062609
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.010999


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88360181 eV

  energy  without entropy=      -10.87757464  energy(sigma->0) =      -10.88159275
 
 d Force = 0.1069144E-02[ 0.794E-03, 0.134E-02]  d Energy = 0.1116500E-02-0.474E-04
 d Force =-0.3104898E+01[-0.311E+01,-0.310E+01]  d Ewald  =-0.3104900E+01 0.179E-05


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


    POTLOK:  cpu time      1.8811: real time      1.8913


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.193E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.9667
 eigenvalue spectrum of G is  5.9667


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


    WAVPRE:  cpu time      0.0054: real time      0.0549
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0302: real time      0.0304
    POTLOK:  cpu time      1.8805: real time      1.8911
    EDDIAG:  cpu time     97.9262: real time     98.6960
    CHARGE:  cpu time      0.1326: real time      0.1341
 writing wavefunctions
     LOOP+:  cpu time   1681.8852: real time   1694.9198


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


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2339: real time      1.2397
    TRIAL :  cpu time     97.9197: real time     98.6697
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1327: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time     99.9345: real time    100.6976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9494660E-03  (-0.3377981E-03)
 number of electron      12.0000000 magnetization      -0.0000071
 augmentation part       -0.0005064 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.80855515
  -Hartree energ DENC   =      -513.21463878
  -exchange      EXHF   =        26.50960410
  -V(xc)+E(xc)   XCENC  =       -66.88122240
  PAW double counting   =     80369.70223832   -80288.93547642
  entropy T*S    EENTRO =        -0.00595567
  eigenvalues    EBANDS =       -34.77518092
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88264666 eV

  energy without entropy =      -10.87669099  energy(sigma->0) =      -10.88066143
  exchange ACFDT corr.  =        -0.00817858  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6478
    SETDIJ:  cpu time      1.2339: real time      1.2398
    TRIAL :  cpu time     98.2990: real time     99.0534
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1323: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time    100.3104: real time    101.0771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2633494E-03  (-0.2918780E-03)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part       -0.0005112 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.80855515
  -Hartree energ DENC   =      -513.12017407
  -exchange      EXHF   =        26.50891273
  -V(xc)+E(xc)   XCENC  =       -66.88142073
  PAW double counting   =     80365.78143454   -80285.01470029
  entropy T*S    EENTRO =        -0.00595425
  eigenvalues    EBANDS =       -34.86899482
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88291001 eV

  energy without entropy =      -10.87695576  energy(sigma->0) =      -10.88092526
  exchange ACFDT corr.  =        -0.00818758  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6480
    SETDIJ:  cpu time      1.2346: real time      1.2401
    TRIAL :  cpu time     97.9880: real time     98.7450
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1329: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time    100.0014: real time    100.7697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2289899E-03  (-0.1744920E-03)
 number of electron      12.0000000 magnetization      -0.0000074
 augmentation part       -0.0005162 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.80855515
  -Hartree energ DENC   =      -513.06719007
  -exchange      EXHF   =        26.50833696
  -V(xc)+E(xc)   XCENC  =       -66.88157509
  PAW double counting   =     80362.82108011   -80282.05429761
  entropy T*S    EENTRO =        -0.00595325
  eigenvalues    EBANDS =       -34.92152735
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88313900 eV

  energy without entropy =      -10.87718575  energy(sigma->0) =      -10.88115458
  exchange ACFDT corr.  =        -0.00819638  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6481
    SETDIJ:  cpu time      1.2347: real time      1.2400
    TRIAL :  cpu time     97.9239: real time     98.6721
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1324: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time     99.9363: real time    100.6962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272184E-03  (-0.8389800E-04)
 number of electron      12.0000000 magnetization      -0.0000075
 augmentation part       -0.0005190 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.80855515
  -Hartree energ DENC   =      -513.09149618
  -exchange      EXHF   =        26.50815565
  -V(xc)+E(xc)   XCENC  =       -66.88161205
  PAW double counting   =     80364.03283453   -80283.26609377
  entropy T*S    EENTRO =        -0.00595103
  eigenvalues    EBANDS =       -34.89708945
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88326622 eV

  energy without entropy =      -10.87731518  energy(sigma->0) =      -10.88128254
  exchange ACFDT corr.  =        -0.00819374  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6479
    SETDIJ:  cpu time      1.2333: real time      1.2390
    TRIAL :  cpu time     97.9672: real time     98.7163
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.9785: real time    100.7391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5933570E-04  (-0.3343839E-04)
 number of electron      12.0000000 magnetization      -0.0000077
 augmentation part       -0.0005195 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.80855515
  -Hartree energ DENC   =      -513.13651130
  -exchange      EXHF   =        26.50816672
  -V(xc)+E(xc)   XCENC  =       -66.88159582
  PAW double counting   =     80368.59578132   -80287.82907495
  entropy T*S    EENTRO =        -0.00594914
  eigenvalues    EBANDS =       -34.85212879
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88332555 eV

  energy without entropy =      -10.87737641  energy(sigma->0) =      -10.88134250
  exchange ACFDT corr.  =        -0.00819302  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6477
    SETDIJ:  cpu time      1.2335: real time      1.2389
    TRIAL :  cpu time     98.2008: real time     98.9557
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time    100.2128: real time    100.9792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2307836E-04  (-0.1810484E-04)
 number of electron      12.0000000 magnetization      -0.0000078
 augmentation part       -0.0005187 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.80855515
  -Hartree energ DENC   =      -513.15128829
  -exchange      EXHF   =        26.50816269
  -V(xc)+E(xc)   XCENC  =       -66.88159387
  PAW double counting   =     80374.91286542   -80294.14618194
  entropy T*S    EENTRO =        -0.00594827
  eigenvalues    EBANDS =       -34.83735180
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88334863 eV

  energy without entropy =      -10.87740036  energy(sigma->0) =      -10.88136587
  exchange ACFDT corr.  =        -0.00819258  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2331: real time      1.2384
    TRIAL :  cpu time     97.8045: real time     98.5479
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.8157: real time    100.5706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313345E-04  (-0.9295333E-05)
 number of electron      12.0000000 magnetization      -0.0000080
 augmentation part       -0.0005175 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.80855515
  -Hartree energ DENC   =      -513.13622798
  -exchange      EXHF   =        26.50810528
  -V(xc)+E(xc)   XCENC  =       -66.88161632
  PAW double counting   =     80381.18260914   -80300.41594796
  entropy T*S    EENTRO =        -0.00594757
  eigenvalues    EBANDS =       -34.85232396
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88336176 eV

  energy without entropy =      -10.87741419  energy(sigma->0) =      -10.88137924
  exchange ACFDT corr.  =        -0.00819688  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6480
    SETDIJ:  cpu time      1.2331: real time      1.2388
    TRIAL :  cpu time     98.3585: real time     99.1119
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     97.7567: real time     98.5279
    CHARGE:  cpu time      0.1324: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time    198.1264: real time    199.6632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7078110E-05  (-0.6139126E-05)
 number of electron      12.0000000 magnetization      -0.0000081
 augmentation part       -0.0005160 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.80855515
  -Hartree energ DENC   =      -513.12034710
  -exchange      EXHF   =        26.50809970
  -V(xc)+E(xc)   XCENC  =       -66.88163118
  PAW double counting   =     80386.61630310   -80305.84964159
  entropy T*S    EENTRO =        -0.00594691
  eigenvalues    EBANDS =       -34.86816443
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88336884 eV

  energy without entropy =      -10.87742193  energy(sigma->0) =      -10.88138654
  exchange ACFDT corr.  =        -0.00820107  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0567


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4628       2 -70.3763       3 -70.3924       4 -70.4887
 
 
 
 E-fermi :   2.6053     XC(G=0):  -4.7747     alpha+bet : -8.1680

 Fermi energy:         2.6053096868

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3859      1.00000
      2     -10.0161      1.00000
      3      -8.0538      1.00000
      4      -5.2079      1.00000
      5      -1.9181      1.00000
      6       2.0119      1.00011
      7       4.5135     -0.00000
      8       6.5152     -0.00000
      9       6.7208     -0.00000
     10      10.8366      0.00000
     11      10.8790      0.00000
     12      15.5063      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0158      1.00000
      2      -9.6441      1.00000
      3      -7.6789      1.00000
      4      -4.8234      1.00000
      5      -1.5393      1.00000
      6       2.3882      1.03163
      7       4.8308     -0.00000
      8       6.8231     -0.00000
      9       7.0205     -0.00000
     10      10.9141      0.00000
     11      11.1371      0.00000
     12      11.5699      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0158      1.00000
      2      -9.6441      1.00000
      3      -7.6789      1.00000
      4      -4.8234      1.00000
      5      -1.5393      1.00000
      6       2.3882      1.03163
      7       4.8308     -0.00000
      8       6.8231     -0.00000
      9       7.0205     -0.00000
     10      10.9141      0.00000
     11      11.1371      0.00000
     12      11.5699      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0158      1.00000
      2      -9.6441      1.00000
      3      -7.6789      1.00000
      4      -4.8234      1.00000
      5      -1.5393      1.00000
      6       2.3882      1.03163
      7       4.8308     -0.00000
      8       6.8231     -0.00000
      9       7.0205     -0.00000
     10      10.9140      0.00000
     11      11.1371      0.00000
     12      11.5699      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9053      1.00000
      2      -8.5276      1.00000
      3      -6.5540      1.00000
      4      -3.6761      1.00000
      5      -0.4160      1.00000
      6       3.4226     -0.00000
      7       5.6780     -0.00000
      8       6.6218     -0.00000
      9       7.7298     -0.00000
     10       7.8840     -0.00000
     11       8.1155      0.00000
     12       9.5543      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9053      1.00000
      2      -8.5276      1.00000
      3      -6.5540      1.00000
      4      -3.6761      1.00000
      5      -0.4160      1.00000
      6       3.4226     -0.00000
      7       5.6780     -0.00000
      8       6.6218     -0.00000
      9       7.7298     -0.00000
     10       7.8840     -0.00000
     11       8.1155      0.00000
     12       9.5543      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9053      1.00000
      2      -8.5276      1.00000
      3      -6.5540      1.00000
      4      -3.6761      1.00000
      5      -0.4160      1.00000
      6       3.4226     -0.00000
      7       5.6780     -0.00000
      8       6.6218     -0.00000
      9       7.7298     -0.00000
     10       7.8840     -0.00000
     11       8.1155      0.00000
     12       9.5543      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0515      1.00000
      2      -6.6633      1.00000
      3      -4.6805      1.00000
      4      -1.8008      1.00000
      5       1.2121      1.00000
      6       2.1677      1.00424
      7       3.4668     -0.00000
      8       5.2159     -0.00000
      9       5.3904     -0.00000
     10       7.3911     -0.00000
     11       7.8810     -0.00000
     12      10.3533      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0515      1.00000
      2      -6.6633      1.00000
      3      -4.6805      1.00000
      4      -1.8008      1.00000
      5       1.2121      1.00000
      6       2.1677      1.00424
      7       3.4668     -0.00000
      8       5.2159     -0.00000
      9       5.3904     -0.00000
     10       7.3911     -0.00000
     11       7.8810     -0.00000
     12      10.3569      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0515      1.00000
      2      -6.6633      1.00000
      3      -4.6805      1.00000
      4      -1.8008      1.00000
      5       1.2121      1.00000
      6       2.1677      1.00424
      7       3.4668     -0.00000
      8       5.2159     -0.00000
      9       5.3904     -0.00000
     10       7.3911     -0.00000
     11       7.8810     -0.00000
     12      10.3606      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4480      1.00000
      2      -4.0529      1.00000
      3      -2.1342      1.00000
      4      -2.1128      1.00000
      5      -0.7263      1.00000
      6       0.8889      1.00000
      7       1.6303      1.00000
      8       4.0338     -0.00000
      9       4.2608     -0.00000
     10       7.0471     -0.00000
     11       7.5189     -0.00000
     12       9.7670      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4480      1.00000
      2      -4.0529      1.00000
      3      -2.1342      1.00000
      4      -2.1128      1.00000
      5      -0.7263      1.00000
      6       0.8889      1.00000
      7       1.6303      1.00000
      8       4.0338     -0.00000
      9       4.2608     -0.00000
     10       7.0471     -0.00000
     11       7.5189     -0.00000
     12       9.7670      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4480      1.00000
      2      -4.0529      1.00000
      3      -2.1342      1.00000
      4      -2.1128      1.00000
      5      -0.7263      1.00000
      6       0.8889      1.00000
      7       1.6303      1.00000
      8       4.0338     -0.00000
      9       4.2608     -0.00000
     10       7.0471     -0.00000
     11       7.5189     -0.00000
     12       9.7670      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2755      1.00000
      2      -8.8999      1.00000
      3      -6.9291      1.00000
      4      -4.0577      1.00000
      5      -0.7877      1.00000
      6       3.0996     -0.00129
      7       5.4449     -0.00000
      8       7.3948     -0.00000
      9       7.5483     -0.00000
     10       9.2809      0.00000
     11       9.3008      0.00000
     12      10.2703      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2755      1.00000
      2      -8.8999      1.00000
      3      -6.9291      1.00000
      4      -4.0577      1.00000
      5      -0.7877      1.00000
      6       3.0996     -0.00129
      7       5.4449     -0.00000
      8       7.3948     -0.00000
      9       7.5483     -0.00000
     10       9.2809      0.00000
     11       9.3008      0.00000
     12      10.2681      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2755      1.00000
      2      -8.8999      1.00000
      3      -6.9291      1.00000
      4      -4.0577      1.00000
      5      -0.7877      1.00000
      6       3.0996     -0.00129
      7       5.4449     -0.00000
      8       7.3948     -0.00000
      9       7.5483     -0.00000
     10       9.2809      0.00000
     11       9.3008      0.00000
     12      10.2703      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6110      1.00000
      2      -3.5651      1.00000
      3      -2.2450      1.00000
      4      -2.1998      1.00000
      5      -0.5696      1.00000
      6       0.3054      1.00000
      7       2.6468      0.32485
      8       2.9923     -0.00966
      9       5.3603     -0.00000
     10       5.9387     -0.00000
     11       6.3413     -0.00000
     12       7.5772     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6110      1.00000
      2      -3.5651      1.00000
      3      -2.2450      1.00000
      4      -2.1998      1.00000
      5      -0.5696      1.00000
      6       0.3054      1.00000
      7       2.6468      0.32486
      8       2.9923     -0.00966
      9       5.3603     -0.00000
     10       5.9387     -0.00000
     11       6.3413     -0.00000
     12       7.5772     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6110      1.00000
      2      -3.5651      1.00000
      3      -2.2450      1.00000
      4      -2.1998      1.00000
      5      -0.5696      1.00000
      6       0.3054      1.00000
      7       2.6468      0.32485
      8       2.9923     -0.00966
      9       5.3603     -0.00000
     10       5.9387     -0.00000
     11       6.3413     -0.00000
     12       7.5772     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9374      1.00000
      2      -5.5438      1.00000
      3      -3.5638      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00182
      6       3.0309     -0.00507
      7       3.3600     -0.00000
      8       4.4282     -0.00000
      9       4.4617     -0.00000
     10       5.8931     -0.00000
     11       6.5718     -0.00000
     12       6.7298     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9374      1.00000
      2      -5.5438      1.00000
      3      -3.5638      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00182
      6       3.0309     -0.00507
      7       3.3600     -0.00000
      8       4.4282     -0.00000
      9       4.4617     -0.00000
     10       5.8931     -0.00000
     11       6.5718     -0.00000
     12       6.7298     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9374      1.00000
      2      -5.5438      1.00000
      3      -3.5638      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00182
      6       3.0309     -0.00507
      7       3.3600     -0.00000
      8       4.4282     -0.00000
      9       4.4617     -0.00000
     10       5.8931     -0.00000
     11       6.5718     -0.00000
     12       6.7298     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48302
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48302
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48302
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48302
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48302
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48302
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4478      1.00000
      2      -1.3406      1.00000
      3      -1.3398      1.00000
      4      -0.1045      1.00000
      5      -0.0682      1.00000
      6      -0.0129      1.00000
      7       1.6294      1.00000
      8       1.6400      1.00000
      9       3.1220     -0.00078
     10       4.8987     -0.00000
     11       5.2687     -0.00000
     12       5.2991     -0.00000
 Fermi energy:         2.6053096868

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3859      1.00000
      2     -10.0161      1.00000
      3      -8.0539      1.00000
      4      -5.2079      1.00000
      5      -1.9181      1.00000
      6       2.0118      1.00011
      7       4.5135     -0.00000
      8       6.5152     -0.00000
      9       6.7208     -0.00000
     10      10.8366      0.00000
     11      10.8790      0.00000
     12      15.5317      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0158      1.00000
      2      -9.6441      1.00000
      3      -7.6789      1.00000
      4      -4.8234      1.00000
      5      -1.5393      1.00000
      6       2.3882      1.03164
      7       4.8308     -0.00000
      8       6.8231     -0.00000
      9       7.0205     -0.00000
     10      10.9140      0.00000
     11      11.1371      0.00000
     12      11.5699      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0158      1.00000
      2      -9.6441      1.00000
      3      -7.6789      1.00000
      4      -4.8234      1.00000
      5      -1.5393      1.00000
      6       2.3882      1.03164
      7       4.8308     -0.00000
      8       6.8231     -0.00000
      9       7.0205     -0.00000
     10      10.9140      0.00000
     11      11.1371      0.00000
     12      11.5699      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0158      1.00000
      2      -9.6441      1.00000
      3      -7.6789      1.00000
      4      -4.8234      1.00000
      5      -1.5393      1.00000
      6       2.3882      1.03164
      7       4.8308     -0.00000
      8       6.8231     -0.00000
      9       7.0205     -0.00000
     10      10.9140      0.00000
     11      11.1371      0.00000
     12      11.5699      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9053      1.00000
      2      -8.5276      1.00000
      3      -6.5540      1.00000
      4      -3.6761      1.00000
      5      -0.4160      1.00000
      6       3.4226     -0.00000
      7       5.6780     -0.00000
      8       6.6218     -0.00000
      9       7.7298     -0.00000
     10       7.8840     -0.00000
     11       8.1155      0.00000
     12       9.5543      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9053      1.00000
      2      -8.5276      1.00000
      3      -6.5540      1.00000
      4      -3.6761      1.00000
      5      -0.4160      1.00000
      6       3.4226     -0.00000
      7       5.6780     -0.00000
      8       6.6218     -0.00000
      9       7.7298     -0.00000
     10       7.8840     -0.00000
     11       8.1155      0.00000
     12       9.5543      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9053      1.00000
      2      -8.5276      1.00000
      3      -6.5540      1.00000
      4      -3.6761      1.00000
      5      -0.4160      1.00000
      6       3.4226     -0.00000
      7       5.6780     -0.00000
      8       6.6218     -0.00000
      9       7.7298     -0.00000
     10       7.8840     -0.00000
     11       8.1155      0.00000
     12       9.5543      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0515      1.00000
      2      -6.6634      1.00000
      3      -4.6805      1.00000
      4      -1.8008      1.00000
      5       1.2121      1.00000
      6       2.1677      1.00424
      7       3.4668     -0.00000
      8       5.2159     -0.00000
      9       5.3904     -0.00000
     10       7.3911     -0.00000
     11       7.8810     -0.00000
     12      10.3172      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0515      1.00000
      2      -6.6634      1.00000
      3      -4.6805      1.00000
      4      -1.8008      1.00000
      5       1.2121      1.00000
      6       2.1677      1.00424
      7       3.4668     -0.00000
      8       5.2159     -0.00000
      9       5.3904     -0.00000
     10       7.3911     -0.00000
     11       7.8810     -0.00000
     12      10.3218      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0515      1.00000
      2      -6.6634      1.00000
      3      -4.6805      1.00000
      4      -1.8008      1.00000
      5       1.2121      1.00000
      6       2.1677      1.00424
      7       3.4668     -0.00000
      8       5.2159     -0.00000
      9       5.3904     -0.00000
     10       7.3911     -0.00000
     11       7.8810     -0.00000
     12      10.3554      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4480      1.00000
      2      -4.0529      1.00000
      3      -2.1342      1.00000
      4      -2.1128      1.00000
      5      -0.7263      1.00000
      6       0.8889      1.00000
      7       1.6303      1.00000
      8       4.0338     -0.00000
      9       4.2608     -0.00000
     10       7.0471     -0.00000
     11       7.5189     -0.00000
     12       9.7670      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4480      1.00000
      2      -4.0529      1.00000
      3      -2.1342      1.00000
      4      -2.1128      1.00000
      5      -0.7263      1.00000
      6       0.8889      1.00000
      7       1.6303      1.00000
      8       4.0338     -0.00000
      9       4.2608     -0.00000
     10       7.0471     -0.00000
     11       7.5189     -0.00000
     12       9.7670      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4480      1.00000
      2      -4.0529      1.00000
      3      -2.1342      1.00000
      4      -2.1128      1.00000
      5      -0.7263      1.00000
      6       0.8889      1.00000
      7       1.6303      1.00000
      8       4.0338     -0.00000
      9       4.2608     -0.00000
     10       7.0471     -0.00000
     11       7.5189     -0.00000
     12       9.7670      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2755      1.00000
      2      -8.8999      1.00000
      3      -6.9291      1.00000
      4      -4.0577      1.00000
      5      -0.7877      1.00000
      6       3.0996     -0.00129
      7       5.4449     -0.00000
      8       7.3948     -0.00000
      9       7.5483     -0.00000
     10       9.2809      0.00000
     11       9.3008      0.00000
     12      10.2677      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2755      1.00000
      2      -8.8999      1.00000
      3      -6.9291      1.00000
      4      -4.0577      1.00000
      5      -0.7877      1.00000
      6       3.0996     -0.00129
      7       5.4449     -0.00000
      8       7.3948     -0.00000
      9       7.5483     -0.00000
     10       9.2809      0.00000
     11       9.3008      0.00000
     12      10.2663      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2755      1.00000
      2      -8.8999      1.00000
      3      -6.9291      1.00000
      4      -4.0577      1.00000
      5      -0.7877      1.00000
      6       3.0996     -0.00129
      7       5.4449     -0.00000
      8       7.3948     -0.00000
      9       7.5483     -0.00000
     10       9.2809      0.00000
     11       9.3008      0.00000
     12      10.2751      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7937      1.00000
      2      -7.4098      1.00000
      3      -5.4299      1.00000
      4      -2.5417      1.00000
      5       0.6733      1.00000
      6       4.0147     -0.00000
      7       4.9036     -0.00000
      8       5.8975     -0.00000
      9       6.6977     -0.00000
     10       7.4865     -0.00000
     11       7.6248     -0.00000
     12       8.7720      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5650      1.00000
      2      -5.1702      1.00000
      3      -3.1936      1.00000
      4      -0.4998      1.00000
      5       0.2203      1.00000
      6       1.6465      1.00000
      7       3.0262     -0.00556
      8       3.5926     -0.00000
      9       5.8353     -0.00000
     10       6.4358     -0.00000
     11       6.9433     -0.00000
     12       8.0558     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6110      1.00000
      2      -3.5651      1.00000
      3      -2.2450      1.00000
      4      -2.1998      1.00000
      5      -0.5696      1.00000
      6       0.3054      1.00000
      7       2.6468      0.32490
      8       2.9923     -0.00966
      9       5.3603     -0.00000
     10       5.9387     -0.00000
     11       6.3413     -0.00000
     12       7.5772     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6110      1.00000
      2      -3.5651      1.00000
      3      -2.2450      1.00000
      4      -2.1998      1.00000
      5      -0.5696      1.00000
      6       0.3054      1.00000
      7       2.6468      0.32490
      8       2.9923     -0.00966
      9       5.3603     -0.00000
     10       5.9387     -0.00000
     11       6.3413     -0.00000
     12       7.5772     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6110      1.00000
      2      -3.5651      1.00000
      3      -2.2450      1.00000
      4      -2.1998      1.00000
      5      -0.5696      1.00000
      6       0.3054      1.00000
      7       2.6468      0.32490
      8       2.9923     -0.00966
      9       5.3603     -0.00000
     10       5.9387     -0.00000
     11       6.3413     -0.00000
     12       7.5772     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9374      1.00000
      2      -5.5438      1.00000
      3      -3.5638      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00182
      6       3.0309     -0.00507
      7       3.3599     -0.00000
      8       4.4282     -0.00000
      9       4.4617     -0.00000
     10       5.8931     -0.00000
     11       6.5718     -0.00000
     12       6.7298     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9374      1.00000
      2      -5.5438      1.00000
      3      -3.5638      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00182
      6       3.0309     -0.00507
      7       3.3599     -0.00000
      8       4.4282     -0.00000
      9       4.4617     -0.00000
     10       5.8931     -0.00000
     11       6.5718     -0.00000
     12       6.7298     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9374      1.00000
      2      -5.5438      1.00000
      3      -3.5638      1.00000
      4      -0.7137      1.00000
      5       2.1252      1.00182
      6       3.0309     -0.00507
      7       3.3599     -0.00000
      8       4.4282     -0.00000
      9       4.4617     -0.00000
     10       5.8931     -0.00000
     11       6.5718     -0.00000
     12       6.7298     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48306
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48306
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48305
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48305
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48305
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3322      1.00000
      2      -2.9380      1.00000
      3      -1.0489      1.00000
      4      -1.0154      1.00000
      5       0.3571      1.00000
      6       1.7500      1.00000
      7       2.2528      1.01604
      8       2.6084      0.48306
      9       3.9010     -0.00000
     10       5.1527     -0.00000
     11       5.3972     -0.00000
     12       5.9605     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4478      1.00000
      2      -1.3406      1.00000
      3      -1.3398      1.00000
      4      -0.1045      1.00000
      5      -0.0682      1.00000
      6      -0.0129      1.00000
      7       1.6294      1.00000
      8       1.6400      1.00000
      9       3.1220     -0.00078
     10       4.8987     -0.00000
     11       5.2687     -0.00000
     12       5.2991     -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  15.775  -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  15.775
 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  15.775  -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  15.775
 total augmentation occupancy for first ion, spin component:           1
115.495 -61.692  -0.000   0.015  -0.000   0.000  -0.039   0.000
-61.692  32.953   0.000  -0.017   0.000  -0.000   0.022  -0.000
 -0.000   0.000   2.128   0.000  -0.000  -0.330  -0.000   0.000
  0.015  -0.017   0.000   1.680   0.000  -0.000  -0.258  -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
 -0.039   0.022  -0.000  -0.258  -0.000   0.000   0.040   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
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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      0.0015: real time      0.0015
    FORHF :  cpu time     80.4316: real time     80.9919
    FORNL :  cpu time      0.3300: real time      0.3347
    FORCOR:  cpu time      1.8790: 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
 -----------------------------------------------------------------------------------------------
   -.680E-06 -.108E-05 0.157E+03   0.407E-13 0.246E-13 -.156E+03   0.873E-06 0.945E-06 -.140E+01
   0.568E-06 0.423E-05 0.528E+02   -.144E-12 -.815E-13 -.526E+02   -.793E-06 -.428E-05 -.794E-01
   0.149E-06 -.601E-05 -.538E+02   0.147E-12 0.925E-13 0.535E+02   0.930E-07 0.605E-05 0.287E+00
   -.258E-06 0.513E-06 -.156E+03   -.425E-13 -.308E-13 0.155E+03   0.202E-06 -.255E-06 0.120E+01
 -----------------------------------------------------------------------------------------------
   -.339E-06 -.253E-05 -.580E-02   0.721E-15 0.484E-14 0.000E+00   0.374E-06 0.246E-05 0.697E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.021054
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.088518
      2.85746      1.64976      4.61893         0.000001      0.000000     -0.013574
      0.00000      0.00000      6.98825        -0.000000      0.000000     -0.053890
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.001221


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88336884 eV

  energy  without entropy=      -10.87742193  energy(sigma->0) =      -10.88138654
 
 d Force =-0.2157723E-03[-0.268E-03,-0.163E-03]  d Energy =-0.2329689E-03 0.172E-04
 d Force = 0.8586651E+00[ 0.858E+00, 0.859E+00]  d Ewald  = 0.8586652E+00-0.106E-06


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


    POTLOK:  cpu time      1.8781: real time      1.8880


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.149E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7215
 eigenvalue spectrum of G is  3.7215


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


    WAVPRE:  cpu time      0.0053: real time      0.0556
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0307: real time      0.0308
    POTLOK:  cpu time      1.8754: real time      1.8863
    EDDIAG:  cpu time     97.5004: real time     98.2417
    CHARGE:  cpu time      0.1322: real time      0.1333
 writing wavefunctions
     LOOP+:  cpu time   1082.7909: real time   1091.2698


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


    POTLOK:  cpu time      0.6438: real time      0.6488
    SETDIJ:  cpu time      1.2332: real time      1.2388
    TRIAL :  cpu time     97.8173: real time     98.5722
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.8321: real time    100.5993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8576739E-05  (-0.4272549E-04)
 number of electron      12.0000000 magnetization      -0.0000093
 augmentation part       -0.0005098 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.00511704
  -Hartree energ DENC   =      -513.28100228
  -exchange      EXHF   =        26.50922511
  -V(xc)+E(xc)   XCENC  =       -66.88122641
  PAW double counting   =     80393.44086168   -80312.67427951
  entropy T*S    EENTRO =        -0.00596213
  eigenvalues    EBANDS =       -34.90553857
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88337034 eV

  energy without entropy =      -10.87740821  energy(sigma->0) =      -10.88138296
  exchange ACFDT corr.  =        -0.00818975  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6489
    SETDIJ:  cpu time      1.2337: real time      1.2393
    TRIAL :  cpu time     98.1417: real time     98.9011
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1324: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time    100.1539: real time    100.9255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3384319E-04  (-0.3069608E-04)
 number of electron      12.0000000 magnetization      -0.0000094
 augmentation part       -0.0005069 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.00511704
  -Hartree energ DENC   =      -513.29572759
  -exchange      EXHF   =        26.50947992
  -V(xc)+E(xc)   XCENC  =       -66.88112465
  PAW double counting   =     80395.55373982   -80314.78713648
  entropy T*S    EENTRO =        -0.00596420
  eigenvalues    EBANDS =       -34.89122327
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88340418 eV

  energy without entropy =      -10.87743998  energy(sigma->0) =      -10.88141612
  exchange ACFDT corr.  =        -0.00818915  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6478
    SETDIJ:  cpu time      1.2327: real time      1.2382
    TRIAL :  cpu time     97.9910: real time     98.7443
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1320: real time      0.1331
    --------------------------------------------
      LOOP:  cpu time    100.0010: real time    100.7657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2208073E-04  (-0.1243375E-04)
 number of electron      12.0000000 magnetization      -0.0000096
 augmentation part       -0.0005041 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.00511704
  -Hartree energ DENC   =      -513.31227456
  -exchange      EXHF   =        26.50974550
  -V(xc)+E(xc)   XCENC  =       -66.88101790
  PAW double counting   =     80398.93684430   -80318.17019817
  entropy T*S    EENTRO =        -0.00596533
  eigenvalues    EBANDS =       -34.87511143
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88342626 eV

  energy without entropy =      -10.87746094  energy(sigma->0) =      -10.88143782
  exchange ACFDT corr.  =        -0.00818937  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6487
    SETDIJ:  cpu time      1.2342: real time      1.2395
    TRIAL :  cpu time     98.2373: real time     98.9941
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     97.6980: real time     98.4706
    CHARGE:  cpu time      0.1328: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time    197.9482: real time    199.4892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8194605E-05  (-0.5924386E-05)
 number of electron      12.0000000 magnetization      -0.0000098
 augmentation part       -0.0005016 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.00511704
  -Hartree energ DENC   =      -513.32373361
  -exchange      EXHF   =        26.50994386
  -V(xc)+E(xc)   XCENC  =       -66.88095331
  PAW double counting   =     80402.39689715   -80321.63025621
  entropy T*S    EENTRO =        -0.00596504
  eigenvalues    EBANDS =       -34.86388255
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88343446 eV

  energy without entropy =      -10.87746942  energy(sigma->0) =      -10.88144611
  exchange ACFDT corr.  =        -0.00818961  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8293


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4619       2 -70.3776       3 -70.3892       4 -70.4870
 
 
 
 E-fermi :   2.6041     XC(G=0):  -4.7743     alpha+bet : -8.1680

 Fermi energy:         2.6040626031

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3854      1.00000
      2     -10.0178      1.00000
      3      -8.0521      1.00000
      4      -5.2064      1.00000
      5      -1.9172      1.00000
      6       2.0134      1.00012
      7       4.5141     -0.00000
      8       6.5146     -0.00000
      9       6.7222     -0.00000
     10      10.8373      0.00000
     11      10.8792      0.00000
     12      15.5073      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0153      1.00000
      2      -9.6459      1.00000
      3      -7.6771      1.00000
      4      -4.8219      1.00000
      5      -1.5384      1.00000
      6       2.3898      1.03128
      7       4.8314     -0.00000
      8       6.8226     -0.00000
      9       7.0218     -0.00000
     10      10.9147      0.00000
     11      11.1373      0.00000
     12      11.5705      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0153      1.00000
      2      -9.6459      1.00000
      3      -7.6771      1.00000
      4      -4.8219      1.00000
      5      -1.5384      1.00000
      6       2.3898      1.03128
      7       4.8314     -0.00000
      8       6.8226     -0.00000
      9       7.0218     -0.00000
     10      10.9147      0.00000
     11      11.1373      0.00000
     12      11.5704      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0153      1.00000
      2      -9.6459      1.00000
      3      -7.6771      1.00000
      4      -4.8219      1.00000
      5      -1.5384      1.00000
      6       2.3898      1.03128
      7       4.8314     -0.00000
      8       6.8226     -0.00000
      9       7.0218     -0.00000
     10      10.9147      0.00000
     11      11.1373      0.00000
     12      11.5704      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9048      1.00000
      2      -8.5294      1.00000
      3      -6.5523      1.00000
      4      -3.6746      1.00000
      5      -0.4150      1.00000
      6       3.4241     -0.00000
      7       5.6785     -0.00000
      8       6.6222     -0.00000
      9       7.7293     -0.00000
     10       7.8831     -0.00000
     11       8.1165      0.00000
     12       9.5560      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9048      1.00000
      2      -8.5294      1.00000
      3      -6.5523      1.00000
      4      -3.6746      1.00000
      5      -0.4150      1.00000
      6       3.4241     -0.00000
      7       5.6785     -0.00000
      8       6.6222     -0.00000
      9       7.7293     -0.00000
     10       7.8831     -0.00000
     11       8.1165      0.00000
     12       9.5560      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9048      1.00000
      2      -8.5294      1.00000
      3      -6.5523      1.00000
      4      -3.6746      1.00000
      5      -0.4150      1.00000
      6       3.4241     -0.00000
      7       5.6785     -0.00000
      8       6.6222     -0.00000
      9       7.7293     -0.00000
     10       7.8831     -0.00000
     11       8.1165      0.00000
     12       9.5560      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0510      1.00000
      2      -6.6652      1.00000
      3      -4.6787      1.00000
      4      -1.7993      1.00000
      5       1.2128      1.00000
      6       2.1684      1.00420
      7       3.4649     -0.00000
      8       5.2174     -0.00000
      9       5.3921     -0.00000
     10       7.3916     -0.00000
     11       7.8825     -0.00000
     12      10.3497      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0510      1.00000
      2      -6.6652      1.00000
      3      -4.6787      1.00000
      4      -1.7993      1.00000
      5       1.2128      1.00000
      6       2.1684      1.00420
      7       3.4649     -0.00000
      8       5.2174     -0.00000
      9       5.3921     -0.00000
     10       7.3916     -0.00000
     11       7.8825     -0.00000
     12      10.3549      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0510      1.00000
      2      -6.6652      1.00000
      3      -4.6787      1.00000
      4      -1.7993      1.00000
      5       1.2128      1.00000
      6       2.1684      1.00420
      7       3.4649     -0.00000
      8       5.2174     -0.00000
      9       5.3921     -0.00000
     10       7.3916     -0.00000
     11       7.8825     -0.00000
     12      10.3597      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4476      1.00000
      2      -4.0549      1.00000
      3      -2.1327      1.00000
      4      -2.1122      1.00000
      5      -0.7279      1.00000
      6       0.8905      1.00000
      7       1.6319      1.00000
      8       4.0350     -0.00000
      9       4.2620     -0.00000
     10       7.0481     -0.00000
     11       7.5204     -0.00000
     12       9.7675      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4476      1.00000
      2      -4.0549      1.00000
      3      -2.1327      1.00000
      4      -2.1122      1.00000
      5      -0.7279      1.00000
      6       0.8905      1.00000
      7       1.6319      1.00000
      8       4.0350     -0.00000
      9       4.2620     -0.00000
     10       7.0481     -0.00000
     11       7.5204     -0.00000
     12       9.7675      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4476      1.00000
      2      -4.0549      1.00000
      3      -2.1327      1.00000
      4      -2.1122      1.00000
      5      -0.7279      1.00000
      6       0.8905      1.00000
      7       1.6319      1.00000
      8       4.0350     -0.00000
      9       4.2620     -0.00000
     10       7.0481     -0.00000
     11       7.5204     -0.00000
     12       9.7675      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2751      1.00000
      2      -8.9017      1.00000
      3      -6.9273      1.00000
      4      -4.0562      1.00000
      5      -0.7868      1.00000
      6       3.1012     -0.00126
      7       5.4455     -0.00000
      8       7.3943     -0.00000
      9       7.5493     -0.00000
     10       9.2821      0.00000
     11       9.3011      0.00000
     12      10.2688      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2751      1.00000
      2      -8.9017      1.00000
      3      -6.9273      1.00000
      4      -4.0562      1.00000
      5      -0.7868      1.00000
      6       3.1012     -0.00126
      7       5.4455     -0.00000
      8       7.3943     -0.00000
      9       7.5493     -0.00000
     10       9.2821      0.00000
     11       9.3011      0.00000
     12      10.2667      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2751      1.00000
      2      -8.9017      1.00000
      3      -6.9273      1.00000
      4      -4.0562      1.00000
      5      -0.7868      1.00000
      6       3.1012     -0.00126
      7       5.4455     -0.00000
      8       7.3943     -0.00000
      9       7.5493     -0.00000
     10       9.2821      0.00000
     11       9.3011      0.00000
     12      10.2688      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1918      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1918      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1918      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1918      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1918      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1918      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6107      1.00000
      2      -3.5643      1.00000
      3      -2.2469      1.00000
      4      -2.2017      1.00000
      5      -0.5681      1.00000
      6       0.3074      1.00000
      7       2.6481      0.32300
      8       2.9941     -0.00957
      9       5.3608     -0.00000
     10       5.9399     -0.00000
     11       6.3419     -0.00000
     12       7.5756     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6107      1.00000
      2      -3.5643      1.00000
      3      -2.2469      1.00000
      4      -2.2017      1.00000
      5      -0.5681      1.00000
      6       0.3074      1.00000
      7       2.6481      0.32301
      8       2.9941     -0.00957
      9       5.3608     -0.00000
     10       5.9399     -0.00000
     11       6.3419     -0.00000
     12       7.5756     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6107      1.00000
      2      -3.5643      1.00000
      3      -2.2469      1.00000
      4      -2.2017      1.00000
      5      -0.5681      1.00000
      6       0.3074      1.00000
      7       2.6481      0.32301
      8       2.9941     -0.00957
      9       5.3608     -0.00000
     10       5.9399     -0.00000
     11       6.3419     -0.00000
     12       7.5756     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -5.5457      1.00000
      3      -3.5621      1.00000
      4      -0.7123      1.00000
      5       2.1258      1.00181
      6       3.0316     -0.00511
      7       3.3604     -0.00000
      8       4.4266     -0.00000
      9       4.4599     -0.00000
     10       5.8944     -0.00000
     11       6.5734     -0.00000
     12       6.7317     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -5.5457      1.00000
      3      -3.5621      1.00000
      4      -0.7123      1.00000
      5       2.1258      1.00181
      6       3.0316     -0.00511
      7       3.3604     -0.00000
      8       4.4266     -0.00000
      9       4.4599     -0.00000
     10       5.8944     -0.00000
     11       6.5734     -0.00000
     12       6.7317     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -5.5457      1.00000
      3      -3.5621      1.00000
      4      -0.7123      1.00000
      5       2.1258      1.00181
      6       3.0316     -0.00511
      7       3.3604     -0.00000
      8       4.4266     -0.00000
      9       4.4599     -0.00000
     10       5.8944     -0.00000
     11       6.5734     -0.00000
     12       6.7317     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48416
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48416
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48415
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48415
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48416
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48416
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4479      1.00000
      2      -1.3400      1.00000
      3      -1.3388      1.00000
      4      -0.1052      1.00000
      5      -0.0710      1.00000
      6      -0.0154      1.00000
      7       1.6312      1.00000
      8       1.6413      1.00000
      9       3.1241     -0.00075
     10       4.8999     -0.00000
     11       5.2714     -0.00000
     12       5.2998     -0.00000
 Fermi energy:         2.6040626031

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3854      1.00000
      2     -10.0178      1.00000
      3      -8.0521      1.00000
      4      -5.2064      1.00000
      5      -1.9172      1.00000
      6       2.0134      1.00012
      7       4.5141     -0.00000
      8       6.5146     -0.00000
      9       6.7222     -0.00000
     10      10.8373      0.00000
     11      10.8792      0.00000
     12      15.5320      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0153      1.00000
      2      -9.6459      1.00000
      3      -7.6771      1.00000
      4      -4.8219      1.00000
      5      -1.5384      1.00000
      6       2.3897      1.03128
      7       4.8314     -0.00000
      8       6.8226     -0.00000
      9       7.0218     -0.00000
     10      10.9147      0.00000
     11      11.1373      0.00000
     12      11.5704      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0153      1.00000
      2      -9.6459      1.00000
      3      -7.6771      1.00000
      4      -4.8219      1.00000
      5      -1.5384      1.00000
      6       2.3897      1.03128
      7       4.8314     -0.00000
      8       6.8226     -0.00000
      9       7.0218     -0.00000
     10      10.9147      0.00000
     11      11.1373      0.00000
     12      11.5704      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0153      1.00000
      2      -9.6459      1.00000
      3      -7.6771      1.00000
      4      -4.8219      1.00000
      5      -1.5384      1.00000
      6       2.3897      1.03128
      7       4.8314     -0.00000
      8       6.8226     -0.00000
      9       7.0218     -0.00000
     10      10.9147      0.00000
     11      11.1373      0.00000
     12      11.5704      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9048      1.00000
      2      -8.5294      1.00000
      3      -6.5523      1.00000
      4      -3.6746      1.00000
      5      -0.4150      1.00000
      6       3.4241     -0.00000
      7       5.6785     -0.00000
      8       6.6222     -0.00000
      9       7.7293     -0.00000
     10       7.8830     -0.00000
     11       8.1165      0.00000
     12       9.5560      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9048      1.00000
      2      -8.5294      1.00000
      3      -6.5523      1.00000
      4      -3.6746      1.00000
      5      -0.4150      1.00000
      6       3.4241     -0.00000
      7       5.6785     -0.00000
      8       6.6222     -0.00000
      9       7.7293     -0.00000
     10       7.8830     -0.00000
     11       8.1165      0.00000
     12       9.5560      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9048      1.00000
      2      -8.5294      1.00000
      3      -6.5523      1.00000
      4      -3.6746      1.00000
      5      -0.4150      1.00000
      6       3.4241     -0.00000
      7       5.6785     -0.00000
      8       6.6222     -0.00000
      9       7.7293     -0.00000
     10       7.8830     -0.00000
     11       8.1165      0.00000
     12       9.5560      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0511      1.00000
      2      -6.6652      1.00000
      3      -4.6788      1.00000
      4      -1.7993      1.00000
      5       1.2128      1.00000
      6       2.1684      1.00420
      7       3.4649     -0.00000
      8       5.2174     -0.00000
      9       5.3921     -0.00000
     10       7.3916     -0.00000
     11       7.8825     -0.00000
     12      10.3016      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0511      1.00000
      2      -6.6652      1.00000
      3      -4.6788      1.00000
      4      -1.7993      1.00000
      5       1.2128      1.00000
      6       2.1684      1.00420
      7       3.4649     -0.00000
      8       5.2174     -0.00000
      9       5.3921     -0.00000
     10       7.3916     -0.00000
     11       7.8825     -0.00000
     12      10.3072      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0511      1.00000
      2      -6.6652      1.00000
      3      -4.6788      1.00000
      4      -1.7993      1.00000
      5       1.2128      1.00000
      6       2.1684      1.00420
      7       3.4649     -0.00000
      8       5.2174     -0.00000
      9       5.3921     -0.00000
     10       7.3916     -0.00000
     11       7.8825     -0.00000
     12      10.3526      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4476      1.00000
      2      -4.0549      1.00000
      3      -2.1327      1.00000
      4      -2.1122      1.00000
      5      -0.7279      1.00000
      6       0.8905      1.00000
      7       1.6319      1.00000
      8       4.0350     -0.00000
      9       4.2620     -0.00000
     10       7.0481     -0.00000
     11       7.5204     -0.00000
     12       9.7675      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4476      1.00000
      2      -4.0549      1.00000
      3      -2.1327      1.00000
      4      -2.1122      1.00000
      5      -0.7279      1.00000
      6       0.8905      1.00000
      7       1.6319      1.00000
      8       4.0350     -0.00000
      9       4.2620     -0.00000
     10       7.0481     -0.00000
     11       7.5204     -0.00000
     12       9.7675      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4476      1.00000
      2      -4.0549      1.00000
      3      -2.1327      1.00000
      4      -2.1122      1.00000
      5      -0.7279      1.00000
      6       0.8905      1.00000
      7       1.6319      1.00000
      8       4.0350     -0.00000
      9       4.2620     -0.00000
     10       7.0481     -0.00000
     11       7.5204     -0.00000
     12       9.7675      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2751      1.00000
      2      -8.9017      1.00000
      3      -6.9273      1.00000
      4      -4.0562      1.00000
      5      -0.7868      1.00000
      6       3.1012     -0.00126
      7       5.4455     -0.00000
      8       7.3943     -0.00000
      9       7.5493     -0.00000
     10       9.2821      0.00000
     11       9.3011      0.00000
     12      10.2664      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2751      1.00000
      2      -8.9017      1.00000
      3      -6.9273      1.00000
      4      -4.0562      1.00000
      5      -0.7868      1.00000
      6       3.1012     -0.00126
      7       5.4455     -0.00000
      8       7.3943     -0.00000
      9       7.5493     -0.00000
     10       9.2821      0.00000
     11       9.3011      0.00000
     12      10.2650      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2751      1.00000
      2      -8.9017      1.00000
      3      -6.9273      1.00000
      4      -4.0562      1.00000
      5      -0.7868      1.00000
      6       3.1012     -0.00126
      7       5.4455     -0.00000
      8       7.3943     -0.00000
      9       7.5493     -0.00000
     10       9.2821      0.00000
     11       9.3011      0.00000
     12      10.2733      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7932      1.00000
      2      -7.4116      1.00000
      3      -5.4282      1.00000
      4      -2.5402      1.00000
      5       0.6742      1.00000
      6       4.0158     -0.00000
      7       4.9041     -0.00000
      8       5.8961     -0.00000
      9       6.6984     -0.00000
     10       7.4874     -0.00000
     11       7.6255     -0.00000
     12       8.7705      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1919      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1919      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1919      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1919      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1919      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5645      1.00000
      2      -5.1721      1.00000
      3      -3.1919      1.00000
      4      -0.4985      1.00000
      5       0.2207      1.00000
      6       1.6452      1.00000
      7       3.0267     -0.00556
      8       3.5945     -0.00000
      9       5.8364     -0.00000
     10       6.4369     -0.00000
     11       6.9439     -0.00000
     12       8.0550     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6107      1.00000
      2      -3.5643      1.00000
      3      -2.2469      1.00000
      4      -2.2017      1.00000
      5      -0.5681      1.00000
      6       0.3074      1.00000
      7       2.6480      0.32306
      8       2.9941     -0.00957
      9       5.3607     -0.00000
     10       5.9399     -0.00000
     11       6.3419     -0.00000
     12       7.5756     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6107      1.00000
      2      -3.5643      1.00000
      3      -2.2469      1.00000
      4      -2.2017      1.00000
      5      -0.5681      1.00000
      6       0.3074      1.00000
      7       2.6480      0.32306
      8       2.9941     -0.00957
      9       5.3607     -0.00000
     10       5.9399     -0.00000
     11       6.3419     -0.00000
     12       7.5756     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6107      1.00000
      2      -3.5643      1.00000
      3      -2.2469      1.00000
      4      -2.2017      1.00000
      5      -0.5681      1.00000
      6       0.3074      1.00000
      7       2.6480      0.32306
      8       2.9941     -0.00957
      9       5.3607     -0.00000
     10       5.9399     -0.00000
     11       6.3419     -0.00000
     12       7.5756     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -5.5457      1.00000
      3      -3.5621      1.00000
      4      -0.7123      1.00000
      5       2.1258      1.00181
      6       3.0316     -0.00511
      7       3.3604     -0.00000
      8       4.4266     -0.00000
      9       4.4599     -0.00000
     10       5.8944     -0.00000
     11       6.5734     -0.00000
     12       6.7317     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -5.5457      1.00000
      3      -3.5621      1.00000
      4      -0.7123      1.00000
      5       2.1258      1.00181
      6       3.0316     -0.00511
      7       3.3604     -0.00000
      8       4.4266     -0.00000
      9       4.4599     -0.00000
     10       5.8944     -0.00000
     11       6.5734     -0.00000
     12       6.7317     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9369      1.00000
      2      -5.5457      1.00000
      3      -3.5621      1.00000
      4      -0.7123      1.00000
      5       2.1258      1.00181
      6       3.0316     -0.00511
      7       3.3604     -0.00000
      8       4.4266     -0.00000
      9       4.4599     -0.00000
     10       5.8944     -0.00000
     11       6.5734     -0.00000
     12       6.7317     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48420
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48420
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48420
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48419
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48420
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3317      1.00000
      2      -2.9400      1.00000
      3      -1.0476      1.00000
      4      -1.0148      1.00000
      5       0.3554      1.00000
      6       1.7515      1.00000
      7       2.2534      1.01597
      8       2.6090      0.48420
      9       3.9004     -0.00000
     10       5.1537     -0.00000
     11       5.3984     -0.00000
     12       5.9623     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4479      1.00000
      2      -1.3400      1.00000
      3      -1.3388      1.00000
      4      -0.1052      1.00000
      5      -0.0710      1.00000
      6      -0.0154      1.00000
      7       1.6312      1.00000
      8       1.6413      1.00000
      9       3.1241     -0.00075
     10       4.8998     -0.00000
     11       5.2714     -0.00000
     12       5.2998     -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  15.775  -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  15.775
 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  15.775  -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  15.775
 total augmentation occupancy for first ion, spin component:           1
115.496 -61.692  -0.000   0.016  -0.000   0.000  -0.039   0.000
-61.692  32.954   0.000  -0.017   0.000  -0.000   0.022  -0.000
 -0.000   0.000   2.128   0.000  -0.000  -0.330  -0.000   0.000
  0.016  -0.017   0.000   1.680   0.000  -0.000  -0.258   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
 -0.039   0.022  -0.000  -0.258  -0.000   0.000   0.040  -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
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0015: real time      0.0015
    FORHF :  cpu time     80.2437: real time     80.8039
    FORNL :  cpu time      0.3295: real time      0.3340
    FORCOR:  cpu time      1.8800: real time      1.8904
    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
 -----------------------------------------------------------------------------------------------
   -.665E-06 -.650E-06 0.157E+03   0.410E-13 0.247E-13 -.156E+03   0.629E-06 0.668E-06 -.140E+01
   0.569E-06 0.747E-06 0.528E+02   -.139E-12 -.817E-13 -.526E+02   -.379E-06 -.893E-06 -.738E-01
   -.284E-05 0.236E-05 -.537E+02   0.139E-12 0.907E-13 0.535E+02   0.288E-05 -.226E-05 0.253E+00
   0.744E-06 -.858E-06 -.156E+03   -.401E-13 -.289E-13 0.155E+03   -.873E-06 0.652E-06 0.123E+01
 -----------------------------------------------------------------------------------------------
   -.219E-05 0.177E-05 -.161E-01   0.721E-15 0.484E-14 0.000E+00   0.226E-05 -.184E-05 0.995E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.017164
      1.42873      0.82488      2.33311        -0.000001     -0.000001      0.088911
      2.85746      1.64976      4.61964         0.000000      0.000000     -0.022651
      0.00000      0.00000      6.98674         0.000000      0.000000     -0.049097
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.005555


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88343446 eV

  energy  without entropy=      -10.87746942  energy(sigma->0) =      -10.88144611
 
 d Force = 0.6514460E-04[ 0.583E-04, 0.720E-04]  d Energy = 0.6561715E-04-0.473E-06
 d Force =-0.1965619E+00[-0.197E+00,-0.196E+00]  d Ewald  =-0.1965619E+00 0.452E-08


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


    POTLOK:  cpu time      1.8768: real time      1.8873


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.141E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7025
 eigenvalue spectrum of G is  2.7025


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


    WAVPRE:  cpu time      0.0054: real time      0.0733
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0299: real time      0.0300
    POTLOK:  cpu time      1.8764: real time      1.8873
    EDDIAG:  cpu time     97.6772: real time     98.4458
    CHARGE:  cpu time      0.1321: real time      0.1340
 writing wavefunctions
     LOOP+:  cpu time    682.3989: real time    687.9319


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


    POTLOK:  cpu time      0.6485: real time      0.6534
    SETDIJ:  cpu time      1.2372: real time      1.2426
    TRIAL :  cpu time     97.8148: real time     98.5716
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1327: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     99.8380: real time    100.6070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3447822E-04  (-0.1592281E-03)
 number of electron      12.0000000 magnetization      -0.0000111
 augmentation part       -0.0004949 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.48243307
  -Hartree energ DENC   =      -513.61823632
  -exchange      EXHF   =        26.51147330
  -V(xc)+E(xc)   XCENC  =       -66.88048413
  PAW double counting   =     80409.56218609   -80328.79584509
  entropy T*S    EENTRO =        -0.00599550
  eigenvalues    EBANDS =       -35.04836239
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88339179 eV

  energy without entropy =      -10.87739628  energy(sigma->0) =      -10.88139328
  exchange ACFDT corr.  =        -0.00814618  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6479
    SETDIJ:  cpu time      1.2331: real time      1.2385
    TRIAL :  cpu time     97.8772: real time     98.6354
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.8879: real time    100.6577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8760532E-04  (-0.7436446E-04)
 number of electron      12.0000000 magnetization      -0.0000113
 augmentation part       -0.0004926 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.48243307
  -Hartree energ DENC   =      -513.73515191
  -exchange      EXHF   =        26.51234194
  -V(xc)+E(xc)   XCENC  =       -66.88018786
  PAW double counting   =     80412.30379482   -80331.53747219
  entropy T*S    EENTRO =        -0.00599917
  eigenvalues    EBANDS =       -34.93267490
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88347939 eV

  energy without entropy =      -10.87748022  energy(sigma->0) =      -10.88147967
  exchange ACFDT corr.  =        -0.00813730  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2339: real time      1.2393
    TRIAL :  cpu time     98.0765: real time     98.8365
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time    100.0890: real time    100.8605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5384869E-04  (-0.4417420E-04)
 number of electron      12.0000000 magnetization      -0.0000114
 augmentation part       -0.0004896 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.48243307
  -Hartree energ DENC   =      -513.81838134
  -exchange      EXHF   =        26.51307413
  -V(xc)+E(xc)   XCENC  =       -66.87993246
  PAW double counting   =     80414.37196851   -80333.60567826
  entropy T*S    EENTRO =        -0.00600107
  eigenvalues    EBANDS =       -34.85045086
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88353324 eV

  energy without entropy =      -10.87753217  energy(sigma->0) =      -10.88153288
  exchange ACFDT corr.  =        -0.00812767  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2375: real time      1.2430
    TRIAL :  cpu time     98.1131: real time     98.8684
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.1286: real time    100.8958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2529524E-04  (-0.2651012E-04)
 number of electron      12.0000000 magnetization      -0.0000116
 augmentation part       -0.0004864 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.48243307
  -Hartree energ DENC   =      -513.82243272
  -exchange      EXHF   =        26.51331977
  -V(xc)+E(xc)   XCENC  =       -66.87984390
  PAW double counting   =     80414.83034319   -80334.06403581
  entropy T*S    EENTRO =        -0.00600304
  eigenvalues    EBANDS =       -34.84677421
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88355853 eV

  energy without entropy =      -10.87755549  energy(sigma->0) =      -10.88155752
  exchange ACFDT corr.  =        -0.00812491  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2332: real time      1.2385
    TRIAL :  cpu time     98.2217: real time     98.9858
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time    100.2330: real time    101.0085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1959092E-04  (-0.1343926E-04)
 number of electron      12.0000000 magnetization      -0.0000119
 augmentation part       -0.0004837 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.48243307
  -Hartree energ DENC   =      -513.78783194
  -exchange      EXHF   =        26.51325220
  -V(xc)+E(xc)   XCENC  =       -66.87986665
  PAW double counting   =     80414.77605864   -80334.00972295
  entropy T*S    EENTRO =        -0.00600391
  eigenvalues    EBANDS =       -34.88133061
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88357813 eV

  energy without entropy =      -10.87757421  energy(sigma->0) =      -10.88157682
  exchange ACFDT corr.  =        -0.00812881  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6484
    SETDIJ:  cpu time      1.2346: real time      1.2400
    TRIAL :  cpu time     97.8997: real time     98.6594
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.9124: real time    100.6836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8765695E-05  (-0.1006608E-04)
 number of electron      12.0000000 magnetization      -0.0000121
 augmentation part       -0.0004814 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.48243307
  -Hartree energ DENC   =      -513.76599223
  -exchange      EXHF   =        26.51314898
  -V(xc)+E(xc)   XCENC  =       -66.87990129
  PAW double counting   =     80414.71696834   -80333.95058065
  entropy T*S    EENTRO =        -0.00600342
  eigenvalues    EBANDS =       -34.90309235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88358689 eV

  energy without entropy =      -10.87758347  energy(sigma->0) =      -10.88158575
  exchange ACFDT corr.  =        -0.00813078  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6477
    SETDIJ:  cpu time      1.2363: real time      1.2419
    TRIAL :  cpu time     98.0904: real time     98.8535
    CORREC:  cpu time      0.0017: real time      0.0018
    EDDIAG:  cpu time     98.1180: real time     98.8974
    CHARGE:  cpu time      0.1329: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time    198.2227: real time    199.7773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7448980E-05  (-0.4610382E-05)
 number of electron      12.0000000 magnetization      -0.0000123
 augmentation part       -0.0004797 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.48243307
  -Hartree energ DENC   =      -513.76921207
  -exchange      EXHF   =        26.51313326
  -V(xc)+E(xc)   XCENC  =       -66.87990812
  PAW double counting   =     80414.86360083   -80334.09719034
  entropy T*S    EENTRO =        -0.00600304
  eigenvalues    EBANDS =       -34.89986809
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88359434 eV

  energy without entropy =      -10.87759130  energy(sigma->0) =      -10.88159333
  exchange ACFDT corr.  =        -0.00812743  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8700


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4667       2 -70.3794       3 -70.3921       4 -70.4845
 
 
 
 E-fermi :   2.6039     XC(G=0):  -4.7740     alpha+bet : -8.1680

 Fermi energy:         2.6039157515

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3908      1.00000
      2     -10.0217      1.00000
      3      -8.0541      1.00000
      4      -5.2058      1.00000
      5      -1.9179      1.00000
      6       2.0160      1.00013
      7       4.5164     -0.00000
      8       6.5162     -0.00000
      9       6.7239     -0.00000
     10      10.8389      0.00000
     11      10.8797      0.00000
     12      15.5018      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0208      1.00000
      2      -9.6497      1.00000
      3      -7.6791      1.00000
      4      -4.8212      1.00000
      5      -1.5391      1.00000
      6       2.3922      1.03024
      7       4.8337     -0.00000
      8       6.8241     -0.00000
      9       7.0235     -0.00000
     10      10.9139      0.00000
     11      11.1378      0.00000
     12      11.5673      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0208      1.00000
      2      -9.6497      1.00000
      3      -7.6791      1.00000
      4      -4.8212      1.00000
      5      -1.5391      1.00000
      6       2.3922      1.03024
      7       4.8337     -0.00000
      8       6.8241     -0.00000
      9       7.0235     -0.00000
     10      10.9139      0.00000
     11      11.1378      0.00000
     12      11.5673      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0208      1.00000
      2      -9.6497      1.00000
      3      -7.6791      1.00000
      4      -4.8212      1.00000
      5      -1.5391      1.00000
      6       2.3922      1.03024
      7       4.8337     -0.00000
      8       6.8241     -0.00000
      9       7.0235     -0.00000
     10      10.9139      0.00000
     11      11.1378      0.00000
     12      11.5673      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -8.5333      1.00000
      3      -6.5543      1.00000
      4      -3.6739      1.00000
      5      -0.4158      1.00000
      6       3.4262     -0.00000
      7       5.6799     -0.00000
      8       6.6185     -0.00000
      9       7.7288     -0.00000
     10       7.8817     -0.00000
     11       8.1170      0.00000
     12       9.5541      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -8.5333      1.00000
      3      -6.5543      1.00000
      4      -3.6739      1.00000
      5      -0.4158      1.00000
      6       3.4262     -0.00000
      7       5.6799     -0.00000
      8       6.6185     -0.00000
      9       7.7288     -0.00000
     10       7.8817     -0.00000
     11       8.1170      0.00000
     12       9.5541      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -8.5333      1.00000
      3      -6.5543      1.00000
      4      -3.6739      1.00000
      5      -0.4158      1.00000
      6       3.4262     -0.00000
      7       5.6799     -0.00000
      8       6.6185     -0.00000
      9       7.7288     -0.00000
     10       7.8817     -0.00000
     11       8.1170      0.00000
     12       9.5541      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6691      1.00000
      3      -4.6808      1.00000
      4      -1.7986      1.00000
      5       1.2108      1.00000
      6       2.1642      1.00406
      7       3.4613     -0.00000
      8       5.2170     -0.00000
      9       5.3927     -0.00000
     10       7.3937     -0.00000
     11       7.8830     -0.00000
     12      10.3336      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6691      1.00000
      3      -4.6808      1.00000
      4      -1.7986      1.00000
      5       1.2108      1.00000
      6       2.1642      1.00406
      7       3.4613     -0.00000
      8       5.2170     -0.00000
      9       5.3927     -0.00000
     10       7.3937     -0.00000
     11       7.8830     -0.00000
     12      10.3429      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6691      1.00000
      3      -4.6808      1.00000
      4      -1.7986      1.00000
      5       1.2108      1.00000
      6       2.1642      1.00406
      7       3.4613     -0.00000
      8       5.2170     -0.00000
      9       5.3927     -0.00000
     10       7.3937     -0.00000
     11       7.8830     -0.00000
     12      10.3506      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4532      1.00000
      2      -4.0588      1.00000
      3      -2.1365      1.00000
      4      -2.1164      1.00000
      5      -0.7314      1.00000
      6       0.8904      1.00000
      7       1.6307      1.00000
      8       4.0345     -0.00000
      9       4.2626     -0.00000
     10       7.0479     -0.00000
     11       7.5222     -0.00000
     12       9.7619      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4532      1.00000
      2      -4.0588      1.00000
      3      -2.1365      1.00000
      4      -2.1164      1.00000
      5      -0.7314      1.00000
      6       0.8904      1.00000
      7       1.6307      1.00000
      8       4.0345     -0.00000
      9       4.2626     -0.00000
     10       7.0479     -0.00000
     11       7.5222     -0.00000
     12       9.7619      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4532      1.00000
      2      -4.0588      1.00000
      3      -2.1365      1.00000
      4      -2.1164      1.00000
      5      -0.7314      1.00000
      6       0.8904      1.00000
      7       1.6307      1.00000
      8       4.0345     -0.00000
      9       4.2626     -0.00000
     10       7.0479     -0.00000
     11       7.5222     -0.00000
     12       9.7619      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2806      1.00000
      2      -8.9056      1.00000
      3      -6.9293      1.00000
      4      -4.0555      1.00000
      5      -0.7875      1.00000
      6       3.1035     -0.00117
      7       5.4476     -0.00000
      8       7.3956     -0.00000
      9       7.5503     -0.00000
     10       9.2779      0.00000
     11       9.2959      0.00000
     12      10.2652      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2806      1.00000
      2      -8.9056      1.00000
      3      -6.9293      1.00000
      4      -4.0555      1.00000
      5      -0.7875      1.00000
      6       3.1035     -0.00117
      7       5.4476     -0.00000
      8       7.3956     -0.00000
      9       7.5503     -0.00000
     10       9.2779      0.00000
     11       9.2959      0.00000
     12      10.2631      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2806      1.00000
      2      -8.9056      1.00000
      3      -6.9293      1.00000
      4      -4.0555      1.00000
      5      -0.7875      1.00000
      6       3.1035     -0.00117
      7       5.4476     -0.00000
      8       7.3956     -0.00000
      9       7.5503     -0.00000
     10       9.2779      0.00000
     11       9.2959      0.00000
     12      10.2652      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5701      1.00000
      3      -2.2512      1.00000
      4      -2.2056      1.00000
      5      -0.5706      1.00000
      6       0.3058      1.00000
      7       2.6491      0.31490
      8       2.9945     -0.00926
      9       5.3587     -0.00000
     10       5.9393     -0.00000
     11       6.3379     -0.00000
     12       7.5723     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5701      1.00000
      3      -2.2512      1.00000
      4      -2.2056      1.00000
      5      -0.5706      1.00000
      6       0.3058      1.00000
      7       2.6491      0.31491
      8       2.9945     -0.00926
      9       5.3587     -0.00000
     10       5.9393     -0.00000
     11       6.3379     -0.00000
     12       7.5723     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5701      1.00000
      3      -2.2512      1.00000
      4      -2.2056      1.00000
      5      -0.5706      1.00000
      6       0.3058      1.00000
      7       2.6491      0.31490
      8       2.9945     -0.00926
      9       5.3587     -0.00000
     10       5.9393     -0.00000
     11       6.3379     -0.00000
     12       7.5723     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9425      1.00000
      2      -5.5497      1.00000
      3      -3.5642      1.00000
      4      -0.7117      1.00000
      5       2.1231      1.00178
      6       3.0262     -0.00538
      7       3.3566     -0.00000
      8       4.4225     -0.00000
      9       4.4563     -0.00000
     10       5.8927     -0.00000
     11       6.5752     -0.00000
     12       6.7302     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9425      1.00000
      2      -5.5497      1.00000
      3      -3.5642      1.00000
      4      -0.7117      1.00000
      5       2.1231      1.00178
      6       3.0262     -0.00538
      7       3.3566     -0.00000
      8       4.4225     -0.00000
      9       4.4563     -0.00000
     10       5.8927     -0.00000
     11       6.5752     -0.00000
     12       6.7302     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9425      1.00000
      2      -5.5497      1.00000
      3      -3.5642      1.00000
      4      -0.7117      1.00000
      5       2.1231      1.00178
      6       3.0262     -0.00538
      7       3.3566     -0.00000
      8       4.4225     -0.00000
      9       4.4563     -0.00000
     10       5.8927     -0.00000
     11       6.5752     -0.00000
     12       6.7302     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3518      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48897
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3518      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48898
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3518      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48897
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3518      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48897
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3518      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48897
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3518      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48898
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4538      1.00000
      2      -1.3457      1.00000
      3      -1.3449      1.00000
      4      -0.1093      1.00000
      5      -0.0751      1.00000
      6      -0.0201      1.00000
      7       1.6304      1.00000
      8       1.6375      1.00000
      9       3.1228     -0.00075
     10       4.9008     -0.00000
     11       5.2732     -0.00000
     12       5.2994     -0.00000
 Fermi energy:         2.6039157515

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3908      1.00000
      2     -10.0217      1.00000
      3      -8.0541      1.00000
      4      -5.2058      1.00000
      5      -1.9179      1.00000
      6       2.0160      1.00013
      7       4.5164     -0.00000
      8       6.5162     -0.00000
      9       6.7239     -0.00000
     10      10.8389      0.00000
     11      10.8797      0.00000
     12      15.5266      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0208      1.00000
      2      -9.6497      1.00000
      3      -7.6791      1.00000
      4      -4.8212      1.00000
      5      -1.5391      1.00000
      6       2.3922      1.03024
      7       4.8337     -0.00000
      8       6.8241     -0.00000
      9       7.0235     -0.00000
     10      10.9139      0.00000
     11      11.1378      0.00000
     12      11.5673      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0208      1.00000
      2      -9.6497      1.00000
      3      -7.6791      1.00000
      4      -4.8212      1.00000
      5      -1.5391      1.00000
      6       2.3922      1.03024
      7       4.8337     -0.00000
      8       6.8241     -0.00000
      9       7.0235     -0.00000
     10      10.9139      0.00000
     11      11.1378      0.00000
     12      11.5673      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0208      1.00000
      2      -9.6497      1.00000
      3      -7.6791      1.00000
      4      -4.8212      1.00000
      5      -1.5391      1.00000
      6       2.3922      1.03024
      7       4.8337     -0.00000
      8       6.8241     -0.00000
      9       7.0235     -0.00000
     10      10.9139      0.00000
     11      11.1378      0.00000
     12      11.5673      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -8.5333      1.00000
      3      -6.5543      1.00000
      4      -3.6739      1.00000
      5      -0.4158      1.00000
      6       3.4262     -0.00000
      7       5.6799     -0.00000
      8       6.6185     -0.00000
      9       7.7288     -0.00000
     10       7.8817     -0.00000
     11       8.1170      0.00000
     12       9.5540      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -8.5333      1.00000
      3      -6.5543      1.00000
      4      -3.6739      1.00000
      5      -0.4158      1.00000
      6       3.4262     -0.00000
      7       5.6799     -0.00000
      8       6.6185     -0.00000
      9       7.7288     -0.00000
     10       7.8817     -0.00000
     11       8.1170      0.00000
     12       9.5540      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -8.5333      1.00000
      3      -6.5543      1.00000
      4      -3.6739      1.00000
      5      -0.4158      1.00000
      6       3.4262     -0.00000
      7       5.6799     -0.00000
      8       6.6185     -0.00000
      9       7.7288     -0.00000
     10       7.8817     -0.00000
     11       8.1170      0.00000
     12       9.5540      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6691      1.00000
      3      -4.6808      1.00000
      4      -1.7986      1.00000
      5       1.2108      1.00000
      6       2.1642      1.00406
      7       3.4613     -0.00000
      8       5.2170     -0.00000
      9       5.3927     -0.00000
     10       7.3937     -0.00000
     11       7.8830     -0.00000
     12      10.2575      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6691      1.00000
      3      -4.6808      1.00000
      4      -1.7986      1.00000
      5       1.2108      1.00000
      6       2.1642      1.00406
      7       3.4613     -0.00000
      8       5.2170     -0.00000
      9       5.3927     -0.00000
     10       7.3937     -0.00000
     11       7.8830     -0.00000
     12      10.2651      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6691      1.00000
      3      -4.6808      1.00000
      4      -1.7986      1.00000
      5       1.2108      1.00000
      6       2.1642      1.00406
      7       3.4613     -0.00000
      8       5.2170     -0.00000
      9       5.3927     -0.00000
     10       7.3937     -0.00000
     11       7.8830     -0.00000
     12      10.3387      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4532      1.00000
      2      -4.0589      1.00000
      3      -2.1365      1.00000
      4      -2.1164      1.00000
      5      -0.7314      1.00000
      6       0.8904      1.00000
      7       1.6307      1.00000
      8       4.0345     -0.00000
      9       4.2626     -0.00000
     10       7.0479     -0.00000
     11       7.5222     -0.00000
     12       9.7619      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4532      1.00000
      2      -4.0589      1.00000
      3      -2.1365      1.00000
      4      -2.1164      1.00000
      5      -0.7314      1.00000
      6       0.8904      1.00000
      7       1.6307      1.00000
      8       4.0345     -0.00000
      9       4.2626     -0.00000
     10       7.0479     -0.00000
     11       7.5222     -0.00000
     12       9.7619      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4532      1.00000
      2      -4.0589      1.00000
      3      -2.1365      1.00000
      4      -2.1164      1.00000
      5      -0.7314      1.00000
      6       0.8904      1.00000
      7       1.6307      1.00000
      8       4.0345     -0.00000
      9       4.2626     -0.00000
     10       7.0479     -0.00000
     11       7.5222     -0.00000
     12       9.7619      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2806      1.00000
      2      -8.9056      1.00000
      3      -6.9293      1.00000
      4      -4.0555      1.00000
      5      -0.7875      1.00000
      6       3.1035     -0.00117
      7       5.4476     -0.00000
      8       7.3956     -0.00000
      9       7.5503     -0.00000
     10       9.2779      0.00000
     11       9.2959      0.00000
     12      10.2628      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2806      1.00000
      2      -8.9056      1.00000
      3      -6.9293      1.00000
      4      -4.0555      1.00000
      5      -0.7875      1.00000
      6       3.1035     -0.00117
      7       5.4476     -0.00000
      8       7.3956     -0.00000
      9       7.5503     -0.00000
     10       9.2779      0.00000
     11       9.2959      0.00000
     12      10.2615      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2806      1.00000
      2      -8.9056      1.00000
      3      -6.9293      1.00000
      4      -4.0555      1.00000
      5      -0.7875      1.00000
      6       3.1035     -0.00117
      7       5.4476     -0.00000
      8       7.3956     -0.00000
      9       7.5503     -0.00000
     10       9.2779      0.00000
     11       9.2959      0.00000
     12      10.2697      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.7987      1.00000
      2      -7.4155      1.00000
      3      -5.4302      1.00000
      4      -2.5395      1.00000
      5       0.6734      1.00000
      6       4.0139     -0.00000
      7       4.9026     -0.00000
      8       5.8926     -0.00000
      9       6.6997     -0.00000
     10       7.4840     -0.00000
     11       7.6226     -0.00000
     12       8.7671      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5701      1.00000
      2      -5.1761      1.00000
      3      -3.1940      1.00000
      4      -0.4994      1.00000
      5       0.2163      1.00000
      6       1.6419      1.00000
      7       3.0259     -0.00551
      8       3.5923     -0.00000
      9       5.8346     -0.00000
     10       6.4369     -0.00000
     11       6.9427     -0.00000
     12       8.0524     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5701      1.00000
      3      -2.2512      1.00000
      4      -2.2056      1.00000
      5      -0.5706      1.00000
      6       0.3058      1.00000
      7       2.6491      0.31497
      8       2.9945     -0.00926
      9       5.3587     -0.00000
     10       5.9393     -0.00000
     11       6.3379     -0.00000
     12       7.5723     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5701      1.00000
      3      -2.2512      1.00000
      4      -2.2056      1.00000
      5      -0.5706      1.00000
      6       0.3058      1.00000
      7       2.6491      0.31497
      8       2.9945     -0.00926
      9       5.3587     -0.00000
     10       5.9393     -0.00000
     11       6.3379     -0.00000
     12       7.5723     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6164      1.00000
      2      -3.5701      1.00000
      3      -2.2512      1.00000
      4      -2.2056      1.00000
      5      -0.5706      1.00000
      6       0.3058      1.00000
      7       2.6491      0.31497
      8       2.9945     -0.00926
      9       5.3587     -0.00000
     10       5.9393     -0.00000
     11       6.3379     -0.00000
     12       7.5723     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9425      1.00000
      2      -5.5497      1.00000
      3      -3.5643      1.00000
      4      -0.7117      1.00000
      5       2.1231      1.00178
      6       3.0262     -0.00538
      7       3.3566     -0.00000
      8       4.4225     -0.00000
      9       4.4563     -0.00000
     10       5.8927     -0.00000
     11       6.5752     -0.00000
     12       6.7302     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9425      1.00000
      2      -5.5497      1.00000
      3      -3.5643      1.00000
      4      -0.7117      1.00000
      5       2.1231      1.00178
      6       3.0262     -0.00538
      7       3.3566     -0.00000
      8       4.4225     -0.00000
      9       4.4563     -0.00000
     10       5.8927     -0.00000
     11       6.5752     -0.00000
     12       6.7302     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9425      1.00000
      2      -5.5497      1.00000
      3      -3.5643      1.00000
      4      -0.7117      1.00000
      5       2.1231      1.00178
      6       3.0262     -0.00538
      7       3.3566     -0.00000
      8       4.4225     -0.00000
      9       4.4563     -0.00000
     10       5.8927     -0.00000
     11       6.5752     -0.00000
     12       6.7302     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3517      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48903
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3517      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48903
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3517      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48903
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3517      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48903
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3517      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48903
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3375      1.00000
      2      -2.9440      1.00000
      3      -1.0503      1.00000
      4      -1.0204      1.00000
      5       0.3517      1.00000
      6       1.7496      1.00000
      7       2.2499      1.01569
      8       2.6060      0.48903
      9       3.8977     -0.00000
     10       5.1532     -0.00000
     11       5.3981     -0.00000
     12       5.9611     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4538      1.00000
      2      -1.3458      1.00000
      3      -1.3449      1.00000
      4      -0.1093      1.00000
      5      -0.0751      1.00000
      6      -0.0201      1.00000
      7       1.6304      1.00000
      8       1.6375      1.00000
      9       3.1228     -0.00075
     10       4.9008     -0.00000
     11       5.2732     -0.00000
     12       5.2993     -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  15.775  -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  15.775
 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  -0.012   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  15.775  -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  15.775
 total augmentation occupancy for first ion, spin component:           1
115.489 -61.689  -0.000   0.019  -0.000   0.000  -0.039   0.000
-61.689  32.952   0.000  -0.019   0.000  -0.000   0.022  -0.000
 -0.000   0.000   2.128   0.000  -0.000  -0.330  -0.000   0.000
  0.019  -0.019   0.000   1.680   0.000  -0.000  -0.258  -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
 -0.039   0.022  -0.000  -0.258  -0.000   0.000   0.040   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
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -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     80.2390: real time     80.8011
    FORNL :  cpu time      0.3299: real time      0.3337
    FORCOR:  cpu time      1.8811: real time      1.8912
    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
 -----------------------------------------------------------------------------------------------
   -.881E-06 0.690E-06 0.157E+03   0.408E-13 0.246E-13 -.156E+03   0.725E-06 -.776E-06 -.140E+01
   0.209E-05 0.124E-05 0.528E+02   -.148E-12 -.805E-13 -.527E+02   -.201E-05 -.112E-05 -.834E-01
   -.171E-05 -.244E-05 -.538E+02   0.152E-12 0.907E-13 0.535E+02   0.170E-05 0.219E-05 0.268E+00
   -.449E-06 0.294E-05 -.156E+03   -.443E-13 -.300E-13 0.155E+03   0.520E-06 -.297E-05 0.123E+01
 -----------------------------------------------------------------------------------------------
   -.687E-06 0.275E-05 0.388E-03   0.721E-15 0.484E-14 0.000E+00   0.934E-06 -.267E-05 0.181E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.021372
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.089606
      2.85746      1.64976      4.61862         0.000001      0.000000     -0.026528
      0.00000      0.00000      6.98401         0.000000      0.000000     -0.041706
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.020228


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88359434 eV

  energy  without entropy=      -10.87759130  energy(sigma->0) =      -10.88159333
 
 d Force = 0.1489484E-03[ 0.141E-03, 0.157E-03]  d Energy = 0.1598820E-03-0.109E-04
 d Force =-0.4773160E+00[-0.477E+00,-0.477E+00]  d Ewald  =-0.4773160E+00 0.273E-08


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


    POTLOK:  cpu time      1.8776: real time      1.8879


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.118E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8357
 eigenvalue spectrum of G is  4.8357


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


    WAVPRE:  cpu time      0.0053: real time      0.3543
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0298: real time      0.0300
    POTLOK:  cpu time      1.8768: real time      1.8875
    EDDIAG:  cpu time     97.5454: real time     98.3181
    CHARGE:  cpu time      0.1323: real time      0.1335
 writing wavefunctions
     LOOP+:  cpu time    982.6441: real time    990.8264


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


    POTLOK:  cpu time      0.6443: real time      0.6493
    SETDIJ:  cpu time      1.2314: real time      1.2367
    TRIAL :  cpu time     97.8382: real time     98.5923
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1333: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time     99.8523: real time    100.6185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1371790E-02  (-0.9782861E-03)
 number of electron      12.0000000 magnetization      -0.0000138
 augmentation part       -0.0004783 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -514.93168953
  -exchange      EXHF   =        26.52000914
  -V(xc)+E(xc)   XCENC  =       -66.87773372
  PAW double counting   =     80401.64357164   -80320.87794863
  entropy T*S    EENTRO =        -0.00611819
  eigenvalues    EBANDS =       -35.40053198
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88221510 eV

  energy without entropy =      -10.87609692  energy(sigma->0) =      -10.88017571
  exchange ACFDT corr.  =        -0.00798099  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6480
    SETDIJ:  cpu time      1.2313: real time      1.2367
    TRIAL :  cpu time     98.3890: real time     99.1456
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1333: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time    100.3987: real time    101.1669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7112625E-03  (-0.6169460E-03)
 number of electron      12.0000000 magnetization      -0.0000140
 augmentation part       -0.0004691 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.28735768
  -exchange      EXHF   =        26.52258095
  -V(xc)+E(xc)   XCENC  =       -66.87685750
  PAW double counting   =     80406.82384665   -80326.05827624
  entropy T*S    EENTRO =        -0.00612506
  eigenvalues    EBANDS =       -35.04896875
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88292636 eV

  energy without entropy =      -10.87680130  energy(sigma->0) =      -10.88088468
  exchange ACFDT corr.  =        -0.00793135  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6479
    SETDIJ:  cpu time      1.2343: real time      1.2399
    TRIAL :  cpu time     98.0287: real time     98.7823
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time    100.0410: real time    100.8064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4602526E-03  (-0.3625282E-03)
 number of electron      12.0000000 magnetization      -0.0000142
 augmentation part       -0.0004577 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.53438143
  -exchange      EXHF   =        26.52474916
  -V(xc)+E(xc)   XCENC  =       -66.87611839
  PAW double counting   =     80412.17108215   -80331.40556033
  entropy T*S    EENTRO =        -0.00613262
  eigenvalues    EBANDS =       -34.80525710
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88338662 eV

  energy without entropy =      -10.87725400  energy(sigma->0) =      -10.88134241
  exchange ACFDT corr.  =        -0.00791433  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2337: real time      1.2391
    TRIAL :  cpu time     97.8429: real time     98.5942
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1331: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     99.8552: real time    100.6180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2779545E-03  (-0.2308390E-03)
 number of electron      12.0000000 magnetization      -0.0000145
 augmentation part       -0.0004460 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.53717849
  -exchange      EXHF   =        26.52543609
  -V(xc)+E(xc)   XCENC  =       -66.87589033
  PAW double counting   =     80414.07466809   -80333.30906105
  entropy T*S    EENTRO =        -0.00613539
  eigenvalues    EBANDS =       -34.80373064
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88366457 eV

  energy without entropy =      -10.87752918  energy(sigma->0) =      -10.88161944
  exchange ACFDT corr.  =        -0.00790516  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6480
    SETDIJ:  cpu time      1.2365: real time      1.2419
    TRIAL :  cpu time     97.8664: real time     98.6197
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1327: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time     99.8808: real time    100.6456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1788757E-03  (-0.1221638E-03)
 number of electron      12.0000000 magnetization      -0.0000147
 augmentation part       -0.0004363 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.42509355
  -exchange      EXHF   =        26.52517213
  -V(xc)+E(xc)   XCENC  =       -66.87598414
  PAW double counting   =     80414.17918025   -80333.41351823
  entropy T*S    EENTRO =        -0.00613430
  eigenvalues    EBANDS =       -34.91568890
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88384345 eV

  energy without entropy =      -10.87770915  energy(sigma->0) =      -10.88179868
  exchange ACFDT corr.  =        -0.00791178  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6486
    SETDIJ:  cpu time      1.2366: real time      1.2419
    TRIAL :  cpu time     97.9332: real time     98.6879
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1331: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     99.9491: real time    100.7150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9476127E-04  (-0.8012419E-04)
 number of electron      12.0000000 magnetization      -0.0000149
 augmentation part       -0.0004290 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.35559772
  -exchange      EXHF   =        26.52483694
  -V(xc)+E(xc)   XCENC  =       -66.87609832
  PAW double counting   =     80414.38162013   -80333.61589851
  entropy T*S    EENTRO =        -0.00613190
  eigenvalues    EBANDS =       -34.98489082
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88393821 eV

  energy without entropy =      -10.87780631  energy(sigma->0) =      -10.88189424
  exchange ACFDT corr.  =        -0.00791947  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6479
    SETDIJ:  cpu time      1.2371: real time      1.2424
    TRIAL :  cpu time     98.0877: real time     98.8418
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1324: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time    100.1024: real time    100.8680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6504082E-04  (-0.4792755E-04)
 number of electron      12.0000000 magnetization      -0.0000152
 augmentation part       -0.0004238 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.36485362
  -exchange      EXHF   =        26.52475882
  -V(xc)+E(xc)   XCENC  =       -66.87612303
  PAW double counting   =     80415.25948904   -80334.49367909
  entropy T*S    EENTRO =        -0.00612926
  eigenvalues    EBANDS =       -34.97568786
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88400325 eV

  energy without entropy =      -10.87787399  energy(sigma->0) =      -10.88196016
  exchange ACFDT corr.  =        -0.00791300  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2368: real time      1.2423
    TRIAL :  cpu time     98.1696: real time     98.9285
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1331: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time    100.1853: real time    100.9559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3810669E-04  (-0.2862133E-04)
 number of electron      12.0000000 magnetization      -0.0000154
 augmentation part       -0.0004199 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.39970790
  -exchange      EXHF   =        26.52480330
  -V(xc)+E(xc)   XCENC  =       -66.87610436
  PAW double counting   =     80416.11433118   -80335.34852619
  entropy T*S    EENTRO =        -0.00612744
  eigenvalues    EBANDS =       -34.94093251
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88404136 eV

  energy without entropy =      -10.87791392  energy(sigma->0) =      -10.88199888
  exchange ACFDT corr.  =        -0.00790438  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6478
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time     97.8208: real time     98.5739
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1324: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     99.8361: real time    100.6002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2388594E-04  (-0.1913313E-04)
 number of electron      12.0000000 magnetization      -0.0000157
 augmentation part       -0.0004170 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.41265591
  -exchange      EXHF   =        26.52480966
  -V(xc)+E(xc)   XCENC  =       -66.87609930
  PAW double counting   =     80416.32626850   -80335.56045964
  entropy T*S    EENTRO =        -0.00612701
  eigenvalues    EBANDS =       -34.92802551
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88406524 eV

  energy without entropy =      -10.87793823  energy(sigma->0) =      -10.88202290
  exchange ACFDT corr.  =        -0.00789850  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6483
    SETDIJ:  cpu time      1.2374: real time      1.2428
    TRIAL :  cpu time     97.9480: real time     98.7043
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1331: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     99.9639: real time    100.7320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1658098E-04  (-0.1264784E-04)
 number of electron      12.0000000 magnetization      -0.0000159
 augmentation part       -0.0004144 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.40046809
  -exchange      EXHF   =        26.52475344
  -V(xc)+E(xc)   XCENC  =       -66.87611721
  PAW double counting   =     80416.29181166   -80335.52601301
  entropy T*S    EENTRO =        -0.00612726
  eigenvalues    EBANDS =       -34.94014600
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88408182 eV

  energy without entropy =      -10.87795456  energy(sigma->0) =      -10.88203940
  exchange ACFDT corr.  =        -0.00789659  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6479
    SETDIJ:  cpu time      1.2357: real time      1.2413
    TRIAL :  cpu time     97.8348: real time     98.5870
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time     99.8485: real time    100.6121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061760E-04  (-0.7310003E-05)
 number of electron      12.0000000 magnetization      -0.0000162
 augmentation part       -0.0004118 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.38547172
  -exchange      EXHF   =        26.52470952
  -V(xc)+E(xc)   XCENC  =       -66.87613157
  PAW double counting   =     80416.76240078   -80335.99657906
  entropy T*S    EENTRO =        -0.00612727
  eigenvalues    EBANDS =       -34.95511751
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88409244 eV

  energy without entropy =      -10.87796517  energy(sigma->0) =      -10.88205002
  exchange ACFDT corr.  =        -0.00789589  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6483
    SETDIJ:  cpu time      1.2366: real time      1.2420
    TRIAL :  cpu time     97.8843: real time     98.6424
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     98.0277: real time     98.8132
    CHARGE:  cpu time      0.1323: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time    197.9265: real time    199.4816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6369839E-05  (-0.4787572E-05)
 number of electron      12.0000000 magnetization      -0.0000164
 augmentation part       -0.0004092 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.13879124
  -Hartree energ DENC   =      -515.38291176
  -exchange      EXHF   =        26.52478059
  -V(xc)+E(xc)   XCENC  =       -66.87612432
  PAW double counting   =     80418.25328402   -80337.48746405
  entropy T*S    EENTRO =        -0.00612693
  eigenvalues    EBANDS =       -34.95770696
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88409881 eV

  energy without entropy =      -10.87797188  energy(sigma->0) =      -10.88205650
  exchange ACFDT corr.  =        -0.00789392  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8709


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4690       2 -70.3784       3 -70.3892       4 -70.4868
 
 
 
 E-fermi :   2.6031     XC(G=0):  -4.7728     alpha+bet : -8.1680

 Fermi energy:         2.6031300057

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4024      1.00000
      2     -10.0272      1.00000
      3      -8.0583      1.00000
      4      -5.1992      1.00000
      5      -1.9165      1.00000
      6       2.0276      1.00018
      7       4.5204     -0.00000
      8       6.5182     -0.00000
      9       6.7276     -0.00000
     10      10.8437      0.00000
     11      10.8794      0.00000
     12      15.4899      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0324      1.00000
      2      -9.6553      1.00000
      3      -7.6834      1.00000
      4      -4.8146      1.00000
      5      -1.5378      1.00000
      6       2.4036      1.02499
      7       4.8376     -0.00000
      8       6.8260     -0.00000
      9       7.0270     -0.00000
     10      10.9118      0.00000
     11      11.1383      0.00000
     12      11.5625      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0324      1.00000
      2      -9.6553      1.00000
      3      -7.6834      1.00000
      4      -4.8146      1.00000
      5      -1.5378      1.00000
      6       2.4036      1.02499
      7       4.8376     -0.00000
      8       6.8260     -0.00000
      9       7.0270     -0.00000
     10      10.9118      0.00000
     11      11.1383      0.00000
     12      11.5625      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0324      1.00000
      2      -9.6553      1.00000
      3      -7.6834      1.00000
      4      -4.8146      1.00000
      5      -1.5378      1.00000
      6       2.4036      1.02499
      7       4.8376     -0.00000
      8       6.8260     -0.00000
      9       7.0270     -0.00000
     10      10.9118      0.00000
     11      11.1383      0.00000
     12      11.5625      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -8.5389      1.00000
      3      -6.5587      1.00000
      4      -3.6672      1.00000
      5      -0.4146      1.00000
      6       3.4361     -0.00000
      7       5.6822     -0.00000
      8       6.6096     -0.00000
      9       7.7289     -0.00000
     10       7.8801     -0.00000
     11       8.1180      0.00000
     12       9.5502      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -8.5389      1.00000
      3      -6.5587      1.00000
      4      -3.6672      1.00000
      5      -0.4146      1.00000
      6       3.4361     -0.00000
      7       5.6822     -0.00000
      8       6.6096     -0.00000
      9       7.7289     -0.00000
     10       7.8801     -0.00000
     11       8.1180      0.00000
     12       9.5502      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -8.5389      1.00000
      3      -6.5587      1.00000
      4      -3.6672      1.00000
      5      -0.4146      1.00000
      6       3.4361     -0.00000
      7       5.6822     -0.00000
      8       6.6096     -0.00000
      9       7.7289     -0.00000
     10       7.8801     -0.00000
     11       8.1180      0.00000
     12       9.5502      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0686      1.00000
      2      -6.6748      1.00000
      3      -4.6854      1.00000
      4      -1.7919      1.00000
      5       1.2084      1.00000
      6       2.1557      1.00351
      7       3.4562     -0.00000
      8       5.2168     -0.00000
      9       5.3983     -0.00000
     10       7.3973     -0.00000
     11       7.8890     -0.00000
     12      10.2938      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0686      1.00000
      2      -6.6748      1.00000
      3      -4.6854      1.00000
      4      -1.7919      1.00000
      5       1.2084      1.00000
      6       2.1557      1.00351
      7       3.4562     -0.00000
      8       5.2168     -0.00000
      9       5.3983     -0.00000
     10       7.3973     -0.00000
     11       7.8890     -0.00000
     12      10.3144      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0686      1.00000
      2      -6.6748      1.00000
      3      -4.6854      1.00000
      4      -1.7919      1.00000
      5       1.2084      1.00000
      6       2.1557      1.00351
      7       3.4562     -0.00000
      8       5.2168     -0.00000
      9       5.3983     -0.00000
     10       7.3973     -0.00000
     11       7.8890     -0.00000
     12      10.3291      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4654      1.00000
      2      -4.0647      1.00000
      3      -2.1458      1.00000
      4      -2.1249      1.00000
      5      -0.7364      1.00000
      6       0.8934      1.00000
      7       1.6302      1.00000
      8       4.0357     -0.00000
      9       4.2695     -0.00000
     10       7.0506     -0.00000
     11       7.5308     -0.00000
     12       9.7497      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4654      1.00000
      2      -4.0647      1.00000
      3      -2.1458      1.00000
      4      -2.1249      1.00000
      5      -0.7364      1.00000
      6       0.8934      1.00000
      7       1.6302      1.00000
      8       4.0357     -0.00000
      9       4.2695     -0.00000
     10       7.0506     -0.00000
     11       7.5308     -0.00000
     12       9.7497      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4654      1.00000
      2      -4.0647      1.00000
      3      -2.1458      1.00000
      4      -2.1249      1.00000
      5      -0.7364      1.00000
      6       0.8934      1.00000
      7       1.6302      1.00000
      8       4.0357     -0.00000
      9       4.2695     -0.00000
     10       7.0506     -0.00000
     11       7.5308     -0.00000
     12       9.7497      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -8.9112      1.00000
      3      -6.9337      1.00000
      4      -4.0489      1.00000
      5      -0.7863      1.00000
      6       3.1141     -0.00091
      7       5.4513     -0.00000
      8       7.3966     -0.00000
      9       7.5524     -0.00000
     10       9.2692      0.00000
     11       9.2846      0.00000
     12      10.2600      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -8.9112      1.00000
      3      -6.9337      1.00000
      4      -4.0489      1.00000
      5      -0.7863      1.00000
      6       3.1141     -0.00091
      7       5.4513     -0.00000
      8       7.3966     -0.00000
      9       7.5524     -0.00000
     10       9.2692      0.00000
     11       9.2846      0.00000
     12      10.2583      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -8.9112      1.00000
      3      -6.9337      1.00000
      4      -4.0489      1.00000
      5      -0.7863      1.00000
      6       3.1141     -0.00091
      7       5.4513     -0.00000
      8       7.3966     -0.00000
      9       7.5524     -0.00000
     10       9.2692      0.00000
     11       9.2846      0.00000
     12      10.2600      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5327      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5327      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5327      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5327      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5327      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5327      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5823      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5823      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5823      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5823      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5823      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5823      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6283      1.00000
      2      -3.5833      1.00000
      3      -2.2568      1.00000
      4      -2.2124      1.00000
      5      -0.5765      1.00000
      6       0.3024      1.00000
      7       2.6564      0.28383
      8       3.0004     -0.00831
      9       5.3561     -0.00000
     10       5.9411     -0.00000
     11       6.3295     -0.00000
     12       7.5679     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6283      1.00000
      2      -3.5833      1.00000
      3      -2.2568      1.00000
      4      -2.2124      1.00000
      5      -0.5765      1.00000
      6       0.3024      1.00000
      7       2.6564      0.28383
      8       3.0004     -0.00831
      9       5.3561     -0.00000
     10       5.9411     -0.00000
     11       6.3295     -0.00000
     12       7.5679     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6283      1.00000
      2      -3.5833      1.00000
      3      -2.2568      1.00000
      4      -2.2124      1.00000
      5      -0.5765      1.00000
      6       0.3024      1.00000
      7       2.6564      0.28383
      8       3.0004     -0.00831
      9       5.3561     -0.00000
     10       5.9411     -0.00000
     11       6.3295     -0.00000
     12       7.5679     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9548      1.00000
      2      -5.5555      1.00000
      3      -3.5691      1.00000
      4      -0.7055      1.00000
      5       2.1189      1.00166
      6       3.0138     -0.00657
      7       3.3491     -0.00000
      8       4.4169     -0.00000
      9       4.4506     -0.00000
     10       5.8886     -0.00000
     11       6.5849     -0.00000
     12       6.7268     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9548      1.00000
      2      -5.5555      1.00000
      3      -3.5691      1.00000
      4      -0.7055      1.00000
      5       2.1189      1.00166
      6       3.0138     -0.00657
      7       3.3491     -0.00000
      8       4.4169     -0.00000
      9       4.4506     -0.00000
     10       5.8886     -0.00000
     11       6.5849     -0.00000
     12       6.7268     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9548      1.00000
      2      -5.5555      1.00000
      3      -3.5691      1.00000
      4      -0.7055      1.00000
      5       2.1189      1.00166
      6       3.0138     -0.00657
      7       3.3491     -0.00000
      8       4.4169     -0.00000
      9       4.4506     -0.00000
     10       5.8886     -0.00000
     11       6.5849     -0.00000
     12       6.7268     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50843
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9601     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50844
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9601     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50843
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9601     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50843
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9601     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50843
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9601     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50844
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9601     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4658      1.00000
      2      -1.3596      1.00000
      3      -1.3589      1.00000
      4      -0.1140      1.00000
      5      -0.0848      1.00000
      6      -0.0265      1.00000
      7       1.6251      1.00000
      8       1.6320      1.00000
      9       3.1200     -0.00078
     10       4.9062     -0.00000
     11       5.2820     -0.00000
     12       5.3049     -0.00000
 Fermi energy:         2.6031300057

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4024      1.00000
      2     -10.0272      1.00000
      3      -8.0583      1.00000
      4      -5.1992      1.00000
      5      -1.9165      1.00000
      6       2.0276      1.00018
      7       4.5204     -0.00000
      8       6.5182     -0.00000
      9       6.7276     -0.00000
     10      10.8437      0.00000
     11      10.8794      0.00000
     12      15.5162      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0324      1.00000
      2      -9.6553      1.00000
      3      -7.6834      1.00000
      4      -4.8147      1.00000
      5      -1.5378      1.00000
      6       2.4036      1.02500
      7       4.8376     -0.00000
      8       6.8260     -0.00000
      9       7.0270     -0.00000
     10      10.9118      0.00000
     11      11.1383      0.00000
     12      11.5625      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0324      1.00000
      2      -9.6553      1.00000
      3      -7.6834      1.00000
      4      -4.8147      1.00000
      5      -1.5378      1.00000
      6       2.4036      1.02500
      7       4.8376     -0.00000
      8       6.8260     -0.00000
      9       7.0270     -0.00000
     10      10.9118      0.00000
     11      11.1383      0.00000
     12      11.5625      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0324      1.00000
      2      -9.6553      1.00000
      3      -7.6834      1.00000
      4      -4.8147      1.00000
      5      -1.5378      1.00000
      6       2.4036      1.02500
      7       4.8376     -0.00000
      8       6.8260     -0.00000
      9       7.0270     -0.00000
     10      10.9118      0.00000
     11      11.1383      0.00000
     12      11.5625      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -8.5389      1.00000
      3      -6.5587      1.00000
      4      -3.6672      1.00000
      5      -0.4146      1.00000
      6       3.4361     -0.00000
      7       5.6822     -0.00000
      8       6.6096     -0.00000
      9       7.7289     -0.00000
     10       7.8800     -0.00000
     11       8.1180      0.00000
     12       9.5502      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -8.5389      1.00000
      3      -6.5587      1.00000
      4      -3.6672      1.00000
      5      -0.4146      1.00000
      6       3.4361     -0.00000
      7       5.6822     -0.00000
      8       6.6096     -0.00000
      9       7.7289     -0.00000
     10       7.8800     -0.00000
     11       8.1180      0.00000
     12       9.5502      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9220      1.00000
      2      -8.5389      1.00000
      3      -6.5587      1.00000
      4      -3.6672      1.00000
      5      -0.4146      1.00000
      6       3.4361     -0.00000
      7       5.6822     -0.00000
      8       6.6096     -0.00000
      9       7.7289     -0.00000
     10       7.8800     -0.00000
     11       8.1180      0.00000
     12       9.5502      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0686      1.00000
      2      -6.6748      1.00000
      3      -4.6854      1.00000
      4      -1.7920      1.00000
      5       1.2083      1.00000
      6       2.1557      1.00351
      7       3.4562     -0.00000
      8       5.2168     -0.00000
      9       5.3983     -0.00000
     10       7.3973     -0.00000
     11       7.8890     -0.00000
     12      10.1561      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0686      1.00000
      2      -6.6748      1.00000
      3      -4.6854      1.00000
      4      -1.7920      1.00000
      5       1.2083      1.00000
      6       2.1557      1.00351
      7       3.4562     -0.00000
      8       5.2168     -0.00000
      9       5.3983     -0.00000
     10       7.3973     -0.00000
     11       7.8890     -0.00000
     12      10.1666      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0686      1.00000
      2      -6.6748      1.00000
      3      -4.6854      1.00000
      4      -1.7920      1.00000
      5       1.2083      1.00000
      6       2.1557      1.00351
      7       3.4562     -0.00000
      8       5.2168     -0.00000
      9       5.3983     -0.00000
     10       7.3973     -0.00000
     11       7.8890     -0.00000
     12      10.3047      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4655      1.00000
      2      -4.0648      1.00000
      3      -2.1458      1.00000
      4      -2.1249      1.00000
      5      -0.7364      1.00000
      6       0.8934      1.00000
      7       1.6302      1.00000
      8       4.0356     -0.00000
      9       4.2695     -0.00000
     10       7.0506     -0.00000
     11       7.5308     -0.00000
     12       9.7497      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4655      1.00000
      2      -4.0648      1.00000
      3      -2.1458      1.00000
      4      -2.1249      1.00000
      5      -0.7364      1.00000
      6       0.8934      1.00000
      7       1.6302      1.00000
      8       4.0356     -0.00000
      9       4.2695     -0.00000
     10       7.0506     -0.00000
     11       7.5308     -0.00000
     12       9.7497      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.4655      1.00000
      2      -4.0648      1.00000
      3      -2.1458      1.00000
      4      -2.1249      1.00000
      5      -0.7364      1.00000
      6       0.8934      1.00000
      7       1.6302      1.00000
      8       4.0356     -0.00000
      9       4.2695     -0.00000
     10       7.0506     -0.00000
     11       7.5308     -0.00000
     12       9.7497      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -8.9112      1.00000
      3      -6.9337      1.00000
      4      -4.0489      1.00000
      5      -0.7863      1.00000
      6       3.1141     -0.00091
      7       5.4513     -0.00000
      8       7.3966     -0.00000
      9       7.5524     -0.00000
     10       9.2692      0.00000
     11       9.2846      0.00000
     12      10.2581      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -8.9112      1.00000
      3      -6.9337      1.00000
      4      -4.0489      1.00000
      5      -0.7863      1.00000
      6       3.1141     -0.00091
      7       5.4513     -0.00000
      8       7.3966     -0.00000
      9       7.5524     -0.00000
     10       9.2692      0.00000
     11       9.2846      0.00000
     12      10.2570      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.2923      1.00000
      2      -8.9112      1.00000
      3      -6.9337      1.00000
      4      -4.0489      1.00000
      5      -0.7863      1.00000
      6       3.1141     -0.00091
      7       5.4513     -0.00000
      8       7.3966     -0.00000
      9       7.5524     -0.00000
     10       9.2692      0.00000
     11       9.2846      0.00000
     12      10.2639      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5328      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5328      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5328      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5328      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5328      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8106      1.00000
      2      -7.4212      1.00000
      3      -5.4347      1.00000
      4      -2.5328      1.00000
      5       0.6743      1.00000
      6       4.0117     -0.00000
      7       4.9019     -0.00000
      8       5.8881     -0.00000
      9       6.7016     -0.00000
     10       7.4771     -0.00000
     11       7.6151     -0.00000
     12       8.7631      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5824      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5824      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5824      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.5824      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.5824      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.5824      1.00000
      2      -5.1819      1.00000
      3      -3.1989      1.00000
      4      -0.4975      1.00000
      5       0.2078      1.00000
      6       1.6371      1.00000
      7       3.0267     -0.00534
      8       3.5876     -0.00000
      9       5.8331     -0.00000
     10       6.4413     -0.00000
     11       6.9428     -0.00000
     12       8.0503     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6283      1.00000
      2      -3.5833      1.00000
      3      -2.2568      1.00000
      4      -2.2124      1.00000
      5      -0.5765      1.00000
      6       0.3024      1.00000
      7       2.6564      0.28392
      8       3.0004     -0.00831
      9       5.3561     -0.00000
     10       5.9411     -0.00000
     11       6.3295     -0.00000
     12       7.5679     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6283      1.00000
      2      -3.5833      1.00000
      3      -2.2568      1.00000
      4      -2.2124      1.00000
      5      -0.5765      1.00000
      6       0.3024      1.00000
      7       2.6564      0.28392
      8       3.0004     -0.00831
      9       5.3561     -0.00000
     10       5.9411     -0.00000
     11       6.3295     -0.00000
     12       7.5679     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6283      1.00000
      2      -3.5833      1.00000
      3      -2.2568      1.00000
      4      -2.2124      1.00000
      5      -0.5765      1.00000
      6       0.3024      1.00000
      7       2.6564      0.28392
      8       3.0004     -0.00831
      9       5.3561     -0.00000
     10       5.9411     -0.00000
     11       6.3295     -0.00000
     12       7.5679     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9548      1.00000
      2      -5.5555      1.00000
      3      -3.5691      1.00000
      4      -0.7055      1.00000
      5       2.1189      1.00166
      6       3.0138     -0.00657
      7       3.3491     -0.00000
      8       4.4169     -0.00000
      9       4.4506     -0.00000
     10       5.8886     -0.00000
     11       6.5849     -0.00000
     12       6.7268     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9548      1.00000
      2      -5.5555      1.00000
      3      -3.5691      1.00000
      4      -0.7055      1.00000
      5       2.1189      1.00166
      6       3.0138     -0.00657
      7       3.3491     -0.00000
      8       4.4169     -0.00000
      9       4.4506     -0.00000
     10       5.8886     -0.00000
     11       6.5849     -0.00000
     12       6.7268     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9548      1.00000
      2      -5.5555      1.00000
      3      -3.5691      1.00000
      4      -0.7055      1.00000
      5       2.1189      1.00166
      6       3.0138     -0.00657
      7       3.3491     -0.00000
      8       4.4169     -0.00000
      9       4.4506     -0.00000
     10       5.8886     -0.00000
     11       6.5849     -0.00000
     12       6.7268     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50850
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9600     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50851
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9600     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50850
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9600     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50850
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9600     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50851
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9600     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3502      1.00000
      2      -2.9503      1.00000
      3      -1.0561      1.00000
      4      -1.0335      1.00000
      5       0.3465      1.00000
      6       1.7476      1.00000
      7       2.2431      1.01453
      8       2.6003      0.50851
      9       3.8947     -0.00000
     10       5.1542     -0.00000
     11       5.4009     -0.00000
     12       5.9600     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4658      1.00000
      2      -1.3596      1.00000
      3      -1.3589      1.00000
      4      -0.1140      1.00000
      5      -0.0848      1.00000
      6      -0.0265      1.00000
      7       1.6251      1.00000
      8       1.6320      1.00000
      9       3.1200     -0.00078
     10       4.9062     -0.00000
     11       5.2820     -0.00000
     12       5.3049     -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  15.775  -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  15.775
 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  -0.012   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  15.775  -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  15.775
 total augmentation occupancy for first ion, spin component:           1
115.465 -61.676  -0.000   0.031   0.000   0.000  -0.041   0.000
-61.676  32.945   0.000  -0.025  -0.000  -0.000   0.023  -0.000
 -0.000   0.000   2.129   0.000  -0.000  -0.330  -0.000   0.000
  0.031  -0.025   0.000   1.681  -0.000  -0.000  -0.258   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  -0.258   0.000   0.000   0.040  -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
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -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     80.3613: real time     80.9229
    FORNL :  cpu time      0.3289: real time      0.3332
    FORCOR:  cpu time      1.8811: real time      1.8914
    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
 -----------------------------------------------------------------------------------------------
   0.443E-06 -.791E-06 0.157E+03   0.413E-13 0.248E-13 -.156E+03   -.775E-06 0.849E-06 -.142E+01
   0.553E-06 -.174E-05 0.530E+02   -.148E-12 -.843E-13 -.528E+02   -.526E-06 0.187E-05 -.122E+00
   -.190E-05 -.225E-09 -.538E+02   0.152E-12 0.944E-13 0.535E+02   0.185E-05 -.461E-07 0.287E+00
   0.632E-06 -.944E-06 -.156E+03   -.444E-13 -.300E-13 0.155E+03   -.289E-06 0.954E-06 0.127E+01
 -----------------------------------------------------------------------------------------------
   -.150E-05 -.435E-05 -.624E-02   0.721E-15 0.484E-14 -.284E-13   0.258E-06 0.363E-05 0.160E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000001     -0.022009
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.076154
      2.85746      1.64976      4.61380        -0.000000     -0.000000     -0.018923
      0.00000      0.00000      6.97499         0.000000     -0.000000     -0.035223
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.011433


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88409881 eV

  energy  without entropy=      -10.87797188  energy(sigma->0) =      -10.88205650
 
 d Force = 0.4563949E-03[ 0.409E-03, 0.504E-03]  d Energy = 0.5044698E-03-0.481E-04
 d Force =-0.1656358E+01[-0.166E+01,-0.165E+01]  d Ewald  =-0.1656358E+01 0.915E-07


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


    POTLOK:  cpu time      1.8794: real time      1.8898


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.771E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.7468
 eigenvalue spectrum of G is 19.7468


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


    WAVPRE:  cpu time      0.0054: real time      0.0712
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0301: real time      0.0303
    POTLOK:  cpu time      1.8798: real time      1.8903
    EDDIAG:  cpu time     98.0040: real time     98.7778
    CHARGE:  cpu time      0.1323: real time      0.1334
 writing wavefunctions
     LOOP+:  cpu time   1482.7550: real time   1494.7214


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


    POTLOK:  cpu time      0.6473: real time      0.6524
    SETDIJ:  cpu time      1.2188: real time      1.2244
    TRIAL :  cpu time     98.0281: real time     98.7839
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1330: real time      0.1346
    --------------------------------------------
      LOOP:  cpu time    100.0323: real time    100.8012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2415193E-01  (-0.1282645E-01)
 number of electron      12.0000000 magnetization      -0.0000177
 augmentation part       -0.0007236 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -519.92320046
  -exchange      EXHF   =        26.55292519
  -V(xc)+E(xc)   XCENC  =       -66.86709865
  PAW double counting   =     79993.11516040   -79912.35233578
  entropy T*S    EENTRO =        -0.00633571
  eigenvalues    EBANDS =       -36.68646422
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85994051 eV

  energy without entropy =      -10.85360480  energy(sigma->0) =      -10.85782861
  exchange ACFDT corr.  =        -0.00751172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6485
    SETDIJ:  cpu time      1.2198: real time      1.2251
    TRIAL :  cpu time     98.3224: real time     99.0768
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1329: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time    100.3209: real time    101.0867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9861813E-02  (-0.8807596E-02)
 number of electron      12.0000000 magnetization      -0.0000177
 augmentation part       -0.0006522 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.14696563
  -exchange      EXHF   =        26.56249295
  -V(xc)+E(xc)   XCENC  =       -66.86394074
  PAW double counting   =     80003.66431591   -79922.90171232
  entropy T*S    EENTRO =        -0.00634528
  eigenvalues    EBANDS =       -35.48508481
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86980232 eV

  energy without entropy =      -10.86345705  energy(sigma->0) =      -10.86768723
  exchange ACFDT corr.  =        -0.00745419  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6481
    SETDIJ:  cpu time      1.2271: real time      1.2324
    TRIAL :  cpu time     98.1049: real time     98.8615
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1327: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.1100: real time    100.8780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6542859E-02  (-0.4928101E-02)
 number of electron      12.0000000 magnetization      -0.0000178
 augmentation part       -0.0005683 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -522.01102175
  -exchange      EXHF   =        26.57072228
  -V(xc)+E(xc)   XCENC  =       -66.86120173
  PAW double counting   =     80022.25312463   -79941.49052589
  entropy T*S    EENTRO =        -0.00640012
  eigenvalues    EBANDS =       -34.63852546
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87634518 eV

  energy without entropy =      -10.86994506  energy(sigma->0) =      -10.87421181
  exchange ACFDT corr.  =        -0.00743395  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6485
    SETDIJ:  cpu time      1.2304: real time      1.2355
    TRIAL :  cpu time     97.9070: real time     98.6579
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.9159: real time    100.6782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3772119E-02  (-0.2959521E-02)
 number of electron      12.0000000 magnetization      -0.0000180
 augmentation part       -0.0004858 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -522.04174400
  -exchange      EXHF   =        26.57353474
  -V(xc)+E(xc)   XCENC  =       -66.86027593
  PAW double counting   =     80042.71310146   -79961.95030037
  entropy T*S    EENTRO =        -0.00646136
  eigenvalues    EBANDS =       -34.61546110
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88011730 eV

  energy without entropy =      -10.87365594  energy(sigma->0) =      -10.87796352
  exchange ACFDT corr.  =        -0.00744460  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6484
    SETDIJ:  cpu time      1.2184: real time      1.2239
    TRIAL :  cpu time     98.2497: real time     99.0047
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    100.2466: real time    101.0129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2258428E-02  (-0.1571268E-02)
 number of electron      12.0000000 magnetization      -0.0000182
 augmentation part       -0.0004153 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.66051377
  -exchange      EXHF   =        26.57264996
  -V(xc)+E(xc)   XCENC  =       -66.86060530
  PAW double counting   =     80067.75750078   -79986.99437745
  entropy T*S    EENTRO =        -0.00649528
  eigenvalues    EBANDS =       -34.99799661
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88237573 eV

  energy without entropy =      -10.87588045  energy(sigma->0) =      -10.88021064
  exchange ACFDT corr.  =        -0.00748720  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6479
    SETDIJ:  cpu time      1.2190: real time      1.2243
    TRIAL :  cpu time     98.2577: real time     99.0128
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1329: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time    100.2548: real time    101.0212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1186089E-02  (-0.9200820E-03)
 number of electron      12.0000000 magnetization      -0.0000183
 augmentation part       -0.0003605 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.40623292
  -exchange      EXHF   =        26.57124324
  -V(xc)+E(xc)   XCENC  =       -66.86110421
  PAW double counting   =     80099.92930860   -80019.16590957
  entropy T*S    EENTRO =        -0.00650469
  eigenvalues    EBANDS =       -35.25179970
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88356182 eV

  energy without entropy =      -10.87705712  energy(sigma->0) =      -10.88139359
  exchange ACFDT corr.  =        -0.00752216  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6478
    SETDIJ:  cpu time      1.2271: real time      1.2326
    TRIAL :  cpu time     98.0375: real time     98.7961
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1326: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time    100.0422: real time    100.8126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7179412E-03  (-0.5221500E-03)
 number of electron      12.0000000 magnetization      -0.0000184
 augmentation part       -0.0003212 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.41957596
  -exchange      EXHF   =        26.57073730
  -V(xc)+E(xc)   XCENC  =       -66.86129916
  PAW double counting   =     80138.38614725   -80057.62263958
  entropy T*S    EENTRO =        -0.00651028
  eigenvalues    EBANDS =       -35.23857293
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88427976 eV

  energy without entropy =      -10.87776948  energy(sigma->0) =      -10.88210967
  exchange ACFDT corr.  =        -0.00752595  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6481
    SETDIJ:  cpu time      1.2294: real time      1.2348
    TRIAL :  cpu time     97.9098: real time     98.6632
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1325: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.9170: real time    100.6820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3982610E-03  (-0.2908665E-03)
 number of electron      12.0000000 magnetization      -0.0000185
 augmentation part       -0.0002934 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.53095523
  -exchange      EXHF   =        26.57086328
  -V(xc)+E(xc)   XCENC  =       -66.86128800
  PAW double counting   =     80178.10323774   -80097.33973212
  entropy T*S    EENTRO =        -0.00652518
  eigenvalues    EBANDS =       -35.12772142
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88467802 eV

  energy without entropy =      -10.87815284  energy(sigma->0) =      -10.88250296
  exchange ACFDT corr.  =        -0.00752772  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6480
    SETDIJ:  cpu time      1.2322: real time      1.2377
    TRIAL :  cpu time     98.4130: real time     99.1702
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1331: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time    100.4236: real time    101.1924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2366027E-03  (-0.1886429E-03)
 number of electron      12.0000000 magnetization      -0.0000187
 augmentation part       -0.0002708 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.57997078
  -exchange      EXHF   =        26.57103626
  -V(xc)+E(xc)   XCENC  =       -66.86126394
  PAW double counting   =     80215.07704861   -80134.31363464
  entropy T*S    EENTRO =        -0.00654741
  eigenvalues    EBANDS =       -35.07903298
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88491462 eV

  energy without entropy =      -10.87836721  energy(sigma->0) =      -10.88273215
  exchange ACFDT corr.  =        -0.00753875  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6477
    SETDIJ:  cpu time      1.2332: real time      1.2385
    TRIAL :  cpu time     97.9594: real time     98.7117
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.9701: real time    100.7337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554188E-03  (-0.1113376E-03)
 number of electron      12.0000000 magnetization      -0.0000189
 augmentation part       -0.0002498 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.55051686
  -exchange      EXHF   =        26.57103542
  -V(xc)+E(xc)   XCENC  =       -66.86128929
  PAW double counting   =     80250.28184357   -80169.51846342
  entropy T*S    EENTRO =        -0.00656907
  eigenvalues    EBANDS =       -35.10856007
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88507004 eV

  energy without entropy =      -10.87850097  energy(sigma->0) =      -10.88288035
  exchange ACFDT corr.  =        -0.00755644  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6477
    SETDIJ:  cpu time      1.2343: real time      1.2398
    TRIAL :  cpu time     98.4409: real time     99.1993
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1323: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time    100.4523: real time    101.2223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8827557E-04  (-0.5630170E-04)
 number of electron      12.0000000 magnetization      -0.0000191
 augmentation part       -0.0002306 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.50949096
  -exchange      EXHF   =        26.57101647
  -V(xc)+E(xc)   XCENC  =       -66.86130668
  PAW double counting   =     80285.98321708   -80205.21995118
  entropy T*S    EENTRO =        -0.00658564
  eigenvalues    EBANDS =       -35.14950199
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88515832 eV

  energy without entropy =      -10.87857268  energy(sigma->0) =      -10.88296310
  exchange ACFDT corr.  =        -0.00757379  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6475
    SETDIJ:  cpu time      1.2287: real time      1.2340
    TRIAL :  cpu time     98.3594: real time     99.1170
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1327: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time    100.3658: real time    101.1350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4536925E-04  (-0.3208046E-04)
 number of electron      12.0000000 magnetization      -0.0000193
 augmentation part       -0.0002139 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.50448420
  -exchange      EXHF   =        26.57112732
  -V(xc)+E(xc)   XCENC  =       -66.86127086
  PAW double counting   =     80321.10498823   -80240.34174751
  entropy T*S    EENTRO =        -0.00659747
  eigenvalues    EBANDS =       -35.15465905
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88520369 eV

  energy without entropy =      -10.87860622  energy(sigma->0) =      -10.88300453
  exchange ACFDT corr.  =        -0.00758722  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6478
    SETDIJ:  cpu time      1.2334: real time      1.2388
    TRIAL :  cpu time     97.8577: real time     98.6103
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1326: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     99.8688: real time    100.6328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2573230E-04  (-0.1693688E-04)
 number of electron      12.0000000 magnetization      -0.0000195
 augmentation part       -0.0002008 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.52718107
  -exchange      EXHF   =        26.57129716
  -V(xc)+E(xc)   XCENC  =       -66.86121044
  PAW double counting   =     80353.77897368   -80273.01576083
  entropy T*S    EENTRO =        -0.00660707
  eigenvalues    EBANDS =       -35.13217847
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88522942 eV

  energy without entropy =      -10.87862235  energy(sigma->0) =      -10.88302706
  exchange ACFDT corr.  =        -0.00759710  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6482
    SETDIJ:  cpu time      1.2362: real time      1.2418
    TRIAL :  cpu time     97.9182: real time     98.6677
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1328: real time      0.1339
    --------------------------------------------
      LOOP:  cpu time     99.9329: real time    100.6941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1343127E-04  (-0.9224305E-05)
 number of electron      12.0000000 magnetization      -0.0000196
 augmentation part       -0.0001914 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.54716796
  -exchange      EXHF   =        26.57140129
  -V(xc)+E(xc)   XCENC  =       -66.86117171
  PAW double counting   =     80381.66902941   -80300.90580893
  entropy T*S    EENTRO =        -0.00661633
  eigenvalues    EBANDS =       -35.11234591
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88524285 eV

  energy without entropy =      -10.87862652  energy(sigma->0) =      -10.88303741
  exchange ACFDT corr.  =        -0.00760544  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6482
    SETDIJ:  cpu time      1.2357: real time      1.2410
    TRIAL :  cpu time     97.8474: real time     98.6016
    CORREC:  cpu time      0.0017: real time      0.0017
    EDDIAG:  cpu time     98.1767: real time     98.9482
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time    198.0377: real time    199.5749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7556184E-05  (-0.5678031E-05)
 number of electron      12.0000000 magnetization      -0.0000198
 augmentation part       -0.0001854 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.39799487
  -Hartree energ DENC   =      -521.54873893
  -exchange      EXHF   =        26.57136848
  -V(xc)+E(xc)   XCENC  =       -66.86116887
  PAW double counting   =     80403.75853588   -80322.99530577
  entropy T*S    EENTRO =        -0.00662541
  eigenvalues    EBANDS =       -35.11078998
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88525041 eV

  energy without entropy =      -10.87862500  energy(sigma->0) =      -10.88304194
  exchange ACFDT corr.  =        -0.00761368  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1165


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4763       2 -70.3681       3 -70.3727       4 -70.4811
 
 
 
 E-fermi :   2.6039     XC(G=0):  -4.7667     alpha+bet : -8.1680

 Fermi energy:         2.6039292042

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4403      1.00000
      2     -10.0423      1.00000
      3      -8.0673      1.00000
      4      -5.1683      1.00000
      5      -1.9045      1.00000
      6       2.0827      1.00066
      7       4.5353     -0.00000
      8       6.5238     -0.00000
      9       6.7453     -0.00000
     10      10.8625      0.00000
     11      10.8808      0.00000
     12      15.4512      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0704      1.00000
      2      -9.6705      1.00000
      3      -7.6926      1.00000
      4      -4.7839      1.00000
      5      -1.5264      1.00000
      6       2.4562      0.97678
      7       4.8518     -0.00000
      8       6.8309     -0.00000
      9       7.0440     -0.00000
     10      10.9048      0.00000
     11      11.1421      0.00000
     12      11.5504      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0704      1.00000
      2      -9.6705      1.00000
      3      -7.6926      1.00000
      4      -4.7839      1.00000
      5      -1.5264      1.00000
      6       2.4562      0.97678
      7       4.8518     -0.00000
      8       6.8309     -0.00000
      9       7.0440     -0.00000
     10      10.9048      0.00000
     11      11.1421      0.00000
     12      11.5504      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0704      1.00000
      2      -9.6705      1.00000
      3      -7.6926      1.00000
      4      -4.7839      1.00000
      5      -1.5264      1.00000
      6       2.4562      0.97678
      7       4.8518     -0.00000
      8       6.8309     -0.00000
      9       7.0440     -0.00000
     10      10.9048      0.00000
     11      11.1421      0.00000
     12      11.5504      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -8.5545      1.00000
      3      -6.5686      1.00000
      4      -3.6369      1.00000
      5      -0.4047      1.00000
      6       3.4805     -0.00000
      7       5.6905     -0.00000
      8       6.5800     -0.00000
      9       7.7306     -0.00000
     10       7.8756     -0.00000
     11       8.1250      0.00000
     12       9.5418      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -8.5545      1.00000
      3      -6.5686      1.00000
      4      -3.6369      1.00000
      5      -0.4047      1.00000
      6       3.4805     -0.00000
      7       5.6905     -0.00000
      8       6.5800     -0.00000
      9       7.7306     -0.00000
     10       7.8756     -0.00000
     11       8.1250      0.00000
     12       9.5418      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -8.5545      1.00000
      3      -6.5686      1.00000
      4      -3.6369      1.00000
      5      -0.4047      1.00000
      6       3.4805     -0.00000
      7       5.6905     -0.00000
      8       6.5800     -0.00000
      9       7.7306     -0.00000
     10       7.8756     -0.00000
     11       8.1250      0.00000
     12       9.5418      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1080      1.00000
      2      -6.6911      1.00000
      3      -4.6966      1.00000
      4      -1.7625      1.00000
      5       1.2037      1.00000
      6       2.1297      1.00193
      7       3.4418     -0.00000
      8       5.2176     -0.00000
      9       5.4287     -0.00000
     10       7.4093     -0.00000
     11       7.9155     -0.00000
     12      10.1994      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1080      1.00000
      2      -6.6911      1.00000
      3      -4.6966      1.00000
      4      -1.7625      1.00000
      5       1.2037      1.00000
      6       2.1297      1.00193
      7       3.4418     -0.00000
      8       5.2176     -0.00000
      9       5.4287     -0.00000
     10       7.4093     -0.00000
     11       7.9155     -0.00000
     12      10.2340      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1080      1.00000
      2      -6.6911      1.00000
      3      -4.6966      1.00000
      4      -1.7625      1.00000
      5       1.2037      1.00000
      6       2.1297      1.00193
      7       3.4418     -0.00000
      8       5.2176     -0.00000
      9       5.4287     -0.00000
     10       7.4093     -0.00000
     11       7.9155     -0.00000
     12      10.2649      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5060      1.00000
      2      -4.0819      1.00000
      3      -2.1827      1.00000
      4      -2.1432      1.00000
      5      -0.7500      1.00000
      6       0.9089      1.00000
      7       1.6328      1.00000
      8       4.0441     -0.00000
      9       4.2993     -0.00000
     10       7.0645     -0.00000
     11       7.5669     -0.00000
     12       9.7095      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5060      1.00000
      2      -4.0819      1.00000
      3      -2.1827      1.00000
      4      -2.1432      1.00000
      5      -0.7500      1.00000
      6       0.9089      1.00000
      7       1.6328      1.00000
      8       4.0441     -0.00000
      9       4.2993     -0.00000
     10       7.0645     -0.00000
     11       7.5669     -0.00000
     12       9.7095      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5060      1.00000
      2      -4.0819      1.00000
      3      -2.1827      1.00000
      4      -2.1432      1.00000
      5      -0.7500      1.00000
      6       0.9089      1.00000
      7       1.6328      1.00000
      8       4.0441     -0.00000
      9       4.2993     -0.00000
     10       7.0645     -0.00000
     11       7.5669     -0.00000
     12       9.7095      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3306      1.00000
      2      -8.9267      1.00000
      3      -6.9434      1.00000
      4      -4.0184      1.00000
      5      -0.7759      1.00000
      6       3.1620     -0.00030
      7       5.4644     -0.00000
      8       7.3984     -0.00000
      9       7.5630     -0.00000
     10       9.2415      0.00000
     11       9.2478      0.00000
     12      10.2459      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3306      1.00000
      2      -8.9267      1.00000
      3      -6.9434      1.00000
      4      -4.0184      1.00000
      5      -0.7759      1.00000
      6       3.1620     -0.00030
      7       5.4644     -0.00000
      8       7.3984     -0.00000
      9       7.5630     -0.00000
     10       9.2415      0.00000
     11       9.2478      0.00000
     12      10.2453      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3306      1.00000
      2      -8.9267      1.00000
      3      -6.9434      1.00000
      4      -4.0184      1.00000
      5      -0.7759      1.00000
      6       3.1620     -0.00030
      7       5.4644     -0.00000
      8       7.3984     -0.00000
      9       7.5630     -0.00000
     10       9.2415      0.00000
     11       9.2478      0.00000
     12      10.2459      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8497      1.00000
      2      -7.4372      1.00000
      3      -5.4455      1.00000
      4      -2.5027      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5920     -0.00000
     12       8.7566      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8497      1.00000
      2      -7.4372      1.00000
      3      -5.4455      1.00000
      4      -2.5027      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5920     -0.00000
     12       8.7566      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8497      1.00000
      2      -7.4372      1.00000
      3      -5.4455      1.00000
      4      -2.5027      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5920     -0.00000
     12       8.7566      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8497      1.00000
      2      -7.4372      1.00000
      3      -5.4455      1.00000
      4      -2.5027      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5920     -0.00000
     12       8.7566      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8497      1.00000
      2      -7.4372      1.00000
      3      -5.4455      1.00000
      4      -2.5027      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5920     -0.00000
     12       8.7566      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8497      1.00000
      2      -7.4372      1.00000
      3      -5.4455      1.00000
      4      -2.5027      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5920     -0.00000
     12       8.7566      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6680      1.00000
      2      -3.6269      1.00000
      3      -2.2738      1.00000
      4      -2.2320      1.00000
      5      -0.5924      1.00000
      6       0.2948      1.00000
      7       2.6854      0.18884
      8       3.0280     -0.00553
      9       5.3499     -0.00000
     10       5.9528     -0.00000
     11       6.3036     -0.00000
     12       7.5554     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6680      1.00000
      2      -3.6269      1.00000
      3      -2.2738      1.00000
      4      -2.2320      1.00000
      5      -0.5924      1.00000
      6       0.2948      1.00000
      7       2.6854      0.18885
      8       3.0280     -0.00553
      9       5.3499     -0.00000
     10       5.9528     -0.00000
     11       6.3036     -0.00000
     12       7.5554     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6680      1.00000
      2      -3.6269      1.00000
      3      -2.2738      1.00000
      4      -2.2320      1.00000
      5      -0.5924      1.00000
      6       0.2948      1.00000
      7       2.6854      0.18884
      8       3.0280     -0.00553
      9       5.3499     -0.00000
     10       5.9528     -0.00000
     11       6.3036     -0.00000
     12       7.5554     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9951      1.00000
      2      -5.5725      1.00000
      3      -3.5815      1.00000
      4      -0.6779      1.00000
      5       2.1076      1.00121
      6       2.9733     -0.01315
      7       3.3264     -0.00000
      8       4.3994     -0.00000
      9       4.4350     -0.00000
     10       5.8784     -0.00000
     11       6.6265     -0.00000
     12       6.7194     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9951      1.00000
      2      -5.5725      1.00000
      3      -3.5815      1.00000
      4      -0.6779      1.00000
      5       2.1076      1.00121
      6       2.9733     -0.01315
      7       3.3264     -0.00000
      8       4.3994     -0.00000
      9       4.4350     -0.00000
     10       5.8784     -0.00000
     11       6.6265     -0.00000
     12       6.7194     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9951      1.00000
      2      -5.5725      1.00000
      3      -3.5815      1.00000
      4      -0.6779      1.00000
      5       2.1076      1.00121
      6       2.9733     -0.01315
      7       3.3264     -0.00000
      8       4.3994     -0.00000
      9       4.4350     -0.00000
     10       5.8784     -0.00000
     11       6.6265     -0.00000
     12       6.7194     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3923      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0690      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2231      1.01049
      8       2.5848      0.58622
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9619     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3923      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0690      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2231      1.01049
      8       2.5848      0.58622
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9619     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3923      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0690      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2231      1.01049
      8       2.5848      0.58621
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9619     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3923      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0690      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2231      1.01049
      8       2.5848      0.58621
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9619     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3923      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0690      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2231      1.01049
      8       2.5848      0.58621
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9619     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3923      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0690      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2231      1.01049
      8       2.5848      0.58622
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9619     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5062      1.00000
      2      -1.4056      1.00000
      3      -1.4054      1.00000
      4      -0.1280      1.00000
      5      -0.1149      1.00000
      6      -0.0464      1.00000
      7       1.6138      1.00000
      8       1.6152      1.00000
      9       3.1143     -0.00093
     10       4.9283     -0.00000
     11       5.3208     -0.00000
     12       5.3297     -0.00000
 Fermi energy:         2.6039292042

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4403      1.00000
      2     -10.0423      1.00000
      3      -8.0673      1.00000
      4      -5.1683      1.00000
      5      -1.9046      1.00000
      6       2.0827      1.00066
      7       4.5353     -0.00000
      8       6.5238     -0.00000
      9       6.7453     -0.00000
     10      10.8625      0.00000
     11      10.8808      0.00000
     12      15.4827      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0704      1.00000
      2      -9.6705      1.00000
      3      -7.6926      1.00000
      4      -4.7839      1.00000
      5      -1.5265      1.00000
      6       2.4562      0.97679
      7       4.8518     -0.00000
      8       6.8309     -0.00000
      9       7.0440     -0.00000
     10      10.9048      0.00000
     11      11.1421      0.00000
     12      11.5504      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0704      1.00000
      2      -9.6705      1.00000
      3      -7.6926      1.00000
      4      -4.7839      1.00000
      5      -1.5265      1.00000
      6       2.4562      0.97679
      7       4.8518     -0.00000
      8       6.8309     -0.00000
      9       7.0440     -0.00000
     10      10.9048      0.00000
     11      11.1421      0.00000
     12      11.5504      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0704      1.00000
      2      -9.6705      1.00000
      3      -7.6926      1.00000
      4      -4.7839      1.00000
      5      -1.5265      1.00000
      6       2.4562      0.97679
      7       4.8518     -0.00000
      8       6.8309     -0.00000
      9       7.0440     -0.00000
     10      10.9048      0.00000
     11      11.1421      0.00000
     12      11.5504      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -8.5545      1.00000
      3      -6.5687      1.00000
      4      -3.6369      1.00000
      5      -0.4047      1.00000
      6       3.4805     -0.00000
      7       5.6905     -0.00000
      8       6.5800     -0.00000
      9       7.7306     -0.00000
     10       7.8756     -0.00000
     11       8.1250      0.00000
     12       9.5418      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -8.5545      1.00000
      3      -6.5687      1.00000
      4      -3.6369      1.00000
      5      -0.4047      1.00000
      6       3.4805     -0.00000
      7       5.6905     -0.00000
      8       6.5800     -0.00000
      9       7.7306     -0.00000
     10       7.8756     -0.00000
     11       8.1250      0.00000
     12       9.5418      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9606      1.00000
      2      -8.5545      1.00000
      3      -6.5687      1.00000
      4      -3.6369      1.00000
      5      -0.4047      1.00000
      6       3.4805     -0.00000
      7       5.6905     -0.00000
      8       6.5800     -0.00000
      9       7.7306     -0.00000
     10       7.8756     -0.00000
     11       8.1250      0.00000
     12       9.5418      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1080      1.00000
      2      -6.6911      1.00000
      3      -4.6966      1.00000
      4      -1.7625      1.00000
      5       1.2037      1.00000
      6       2.1297      1.00193
      7       3.4418     -0.00000
      8       5.2176     -0.00000
      9       5.4287     -0.00000
     10       7.4093     -0.00000
     11       7.9155     -0.00000
     12       9.9832      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1080      1.00000
      2      -6.6911      1.00000
      3      -4.6966      1.00000
      4      -1.7625      1.00000
      5       1.2037      1.00000
      6       2.1297      1.00193
      7       3.4418     -0.00000
      8       5.2176     -0.00000
      9       5.4287     -0.00000
     10       7.4093     -0.00000
     11       7.9155     -0.00000
     12       9.9945      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1080      1.00000
      2      -6.6911      1.00000
      3      -4.6966      1.00000
      4      -1.7625      1.00000
      5       1.2037      1.00000
      6       2.1297      1.00193
      7       3.4418     -0.00000
      8       5.2176     -0.00000
      9       5.4287     -0.00000
     10       7.4093     -0.00000
     11       7.9155     -0.00000
     12      10.2219      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5060      1.00000
      2      -4.0819      1.00000
      3      -2.1827      1.00000
      4      -2.1432      1.00000
      5      -0.7500      1.00000
      6       0.9089      1.00000
      7       1.6328      1.00000
      8       4.0441     -0.00000
      9       4.2992     -0.00000
     10       7.0645     -0.00000
     11       7.5669     -0.00000
     12       9.7095      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5060      1.00000
      2      -4.0819      1.00000
      3      -2.1827      1.00000
      4      -2.1432      1.00000
      5      -0.7500      1.00000
      6       0.9089      1.00000
      7       1.6328      1.00000
      8       4.0441     -0.00000
      9       4.2992     -0.00000
     10       7.0645     -0.00000
     11       7.5669     -0.00000
     12       9.7095      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5060      1.00000
      2      -4.0819      1.00000
      3      -2.1827      1.00000
      4      -2.1432      1.00000
      5      -0.7500      1.00000
      6       0.9089      1.00000
      7       1.6328      1.00000
      8       4.0441     -0.00000
      9       4.2992     -0.00000
     10       7.0645     -0.00000
     11       7.5669     -0.00000
     12       9.7095      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3306      1.00000
      2      -8.9267      1.00000
      3      -6.9434      1.00000
      4      -4.0185      1.00000
      5      -0.7759      1.00000
      6       3.1620     -0.00030
      7       5.4644     -0.00000
      8       7.3984     -0.00000
      9       7.5630     -0.00000
     10       9.2415      0.00000
     11       9.2478      0.00000
     12      10.2453      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3306      1.00000
      2      -8.9267      1.00000
      3      -6.9434      1.00000
      4      -4.0185      1.00000
      5      -0.7759      1.00000
      6       3.1620     -0.00030
      7       5.4644     -0.00000
      8       7.3984     -0.00000
      9       7.5630     -0.00000
     10       9.2415      0.00000
     11       9.2478      0.00000
     12      10.2449      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3306      1.00000
      2      -8.9267      1.00000
      3      -6.9434      1.00000
      4      -4.0185      1.00000
      5      -0.7759      1.00000
      6       3.1620     -0.00030
      7       5.4644     -0.00000
      8       7.3984     -0.00000
      9       7.5630     -0.00000
     10       9.2415      0.00000
     11       9.2478      0.00000
     12      10.2477      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8498      1.00000
      2      -7.4373      1.00000
      3      -5.4455      1.00000
      4      -2.5028      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5919     -0.00000
     12       8.7566      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8498      1.00000
      2      -7.4373      1.00000
      3      -5.4455      1.00000
      4      -2.5028      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5919     -0.00000
     12       8.7566      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8498      1.00000
      2      -7.4373      1.00000
      3      -5.4455      1.00000
      4      -2.5028      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5919     -0.00000
     12       8.7566      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8498      1.00000
      2      -7.4373      1.00000
      3      -5.4455      1.00000
      4      -2.5028      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5919     -0.00000
     12       8.7566      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8498      1.00000
      2      -7.4373      1.00000
      3      -5.4455      1.00000
      4      -2.5028      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5919     -0.00000
     12       8.7566      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8498      1.00000
      2      -7.4373      1.00000
      3      -5.4455      1.00000
      4      -2.5028      1.00000
      5       0.6828      1.00000
      6       4.0075     -0.00000
      7       4.9056     -0.00000
      8       5.8767     -0.00000
      9       6.7085     -0.00000
     10       7.4555     -0.00000
     11       7.5919     -0.00000
     12       8.7566      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6227      1.00000
      2      -5.1989      1.00000
      3      -3.2115      1.00000
      4      -0.4872      1.00000
      5       0.1823      1.00000
      6       1.6245      1.00000
      7       3.0337     -0.00489
      8       3.5758     -0.00000
      9       5.8307     -0.00000
     10       6.4609     -0.00000
     11       6.9491     -0.00000
     12       8.0483     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6680      1.00000
      2      -3.6269      1.00000
      3      -2.2738      1.00000
      4      -2.2320      1.00000
      5      -0.5924      1.00000
      6       0.2948      1.00000
      7       2.6854      0.18893
      8       3.0279     -0.00553
      9       5.3499     -0.00000
     10       5.9528     -0.00000
     11       6.3035     -0.00000
     12       7.5554     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6680      1.00000
      2      -3.6269      1.00000
      3      -2.2738      1.00000
      4      -2.2320      1.00000
      5      -0.5924      1.00000
      6       0.2948      1.00000
      7       2.6854      0.18893
      8       3.0279     -0.00553
      9       5.3499     -0.00000
     10       5.9528     -0.00000
     11       6.3035     -0.00000
     12       7.5554     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6680      1.00000
      2      -3.6269      1.00000
      3      -2.2738      1.00000
      4      -2.2320      1.00000
      5      -0.5924      1.00000
      6       0.2948      1.00000
      7       2.6854      0.18893
      8       3.0279     -0.00553
      9       5.3499     -0.00000
     10       5.9528     -0.00000
     11       6.3035     -0.00000
     12       7.5554     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9951      1.00000
      2      -5.5725      1.00000
      3      -3.5815      1.00000
      4      -0.6779      1.00000
      5       2.1076      1.00121
      6       2.9733     -0.01315
      7       3.3263     -0.00000
      8       4.3994     -0.00000
      9       4.4350     -0.00000
     10       5.8784     -0.00000
     11       6.6264     -0.00000
     12       6.7194     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.9951      1.00000
      2      -5.5725      1.00000
      3      -3.5815      1.00000
      4      -0.6779      1.00000
      5       2.1076      1.00121
      6       2.9733     -0.01315
      7       3.3263     -0.00000
      8       4.3994     -0.00000
      9       4.4350     -0.00000
     10       5.8784     -0.00000
     11       6.6264     -0.00000
     12       6.7194     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -6.9951      1.00000
      2      -5.5725      1.00000
      3      -3.5815      1.00000
      4      -0.6779      1.00000
      5       2.1076      1.00121
      6       2.9733     -0.01315
      7       3.3263     -0.00000
      8       4.3994     -0.00000
      9       4.4350     -0.00000
     10       5.8784     -0.00000
     11       6.6264     -0.00000
     12       6.7194     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3924      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0691      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2230      1.01049
      8       2.5848      0.58630
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9618     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3924      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0691      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2230      1.01049
      8       2.5848      0.58631
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9618     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3924      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0691      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2230      1.01049
      8       2.5848      0.58631
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9618     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.3924      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0691      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2230      1.01049
      8       2.5848      0.58630
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9618     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.3924      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0691      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2230      1.01049
      8       2.5848      0.58631
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9618     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.3924      1.00000
      2      -2.9687      1.00000
      3      -1.0801      1.00000
      4      -1.0691      1.00000
      5       0.3314      1.00000
      6       1.7436      1.00000
      7       2.2230      1.01049
      8       2.5848      0.58630
      9       3.8886     -0.00000
     10       5.1618     -0.00000
     11       5.4157     -0.00000
     12       5.9618     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5062      1.00000
      2      -1.4056      1.00000
      3      -1.4054      1.00000
      4      -0.1280      1.00000
      5      -0.1150      1.00000
      6      -0.0464      1.00000
      7       1.6138      1.00000
      8       1.6152      1.00000
      9       3.1143     -0.00093
     10       4.9282     -0.00000
     11       5.3207     -0.00000
     12       5.3297     -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  15.775  -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  15.775
 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  23.560   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  15.775   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  15.775
 total augmentation occupancy for first ion, spin component:           1
115.425 -61.656  -0.000   0.063  -0.000   0.000  -0.046   0.000
-61.656  32.935   0.000  -0.042   0.000  -0.000   0.026  -0.000
 -0.000   0.000   2.132   0.000  -0.000  -0.330  -0.000   0.000
  0.063  -0.042   0.000   1.681  -0.000  -0.000  -0.258   0.000
 -0.000   0.000  -0.000  -0.000   2.132   0.000   0.000  -0.330
  0.000  -0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.046   0.026  -0.000  -0.258   0.000   0.000   0.040  -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
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0015: real time      0.0015
    FORHF :  cpu time     80.3493: real time     80.9040
    FORNL :  cpu time      0.3288: real time      0.3331
    FORCOR:  cpu time      1.8826: real time      1.8929
    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
 -----------------------------------------------------------------------------------------------
   -.411E-06 0.289E-06 0.158E+03   0.408E-13 0.246E-13 -.157E+03   -.938E-07 -.660E-07 -.146E+01
   0.171E-05 0.476E-05 0.538E+02   -.154E-12 -.831E-13 -.535E+02   -.153E-05 -.422E-05 -.269E+00
   -.682E-06 -.296E-05 -.541E+02   0.162E-12 0.907E-13 0.538E+02   0.125E-05 0.169E-05 0.340E+00
   -.299E-05 0.236E-05 -.158E+03   -.476E-13 -.274E-13 0.156E+03   0.273E-05 -.150E-05 0.141E+01
 -----------------------------------------------------------------------------------------------
   -.197E-05 0.497E-05 -.521E-02   0.720E-15 0.484E-14 0.000E+00   0.235E-05 -.410E-05 0.158E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.016261
      1.42873      0.82488      2.33311        -0.000000      0.000000      0.034494
      2.85746      1.64976      4.59627         0.000001     -0.000001     -0.010790
      0.00000      0.00000      6.94086         0.000000      0.000001     -0.007444
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.011512


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88525041 eV

  energy  without entropy=      -10.87862500  energy(sigma->0) =      -10.88304194
 
 d Force = 0.9886637E-03[ 0.443E-03, 0.153E-02]  d Energy = 0.1151597E-02-0.163E-03
 d Force =-0.6259199E+01[-0.628E+01,-0.624E+01]  d Ewald  =-0.6259204E+01 0.498E-05


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


    POTLOK:  cpu time      1.8776: real time      1.8877


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.829E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  26.9880
 eigenvalue spectrum of G is 26.9880


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


    WAVPRE:  cpu time      0.0054: real time      0.0552
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0299: real time      0.0301
    POTLOK:  cpu time      1.8770: real time      1.8878
    EDDIAG:  cpu time     97.8618: real time     98.6275
    CHARGE:  cpu time      0.1325: real time      0.1337
 writing wavefunctions
     LOOP+:  cpu time   1784.6509: real time   1798.7295


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


    POTLOK:  cpu time      0.6433: real time      0.6484
    SETDIJ:  cpu time      1.2186: real time      1.2241
    TRIAL :  cpu time     97.5780: real time     98.3205
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1334: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time     99.5784: real time    100.3335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3078420E-02  (-0.1636313E-02)
 number of electron      12.0000000 magnetization      -0.0000208
 augmentation part       -0.0002138 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.12575676
  -exchange      EXHF   =        26.58209269
  -V(xc)+E(xc)   XCENC  =       -66.85791824
  PAW double counting   =     80413.02154791   -80332.25954358
  entropy T*S    EENTRO =        -0.00669138
  eigenvalues    EBANDS =       -35.75676752
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88216443 eV

  energy without entropy =      -10.87547305  energy(sigma->0) =      -10.87993397
  exchange ACFDT corr.  =        -0.00768469  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6480
    SETDIJ:  cpu time      1.2241: real time      1.2296
    TRIAL :  cpu time     97.6766: real time     98.4265
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time     99.6790: real time    100.4409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244665E-02  (-0.1067355E-02)
 number of electron      12.0000000 magnetization      -0.0000208
 augmentation part       -0.0001989 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.59150445
  -exchange      EXHF   =        26.58568205
  -V(xc)+E(xc)   XCENC  =       -66.85674064
  PAW double counting   =     80427.42037637   -80346.65847006
  entropy T*S    EENTRO =        -0.00670198
  eigenvalues    EBANDS =       -35.29694128
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88340910 eV

  energy without entropy =      -10.87670712  energy(sigma->0) =      -10.88117510
  exchange ACFDT corr.  =        -0.00768793  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6484
    SETDIJ:  cpu time      1.2224: real time      1.2280
    TRIAL :  cpu time     97.8788: real time     98.6263
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1332: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     99.8804: real time    100.6392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7926272E-03  (-0.6109775E-03)
 number of electron      12.0000000 magnetization      -0.0000209
 augmentation part       -0.0001814 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.91959484
  -exchange      EXHF   =        26.58870387
  -V(xc)+E(xc)   XCENC  =       -66.85575334
  PAW double counting   =     80442.64606888   -80361.88421312
  entropy T*S    EENTRO =        -0.00673677
  eigenvalues    EBANDS =       -34.97359149
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88420172 eV

  energy without entropy =      -10.87746495  energy(sigma->0) =      -10.88195613
  exchange ACFDT corr.  =        -0.00770482  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6481
    SETDIJ:  cpu time      1.2311: real time      1.2365
    TRIAL :  cpu time     97.9390: real time     98.6913
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1329: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time     99.9482: real time    100.7124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4770298E-03  (-0.3806441E-03)
 number of electron      12.0000000 magnetization      -0.0000211
 augmentation part       -0.0001648 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.92827565
  -exchange      EXHF   =        26.58965888
  -V(xc)+E(xc)   XCENC  =       -66.85545530
  PAW double counting   =     80451.77097437   -80371.00903355
  entropy T*S    EENTRO =        -0.00677789
  eigenvalues    EBANDS =       -34.96669103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88467875 eV

  energy without entropy =      -10.87790086  energy(sigma->0) =      -10.88241946
  exchange ACFDT corr.  =        -0.00773114  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6480
    SETDIJ:  cpu time      1.2357: real time      1.2413
    TRIAL :  cpu time     97.8387: real time     98.5851
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1329: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     99.8528: real time    100.6106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953635E-03  (-0.2036899E-03)
 number of electron      12.0000000 magnetization      -0.0000212
 augmentation part       -0.0001515 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.77949940
  -exchange      EXHF   =        26.58928780
  -V(xc)+E(xc)   XCENC  =       -66.85560554
  PAW double counting   =     80456.90303096   -80376.14100573
  entropy T*S    EENTRO =        -0.00680828
  eigenvalues    EBANDS =       -35.11528460
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88497412 eV

  energy without entropy =      -10.87816584  energy(sigma->0) =      -10.88270469
  exchange ACFDT corr.  =        -0.00776288  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6476
    SETDIJ:  cpu time      1.2337: real time      1.2391
    TRIAL :  cpu time     98.0993: real time     98.8595
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time    100.1103: real time    100.8821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571645E-03  (-0.1248636E-03)
 number of electron      12.0000000 magnetization      -0.0000214
 augmentation part       -0.0001418 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.68162415
  -exchange      EXHF   =        26.58883985
  -V(xc)+E(xc)   XCENC  =       -66.85577046
  PAW double counting   =     80461.72934887   -80380.96722938
  entropy T*S    EENTRO =        -0.00682626
  eigenvalues    EBANDS =       -35.21276802
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88513128 eV

  energy without entropy =      -10.87830502  energy(sigma->0) =      -10.88285586
  exchange ACFDT corr.  =        -0.00778857  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6485
    SETDIJ:  cpu time      1.2363: real time      1.2416
    TRIAL :  cpu time     98.6185: real time     99.3892
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1332: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time    100.6337: real time    101.4158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020302E-03  (-0.7773809E-04)
 number of electron      12.0000000 magnetization      -0.0000215
 augmentation part       -0.0001348 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.69016192
  -exchange      EXHF   =        26.58879880
  -V(xc)+E(xc)   XCENC  =       -66.85579269
  PAW double counting   =     80467.83434331   -80387.07216038
  entropy T*S    EENTRO =        -0.00684005
  eigenvalues    EBANDS =       -35.20431445
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88523331 eV

  energy without entropy =      -10.87839326  energy(sigma->0) =      -10.88295329
  exchange ACFDT corr.  =        -0.00780829  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6479
    SETDIJ:  cpu time      1.2338: real time      1.2391
    TRIAL :  cpu time     98.0370: real time     98.8053
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1330: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time    100.0489: real time    100.8287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6140476E-04  (-0.4460262E-04)
 number of electron      12.0000000 magnetization      -0.0000216
 augmentation part       -0.0001300 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.73865982
  -exchange      EXHF   =        26.58896451
  -V(xc)+E(xc)   XCENC  =       -66.85574245
  PAW double counting   =     80474.19806518   -80393.43588362
  entropy T*S    EENTRO =        -0.00685639
  eigenvalues    EBANDS =       -35.15607877
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88529472 eV

  energy without entropy =      -10.87843833  energy(sigma->0) =      -10.88300925
  exchange ACFDT corr.  =        -0.00782539  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6485
    SETDIJ:  cpu time      1.2351: real time      1.2404
    TRIAL :  cpu time     98.4041: real time     99.1688
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1329: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time    100.4180: real time    101.1940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3767475E-04  (-0.3135091E-04)
 number of electron      12.0000000 magnetization      -0.0000217
 augmentation part       -0.0001260 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.76157106
  -exchange      EXHF   =        26.58907394
  -V(xc)+E(xc)   XCENC  =       -66.85571271
  PAW double counting   =     80479.28089882   -80398.51870798
  entropy T*S    EENTRO =        -0.00687561
  eigenvalues    EBANDS =       -35.13333731
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88533239 eV

  energy without entropy =      -10.87845678  energy(sigma->0) =      -10.88304052
  exchange ACFDT corr.  =        -0.00784366  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6477
    SETDIJ:  cpu time      1.2344: real time      1.2397
    TRIAL :  cpu time     98.1844: real time     98.9470
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1328: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time    100.1964: real time    100.9705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2712138E-04  (-0.2107972E-04)
 number of electron      12.0000000 magnetization      -0.0000218
 augmentation part       -0.0001223 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.74998135
  -exchange      EXHF   =        26.58906602
  -V(xc)+E(xc)   XCENC  =       -66.85572313
  PAW double counting   =     80483.57532836   -80402.81316318
  entropy T*S    EENTRO =        -0.00689455
  eigenvalues    EBANDS =       -35.14489092
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88535951 eV

  energy without entropy =      -10.87846496  energy(sigma->0) =      -10.88306133
  exchange ACFDT corr.  =        -0.00786356  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6486
    SETDIJ:  cpu time      1.2356: real time      1.2412
    TRIAL :  cpu time     98.3594: real time     99.1232
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1325: real time      0.1336
    --------------------------------------------
      LOOP:  cpu time    100.3737: real time    101.1488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1787019E-04  (-0.1250427E-04)
 number of electron      12.0000000 magnetization      -0.0000220
 augmentation part       -0.0001187 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.73080948
  -exchange      EXHF   =        26.58904248
  -V(xc)+E(xc)   XCENC  =       -66.85573807
  PAW double counting   =     80488.04914024   -80407.28698469
  entropy T*S    EENTRO =        -0.00691076
  eigenvalues    EBANDS =       -35.16401360
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88537738 eV

  energy without entropy =      -10.87846662  energy(sigma->0) =      -10.88307380
  exchange ACFDT corr.  =        -0.00788273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6478
    SETDIJ:  cpu time      1.2348: real time      1.2405
    TRIAL :  cpu time     98.2113: real time     98.9789
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1331: real time      0.1346
    --------------------------------------------
      LOOP:  cpu time    100.2247: real time    101.0042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1080296E-04  (-0.8128140E-05)
 number of electron      12.0000000 magnetization      -0.0000222
 augmentation part       -0.0001150 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.72606303
  -exchange      EXHF   =        26.58909312
  -V(xc)+E(xc)   XCENC  =       -66.85572776
  PAW double counting   =     80493.42155195   -80412.65939160
  entropy T*S    EENTRO =        -0.00692410
  eigenvalues    EBANDS =       -35.16882041
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88538818 eV

  energy without entropy =      -10.87846409  energy(sigma->0) =      -10.88308015
  exchange ACFDT corr.  =        -0.00789984  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6480
    SETDIJ:  cpu time      1.2338: real time      1.2394
    TRIAL :  cpu time     98.2554: real time     99.0208
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     98.0882: real time     98.8755
    CHARGE:  cpu time      0.1324: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time    198.3556: real time    199.9197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7102441E-05  (-0.5214603E-05)
 number of electron      12.0000000 magnetization      -0.0000223
 augmentation part       -0.0001117 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.61144714
  -Hartree energ DENC   =      -523.73479792
  -exchange      EXHF   =        26.58929106
  -V(xc)+E(xc)   XCENC  =       -66.85569828
  PAW double counting   =     80499.69744738   -80418.93531928
  entropy T*S    EENTRO =        -0.00693566
  eigenvalues    EBANDS =       -35.16018193
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88539529 eV

  energy without entropy =      -10.87845963  energy(sigma->0) =      -10.88308340
  exchange ACFDT corr.  =        -0.00791476  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9438


 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 -70.3671       3 -70.3684       4 -70.4764
 
 
 
 E-fermi :   2.6076     XC(G=0):  -4.7642     alpha+bet : -8.1680

 Fermi energy:         2.6076135676

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4552      1.00000
      2     -10.0456      1.00000
      3      -8.0691      1.00000
      4      -5.1553      1.00000
      5      -1.8978      1.00000
      6       2.1089      1.00113
      7       4.5413     -0.00000
      8       6.5264     -0.00000
      9       6.7536     -0.00000
     10      10.8705      0.00000
     11      10.8823      0.00000
     12      15.4352      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0855      1.00000
      2      -9.6739      1.00000
      3      -7.6946      1.00000
      4      -4.7713      1.00000
      5      -1.5202      1.00000
      6       2.4806      0.93972
      7       4.8575     -0.00000
      8       6.8331     -0.00000
      9       7.0519     -0.00000
     10      10.9016      0.00000
     11      11.1448      0.00000
     12      11.5459      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0855      1.00000
      2      -9.6739      1.00000
      3      -7.6946      1.00000
      4      -4.7713      1.00000
      5      -1.5202      1.00000
      6       2.4806      0.93972
      7       4.8575     -0.00000
      8       6.8331     -0.00000
      9       7.0519     -0.00000
     10      10.9016      0.00000
     11      11.1448      0.00000
     12      11.5459      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0855      1.00000
      2      -9.6739      1.00000
      3      -7.6946      1.00000
      4      -4.7713      1.00000
      5      -1.5202      1.00000
      6       2.4806      0.93972
      7       4.8575     -0.00000
      8       6.8331     -0.00000
      9       7.0519     -0.00000
     10      10.9016      0.00000
     11      11.1448      0.00000
     12      11.5459      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9758      1.00000
      2      -8.5581      1.00000
      3      -6.5711      1.00000
      4      -3.6248      1.00000
      5      -0.3995      1.00000
      6       3.4999     -0.00000
      7       5.6936     -0.00000
      8       6.5683     -0.00000
      9       7.7319     -0.00000
     10       7.8749     -0.00000
     11       8.1287      0.00000
     12       9.5396      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9758      1.00000
      2      -8.5581      1.00000
      3      -6.5711      1.00000
      4      -3.6248      1.00000
      5      -0.3995      1.00000
      6       3.4999     -0.00000
      7       5.6936     -0.00000
      8       6.5683     -0.00000
      9       7.7319     -0.00000
     10       7.8749     -0.00000
     11       8.1287      0.00000
     12       9.5396      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9758      1.00000
      2      -8.5581      1.00000
      3      -6.5711      1.00000
      4      -3.6248      1.00000
      5      -0.3995      1.00000
      6       3.4999     -0.00000
      7       5.6936     -0.00000
      8       6.5683     -0.00000
      9       7.7319     -0.00000
     10       7.8749     -0.00000
     11       8.1287      0.00000
     12       9.5396      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.6950      1.00000
      3      -4.6997      1.00000
      4      -1.7514      1.00000
      5       1.2020      1.00000
      6       2.1201      1.00152
      7       3.4384     -0.00000
      8       5.2179     -0.00000
      9       5.4419     -0.00000
     10       7.4136     -0.00000
     11       7.9255     -0.00000
     12      10.0934      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.6950      1.00000
      3      -4.6997      1.00000
      4      -1.7514      1.00000
      5       1.2020      1.00000
      6       2.1201      1.00152
      7       3.4384     -0.00000
      8       5.2179     -0.00000
      9       5.4419     -0.00000
     10       7.4136     -0.00000
     11       7.9255     -0.00000
     12      10.1572      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.6950      1.00000
      3      -4.6997      1.00000
      4      -1.7514      1.00000
      5       1.2020      1.00000
      6       2.1201      1.00152
      7       3.4384     -0.00000
      8       5.2179     -0.00000
      9       5.4419     -0.00000
     10       7.4136     -0.00000
     11       7.9255     -0.00000
     12      10.2094      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5222      1.00000
      2      -4.0862      1.00000
      3      -2.1988      1.00000
      4      -2.1479      1.00000
      5      -0.7532      1.00000
      6       0.9151      1.00000
      7       1.6338      1.00000
      8       4.0478     -0.00000
      9       4.3102     -0.00000
     10       7.0701     -0.00000
     11       7.5809     -0.00000
     12       9.6934      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5222      1.00000
      2      -4.0862      1.00000
      3      -2.1988      1.00000
      4      -2.1479      1.00000
      5      -0.7532      1.00000
      6       0.9151      1.00000
      7       1.6338      1.00000
      8       4.0478     -0.00000
      9       4.3102     -0.00000
     10       7.0701     -0.00000
     11       7.5809     -0.00000
     12       9.6934      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5222      1.00000
      2      -4.0862      1.00000
      3      -2.1988      1.00000
      4      -2.1479      1.00000
      5      -0.7532      1.00000
      6       0.9151      1.00000
      7       1.6338      1.00000
      8       4.0478     -0.00000
      9       4.3102     -0.00000
     10       7.0701     -0.00000
     11       7.5809     -0.00000
     12       9.6934      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3458      1.00000
      2      -8.9302      1.00000
      3      -6.9458      1.00000
      4      -4.0062      1.00000
      5      -0.7704      1.00000
      6       3.1833     -0.00019
      7       5.4695     -0.00000
      8       7.3991     -0.00000
      9       7.5682     -0.00000
     10       9.2295      0.00000
     11       9.2338      0.00000
     12      10.2429      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3458      1.00000
      2      -8.9302      1.00000
      3      -6.9458      1.00000
      4      -4.0062      1.00000
      5      -0.7704      1.00000
      6       3.1833     -0.00019
      7       5.4695     -0.00000
      8       7.3991     -0.00000
      9       7.5682     -0.00000
     10       9.2295      0.00000
     11       9.2338      0.00000
     12      10.2427      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3458      1.00000
      2      -8.9302      1.00000
      3      -6.9458      1.00000
      4      -4.0062      1.00000
      5      -0.7704      1.00000
      6       3.1833     -0.00019
      7       5.4695     -0.00000
      8       7.3991     -0.00000
      9       7.5682     -0.00000
     10       9.2295      0.00000
     11       9.2338      0.00000
     12      10.2429      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6387      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00485
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9525     -0.00000
     12       8.0493     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6387      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00485
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9525     -0.00000
     12       8.0493     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6387      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00485
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9525     -0.00000
     12       8.0493     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6387      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00485
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9525     -0.00000
     12       8.0493     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6387      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00485
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9525     -0.00000
     12       8.0493     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6387      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00485
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9525     -0.00000
     12       8.0493     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6839      1.00000
      2      -3.6442      1.00000
      3      -2.2790      1.00000
      4      -2.2366      1.00000
      5      -0.5971      1.00000
      6       0.2924      1.00000
      7       2.6956      0.16589
      8       3.0381     -0.00480
      9       5.3474     -0.00000
     10       5.9579     -0.00000
     11       6.2939     -0.00000
     12       7.5527     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6839      1.00000
      2      -3.6442      1.00000
      3      -2.2790      1.00000
      4      -2.2366      1.00000
      5      -0.5971      1.00000
      6       0.2924      1.00000
      7       2.6956      0.16589
      8       3.0381     -0.00480
      9       5.3474     -0.00000
     10       5.9579     -0.00000
     11       6.2939     -0.00000
     12       7.5527     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6839      1.00000
      2      -3.6442      1.00000
      3      -2.2790      1.00000
      4      -2.2366      1.00000
      5      -0.5971      1.00000
      6       0.2924      1.00000
      7       2.6956      0.16588
      8       3.0381     -0.00480
      9       5.3474     -0.00000
     10       5.9579     -0.00000
     11       6.2939     -0.00000
     12       7.5527     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.0112      1.00000
      2      -5.5768      1.00000
      3      -3.5853      1.00000
      4      -0.6676      1.00000
      5       2.1031      1.00105
      6       2.9574     -0.01644
      7       3.3181     -0.00000
      8       4.3941     -0.00000
      9       4.4316     -0.00000
     10       5.8758     -0.00000
     11       6.6421     -0.00000
     12       6.7173     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0112      1.00000
      2      -5.5768      1.00000
      3      -3.5853      1.00000
      4      -0.6676      1.00000
      5       2.1031      1.00105
      6       2.9574     -0.01644
      7       3.3181     -0.00000
      8       4.3941     -0.00000
      9       4.4316     -0.00000
     10       5.8758     -0.00000
     11       6.6421     -0.00000
     12       6.7173     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.0112      1.00000
      2      -5.5768      1.00000
      3      -3.5853      1.00000
      4      -0.6676      1.00000
      5       2.1031      1.00105
      6       2.9574     -0.01644
      7       3.3181     -0.00000
      8       4.3941     -0.00000
      9       4.4316     -0.00000
     10       5.8758     -0.00000
     11       6.6421     -0.00000
     12       6.7173     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61898
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61898
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61897
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61898
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61897
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61899
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5225      1.00000
      2      -1.4239      1.00000
      3      -1.4237      1.00000
      4      -0.1308      1.00000
      5      -0.1242      1.00000
      6      -0.0531      1.00000
      7       1.6100      1.00000
      8       1.6112      1.00000
      9       3.1124     -0.00105
     10       4.9367     -0.00000
     11       5.3342     -0.00000
     12       5.3391     -0.00000
 Fermi energy:         2.6076135676

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4552      1.00000
      2     -10.0456      1.00000
      3      -8.0692      1.00000
      4      -5.1553      1.00000
      5      -1.8978      1.00000
      6       2.1089      1.00113
      7       4.5413     -0.00000
      8       6.5264     -0.00000
      9       6.7536     -0.00000
     10      10.8705      0.00000
     11      10.8823      0.00000
     12      15.4689      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0855      1.00000
      2      -9.6739      1.00000
      3      -7.6946      1.00000
      4      -4.7713      1.00000
      5      -1.5202      1.00000
      6       2.4806      0.93974
      7       4.8575     -0.00000
      8       6.8331     -0.00000
      9       7.0519     -0.00000
     10      10.9016      0.00000
     11      11.1448      0.00000
     12      11.5459      0.00000

 k-point     3 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0855      1.00000
      2      -9.6739      1.00000
      3      -7.6946      1.00000
      4      -4.7713      1.00000
      5      -1.5202      1.00000
      6       2.4806      0.93974
      7       4.8575     -0.00000
      8       6.8331     -0.00000
      9       7.0519     -0.00000
     10      10.9016      0.00000
     11      11.1448      0.00000
     12      11.5459      0.00000

 k-point     4 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -11.0855      1.00000
      2      -9.6739      1.00000
      3      -7.6946      1.00000
      4      -4.7713      1.00000
      5      -1.5202      1.00000
      6       2.4806      0.93974
      7       4.8575     -0.00000
      8       6.8331     -0.00000
      9       7.0519     -0.00000
     10      10.9016      0.00000
     11      11.1448      0.00000
     12      11.5459      0.00000

 k-point     5 :       0.2222   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9758      1.00000
      2      -8.5581      1.00000
      3      -6.5711      1.00000
      4      -3.6248      1.00000
      5      -0.3995      1.00000
      6       3.4999     -0.00000
      7       5.6936     -0.00000
      8       6.5683     -0.00000
      9       7.7319     -0.00000
     10       7.8749     -0.00000
     11       8.1287      0.00000
     12       9.5396      0.00000

 k-point     6 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9758      1.00000
      2      -8.5581      1.00000
      3      -6.5711      1.00000
      4      -3.6248      1.00000
      5      -0.3995      1.00000
      6       3.4999     -0.00000
      7       5.6936     -0.00000
      8       6.5683     -0.00000
      9       7.7319     -0.00000
     10       7.8749     -0.00000
     11       8.1287      0.00000
     12       9.5396      0.00000

 k-point     7 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1      -9.9758      1.00000
      2      -8.5581      1.00000
      3      -6.5711      1.00000
      4      -3.6248      1.00000
      5      -0.3995      1.00000
      6       3.4999     -0.00000
      7       5.6936     -0.00000
      8       6.5683     -0.00000
      9       7.7319     -0.00000
     10       7.8749     -0.00000
     11       8.1287      0.00000
     12       9.5396      0.00000

 k-point     8 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.6950      1.00000
      3      -4.6998      1.00000
      4      -1.7514      1.00000
      5       1.2020      1.00000
      6       2.1201      1.00152
      7       3.4384     -0.00000
      8       5.2179     -0.00000
      9       5.4419     -0.00000
     10       7.4136     -0.00000
     11       7.9254     -0.00000
     12       9.8164      0.00000

 k-point     9 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.6950      1.00000
      3      -4.6998      1.00000
      4      -1.7514      1.00000
      5       1.2020      1.00000
      6       2.1201      1.00152
      7       3.4384     -0.00000
      8       5.2179     -0.00000
      9       5.4419     -0.00000
     10       7.4136     -0.00000
     11       7.9254     -0.00000
     12       9.8266      0.00000

 k-point    10 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.6950      1.00000
      3      -4.6998      1.00000
      4      -1.7514      1.00000
      5       1.2020      1.00000
      6       2.1201      1.00152
      7       3.4384     -0.00000
      8       5.2179     -0.00000
      9       5.4419     -0.00000
     10       7.4136     -0.00000
     11       7.9254     -0.00000
     12      10.1320      0.00000

 k-point    11 :       0.4444   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5222      1.00000
      2      -4.0862      1.00000
      3      -2.1988      1.00000
      4      -2.1479      1.00000
      5      -0.7532      1.00000
      6       0.9150      1.00000
      7       1.6338      1.00000
      8       4.0478     -0.00000
      9       4.3101     -0.00000
     10       7.0701     -0.00000
     11       7.5809     -0.00000
     12       9.6933      0.00000

 k-point    12 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5222      1.00000
      2      -4.0862      1.00000
      3      -2.1988      1.00000
      4      -2.1479      1.00000
      5      -0.7532      1.00000
      6       0.9150      1.00000
      7       1.6338      1.00000
      8       4.0478     -0.00000
      9       4.3101     -0.00000
     10       7.0701     -0.00000
     11       7.5809     -0.00000
     12       9.6933      0.00000

 k-point    13 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1      -5.5222      1.00000
      2      -4.0862      1.00000
      3      -2.1988      1.00000
      4      -2.1479      1.00000
      5      -0.7532      1.00000
      6       0.9150      1.00000
      7       1.6338      1.00000
      8       4.0478     -0.00000
      9       4.3101     -0.00000
     10       7.0701     -0.00000
     11       7.5809     -0.00000
     12       9.6933      0.00000

 k-point    14 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3458      1.00000
      2      -8.9302      1.00000
      3      -6.9458      1.00000
      4      -4.0062      1.00000
      5      -0.7705      1.00000
      6       3.1833     -0.00019
      7       5.4695     -0.00000
      8       7.3991     -0.00000
      9       7.5682     -0.00000
     10       9.2295      0.00000
     11       9.2338      0.00000
     12      10.2427      0.00000

 k-point    15 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -10.3458      1.00000
      2      -8.9302      1.00000
      3      -6.9458      1.00000
      4      -4.0062      1.00000
      5      -0.7705      1.00000
      6       3.1833     -0.00019
      7       5.4695     -0.00000
      8       7.3991     -0.00000
      9       7.5682     -0.00000
     10       9.2295      0.00000
     11       9.2338      0.00000
     12      10.2427      0.00000

 k-point    16 :      -0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -10.3458      1.00000
      2      -8.9302      1.00000
      3      -6.9458      1.00000
      4      -4.0062      1.00000
      5      -0.7705      1.00000
      6       3.1833     -0.00019
      7       5.4695     -0.00000
      8       7.3991     -0.00000
      9       7.5682     -0.00000
     10       9.2295      0.00000
     11       9.2338      0.00000
     12      10.2440      0.00000

 k-point    17 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    19 :      -0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    20 :       0.2222   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    21 :      -0.1111   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    22 :      -0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -8.8653      1.00000
      2      -7.4411      1.00000
      3      -5.4484      1.00000
      4      -2.4912      1.00000
      5       0.6870      1.00000
      6       4.0056     -0.00000
      7       4.9083     -0.00000
      8       5.8742     -0.00000
      9       6.7107     -0.00000
     10       7.4474     -0.00000
     11       7.5837     -0.00000
     12       8.7558      0.00000

 k-point    23 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6388      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00486
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9524     -0.00000
     12       8.0493     -0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6388      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00486
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9524     -0.00000
     12       8.0493     -0.00000

 k-point    25 :      -0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6388      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00486
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9524     -0.00000
     12       8.0493     -0.00000

 k-point    26 :       0.3333   -0.1111    0.0000
  band No.  band energies     occupation 
      1      -6.6388      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00486
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9524     -0.00000
     12       8.0493     -0.00000

 k-point    27 :      -0.1111   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -6.6388      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00486
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9524     -0.00000
     12       8.0493     -0.00000

 k-point    28 :      -0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.6388      1.00000
      2      -5.2031      1.00000
      3      -3.2153      1.00000
      4      -0.4844      1.00000
      5       0.1729      1.00000
      6       1.6217      1.00000
      7       3.0371     -0.00486
      8       3.5718     -0.00000
      9       5.8289     -0.00000
     10       6.4682     -0.00000
     11       6.9524     -0.00000
     12       8.0493     -0.00000

 k-point    29 :      -0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1      -3.6840      1.00000
      2      -3.6442      1.00000
      3      -2.2790      1.00000
      4      -2.2366      1.00000
      5      -0.5972      1.00000
      6       0.2924      1.00000
      7       2.6955      0.16598
      8       3.0381     -0.00480
      9       5.3474     -0.00000
     10       5.9579     -0.00000
     11       6.2939     -0.00000
     12       7.5527     -0.00000

 k-point    30 :       0.4444   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6840      1.00000
      2      -3.6442      1.00000
      3      -2.2790      1.00000
      4      -2.2366      1.00000
      5      -0.5972      1.00000
      6       0.2924      1.00000
      7       2.6955      0.16598
      8       3.0381     -0.00480
      9       5.3474     -0.00000
     10       5.9579     -0.00000
     11       6.2939     -0.00000
     12       7.5527     -0.00000

 k-point    31 :      -0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1      -3.6840      1.00000
      2      -3.6442      1.00000
      3      -2.2790      1.00000
      4      -2.2366      1.00000
      5      -0.5972      1.00000
      6       0.2924      1.00000
      7       2.6955      0.16598
      8       3.0381     -0.00480
      9       5.3474     -0.00000
     10       5.9579     -0.00000
     11       6.2939     -0.00000
     12       7.5527     -0.00000

 k-point    32 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.0112      1.00000
      2      -5.5768      1.00000
      3      -3.5853      1.00000
      4      -0.6676      1.00000
      5       2.1031      1.00105
      6       2.9574     -0.01645
      7       3.3181     -0.00000
      8       4.3941     -0.00000
      9       4.4316     -0.00000
     10       5.8758     -0.00000
     11       6.6421     -0.00000
     12       6.7173     -0.00000

 k-point    33 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -7.0112      1.00000
      2      -5.5768      1.00000
      3      -3.5853      1.00000
      4      -0.6676      1.00000
      5       2.1031      1.00105
      6       2.9574     -0.01645
      7       3.3181     -0.00000
      8       4.3941     -0.00000
      9       4.4316     -0.00000
     10       5.8758     -0.00000
     11       6.6421     -0.00000
     12       6.7173     -0.00000

 k-point    34 :      -0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1      -7.0112      1.00000
      2      -5.5768      1.00000
      3      -3.5853      1.00000
      4      -0.6676      1.00000
      5       2.1031      1.00105
      6       2.9574     -0.01645
      7       3.3181     -0.00000
      8       4.3941     -0.00000
      9       4.4316     -0.00000
     10       5.8758     -0.00000
     11       6.6421     -0.00000
     12       6.7173     -0.00000

 k-point    35 :      -0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61907
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    36 :       0.3333   -0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61908
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    37 :      -0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61908
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    38 :       0.3333   -0.2222    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61907
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    39 :      -0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61908
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    40 :       0.4444   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.4091      1.00000
      2      -2.9736      1.00000
      3      -1.0966      1.00000
      4      -1.0750      1.00000
      5       0.3275      1.00000
      6       1.7410      1.00000
      7       2.2166      1.00918
      8       2.5791      0.61907
      9       3.8878     -0.00000
     10       5.1655     -0.00000
     11       5.4213     -0.00000
     12       5.9628     -0.00000

 k-point    41 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5225      1.00000
      2      -1.4239      1.00000
      3      -1.4237      1.00000
      4      -0.1308      1.00000
      5      -0.1242      1.00000
      6      -0.0531      1.00000
      7       1.6100      1.00000
      8       1.6112      1.00000
      9       3.1124     -0.00105
     10       4.9367     -0.00000
     11       5.3342     -0.00000
     12       5.3390     -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  15.775  -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  15.775
 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  23.560   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  15.775  -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  15.775
 total augmentation occupancy for first ion, spin component:           1
115.433 -61.660  -0.000   0.066   0.000   0.000  -0.046  -0.000
-61.660  32.937   0.000  -0.043  -0.000  -0.000   0.026   0.000
 -0.000   0.000   2.133  -0.000  -0.000  -0.331   0.000   0.000
  0.066  -0.043  -0.000   1.679  -0.000  -0.000  -0.258   0.000
  0.000  -0.000  -0.000  -0.000   2.133   0.000   0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.046   0.026   0.000  -0.258   0.000   0.000   0.040  -0.000
 -0.000   0.000   0.000   0.000  -0.331  -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     80.3576: real time     80.9157
    FORNL :  cpu time      0.3283: real time      0.3327
    FORCOR:  cpu time      1.8802: real time      1.8904
    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
 -----------------------------------------------------------------------------------------------
   0.437E-06 -.639E-06 0.158E+03   0.412E-13 0.248E-13 -.157E+03   -.946E-06 0.645E-06 -.147E+01
   0.105E-05 -.113E-05 0.541E+02   -.151E-12 -.889E-13 -.537E+02   -.100E-05 0.149E-05 -.322E+00
   -.240E-05 -.160E-05 -.542E+02   0.151E-12 0.931E-13 0.539E+02   0.267E-05 0.106E-05 0.363E+00
   0.266E-07 -.116E-05 -.158E+03   -.405E-13 -.241E-13 0.157E+03   0.556E-07 0.130E-05 0.144E+01
 -----------------------------------------------------------------------------------------------
   0.997E-07 -.415E-05 -.726E-02   0.721E-15 0.484E-14 0.000E+00   0.777E-06 0.450E-05 0.151E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.012226
      1.42873      0.82488      2.33311        -0.000000      0.000000      0.015654
      2.85746      1.64976      4.58972         0.000001     -0.000000     -0.003146
      0.00000      0.00000      6.92897        -0.000000      0.000000     -0.000282
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.009229


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88539529 eV

  energy  without entropy=      -10.87845963  energy(sigma->0) =      -10.88308340
 
 d Force = 0.9153341E-04[ 0.240E-04, 0.159E-03]  d Energy = 0.1448805E-03-0.533E-04
 d Force =-0.2213452E+01[-0.222E+01,-0.221E+01]  d Ewald  =-0.2213452E+01 0.227E-06


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


    POTLOK:  cpu time      1.8765: real time      1.8869


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.481E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  25.5395
 eigenvalue spectrum of G is 25.5395


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1484.9861: real time   1496.7360
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    50439. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1548. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       3153. kBytes
   wavefun   :       6894. kBytes
   fock_wrk  :       2030. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    16030.835
                            User time (sec):    15179.897
                          System time (sec):      850.938
                         Elapsed time (sec):    16159.457
  
                   Maximum memory used (kb):      266736.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       129664
                          Major page faults:          134
                 Voluntary context switches:         2664
