 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.21  09:35:50
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


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

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


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

                                     Primitive cell                                     

  volume of cell :     136.7027

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    8    8    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.043745148 -0.025256273  0.000000000     0.125000000  0.000000000  0.000000000
     0.000000000  0.050512546  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  0.051726569     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.050512546  0.050512546  0.051726569

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     34 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000 -0.000000  0.000000      2.000000
  0.125000  0.125000  0.000000      2.000000
  0.000000  0.125000  0.000000      2.000000
  0.250000 -0.000000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.375000  0.375000  0.000000      2.000000
  0.000000  0.375000  0.000000      2.000000
  0.500000 -0.000000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.250000  0.125000  0.000000      2.000000
  0.125000  0.250000  0.000000      2.000000
 -0.125000  0.125000  0.000000      2.000000
  0.375000  0.125000  0.000000      2.000000
  0.250000  0.375000  0.000000      2.000000
 -0.125000  0.250000  0.000000      2.000000
  0.250000 -0.125000  0.000000      2.000000
 -0.125000 -0.375000  0.000000      2.000000
 -0.375000 -0.250000  0.000000      2.000000
  0.500000  0.125000  0.000000      2.000000
  0.375000  0.500000  0.000000      2.000000
 -0.125000  0.375000  0.000000      2.000000
  0.375000 -0.125000  0.000000      2.000000
 -0.125000  0.500000  0.000000      2.000000
  0.500000 -0.375000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.250000  0.500000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.375000  0.250000  0.000000      2.000000
  0.375000 -0.375000  0.000000      2.000000
 -0.250000  0.375000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.043745 -0.025256  0.000000      2.000000
  0.043745  0.025256  0.000000      2.000000
  0.000000  0.050513  0.000000      2.000000
  0.087490 -0.050513  0.000000      2.000000
  0.087490  0.050513  0.000000      2.000000
  0.000000  0.101025  0.000000      2.000000
  0.131235 -0.075769  0.000000      2.000000
  0.131235  0.075769  0.000000      2.000000
  0.000000  0.151538  0.000000      2.000000
  0.174981 -0.101025  0.000000      1.000000
  0.174981  0.101025  0.000000      1.000000
  0.000000  0.202050  0.000000      1.000000
  0.087490  0.000000  0.000000      2.000000
  0.043745  0.075769  0.000000      2.000000
 -0.043745  0.075769  0.000000      2.000000
  0.131235 -0.025256  0.000000      2.000000
  0.087490  0.101025  0.000000      2.000000
 -0.043745  0.126281  0.000000      2.000000
  0.087490 -0.101025  0.000000      2.000000
 -0.043745 -0.126281  0.000000      2.000000
 -0.131235 -0.025256  0.000000      2.000000
  0.174981 -0.050513  0.000000      2.000000
  0.131235  0.126281  0.000000      2.000000
 -0.043745  0.176794  0.000000      2.000000
  0.131235 -0.126281  0.000000      2.000000
 -0.043745  0.227306  0.000000      2.000000
  0.174981 -0.252563  0.000000      2.000000
  0.174981  0.000000  0.000000      2.000000
  0.087490  0.151538  0.000000      2.000000
 -0.087490  0.151538  0.000000      2.000000
 -0.131235  0.176794  0.000000      2.000000
  0.131235 -0.227306  0.000000      2.000000
 -0.087490  0.202050  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     64 k-points in 1st BZ
 the following     64 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01562500   1 t-inv F
  0.125000 -0.000000  0.000000    0.01562500   2 t-inv F
  0.125000  0.125000  0.000000    0.01562500   3 t-inv F
  0.000000  0.125000  0.000000    0.01562500   4 t-inv F
  0.250000 -0.000000  0.000000    0.01562500   5 t-inv F
  0.250000  0.250000  0.000000    0.01562500   6 t-inv F
  0.000000  0.250000  0.000000    0.01562500   7 t-inv F
  0.375000  0.000000  0.000000    0.01562500   8 t-inv F
  0.375000  0.375000  0.000000    0.01562500   9 t-inv F
  0.000000  0.375000  0.000000    0.01562500  10 t-inv F
  0.500000 -0.000000  0.000000    0.01562500  11 t-inv F
  0.500000  0.500000  0.000000    0.01562500  12 t-inv F
  0.000000  0.500000  0.000000    0.01562500  13 t-inv F
  0.250000  0.125000  0.000000    0.01562500  14 t-inv F
  0.125000  0.250000  0.000000    0.01562500  15 t-inv F
 -0.125000  0.125000  0.000000    0.01562500  16 t-inv F
  0.375000  0.125000  0.000000    0.01562500  17 t-inv F
  0.250000  0.375000  0.000000    0.01562500  18 t-inv F
 -0.125000  0.250000  0.000000    0.01562500  19 t-inv F
  0.250000 -0.125000  0.000000    0.01562500  20 t-inv F
 -0.125000 -0.375000  0.000000    0.01562500  21 t-inv F
 -0.375000 -0.250000  0.000000    0.01562500  22 t-inv F
  0.500000  0.125000  0.000000    0.01562500  23 t-inv F
  0.375000  0.500000  0.000000    0.01562500  24 t-inv F
 -0.125000  0.375000  0.000000    0.01562500  25 t-inv F
  0.375000 -0.125000  0.000000    0.01562500  26 t-inv F
 -0.125000  0.500000  0.000000    0.01562500  27 t-inv F
  0.500000 -0.375000  0.000000    0.01562500  28 t-inv F
  0.500000  0.250000  0.000000    0.01562500  29 t-inv F
  0.250000  0.500000  0.000000    0.01562500  30 t-inv F
 -0.250000  0.250000  0.000000    0.01562500  31 t-inv F
 -0.375000  0.250000  0.000000    0.01562500  32 t-inv F
  0.375000 -0.375000  0.000000    0.01562500  33 t-inv F
 -0.250000  0.375000  0.000000    0.01562500  34 t-inv F
 -0.125000  0.000000  0.000000    0.01562500   2 t-inv T
 -0.125000 -0.125000  0.000000    0.01562500   3 t-inv T
  0.000000 -0.125000  0.000000    0.01562500   4 t-inv T
 -0.250000  0.000000  0.000000    0.01562500   5 t-inv T
 -0.250000 -0.250000  0.000000    0.01562500   6 t-inv T
  0.000000 -0.250000  0.000000    0.01562500   7 t-inv T
 -0.375000 -0.000000  0.000000    0.01562500   8 t-inv T
 -0.375000 -0.375000  0.000000    0.01562500   9 t-inv T
  0.000000 -0.375000  0.000000    0.01562500  10 t-inv T
 -0.250000 -0.125000  0.000000    0.01562500  14 t-inv T
 -0.125000 -0.250000  0.000000    0.01562500  15 t-inv T
  0.125000 -0.125000  0.000000    0.01562500  16 t-inv T
 -0.375000 -0.125000  0.000000    0.01562500  17 t-inv T
 -0.250000 -0.375000  0.000000    0.01562500  18 t-inv T
  0.125000 -0.250000  0.000000    0.01562500  19 t-inv T
 -0.250000  0.125000  0.000000    0.01562500  20 t-inv T
  0.125000  0.375000  0.000000    0.01562500  21 t-inv T
  0.375000  0.250000  0.000000    0.01562500  22 t-inv T
 -0.500000 -0.125000  0.000000    0.01562500  23 t-inv T
 -0.375000 -0.500000  0.000000    0.01562500  24 t-inv T
  0.125000 -0.375000  0.000000    0.01562500  25 t-inv T
 -0.375000  0.125000  0.000000    0.01562500  26 t-inv T
  0.125000 -0.500000  0.000000    0.01562500  27 t-inv T
 -0.500000  0.375000  0.000000    0.01562500  28 t-inv T
 -0.500000 -0.250000  0.000000    0.01562500  29 t-inv T
 -0.250000 -0.500000  0.000000    0.01562500  30 t-inv T
  0.250000 -0.250000  0.000000    0.01562500  31 t-inv T
  0.375000 -0.250000  0.000000    0.01562500  32 t-inv T
 -0.375000  0.375000  0.000000    0.01562500  33 t-inv T
  0.250000 -0.375000  0.000000    0.01562500  34 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     34   k-points in BZ     NKDIM =     64   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 114978
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    80 NGYF=   80 NGZF=  504
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.67 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 31.53*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      15.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

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


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

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

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

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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.04374515 -0.02525627  0.00000000       0.031
   0.04374515  0.02525627  0.00000000       0.031
   0.00000000  0.05051255  0.00000000       0.031
   0.08749030 -0.05051255  0.00000000       0.031
   0.08749030  0.05051255  0.00000000       0.031
   0.00000000  0.10102509  0.00000000       0.031
   0.13123544 -0.07576882  0.00000000       0.031
   0.13123544  0.07576882  0.00000000       0.031
   0.00000000  0.15153764  0.00000000       0.031
   0.17498059 -0.10102509  0.00000000       0.016
   0.17498059  0.10102509  0.00000000       0.016
   0.00000000  0.20205018  0.00000000       0.016
   0.08749030  0.00000000  0.00000000       0.031
   0.04374515  0.07576882  0.00000000       0.031
  -0.04374515  0.07576882  0.00000000       0.031
   0.13123544 -0.02525627  0.00000000       0.031
   0.08749030  0.10102509  0.00000000       0.031
  -0.04374515  0.12628136  0.00000000       0.031
   0.08749030 -0.10102509  0.00000000       0.031
  -0.04374515 -0.12628136  0.00000000       0.031
  -0.13123544 -0.02525627  0.00000000       0.031
   0.17498059 -0.05051255  0.00000000       0.031
   0.13123544  0.12628136  0.00000000       0.031
  -0.04374515  0.17679391  0.00000000       0.031
   0.13123544 -0.12628136  0.00000000       0.031
  -0.04374515  0.22730646  0.00000000       0.031
   0.17498059 -0.25256273  0.00000000       0.031
   0.17498059  0.00000000  0.00000000       0.031
   0.08749030  0.15153764  0.00000000       0.031
  -0.08749030  0.15153764  0.00000000       0.031
  -0.13123544  0.17679391  0.00000000       0.031
   0.13123544 -0.22730646  0.00000000       0.031
  -0.08749030  0.20205018  0.00000000       0.031
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.016
   0.12500000 -0.00000000  0.00000000       0.031
   0.12500000  0.12500000  0.00000000       0.031
   0.00000000  0.12500000  0.00000000       0.031
   0.25000000 -0.00000000  0.00000000       0.031
   0.25000000  0.25000000  0.00000000       0.031
   0.00000000  0.25000000  0.00000000       0.031
   0.37500000  0.00000000  0.00000000       0.031
   0.37500000  0.37500000  0.00000000       0.031
   0.00000000  0.37500000  0.00000000       0.031
   0.50000000 -0.00000000  0.00000000       0.016
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.50000000  0.00000000       0.016
   0.25000000  0.12500000  0.00000000       0.031
   0.12500000  0.25000000  0.00000000       0.031
  -0.12500000  0.12500000  0.00000000       0.031
   0.37500000  0.12500000  0.00000000       0.031
   0.25000000  0.37500000  0.00000000       0.031
  -0.12500000  0.25000000  0.00000000       0.031
   0.25000000 -0.12500000  0.00000000       0.031
  -0.12500000 -0.37500000  0.00000000       0.031
  -0.37500000 -0.25000000  0.00000000       0.031
   0.50000000  0.12500000  0.00000000       0.031
   0.37500000  0.50000000  0.00000000       0.031
  -0.12500000  0.37500000  0.00000000       0.031
   0.37500000 -0.12500000  0.00000000       0.031
  -0.12500000  0.50000000  0.00000000       0.031
   0.50000000 -0.37500000  0.00000000       0.031
   0.50000000  0.25000000  0.00000000       0.031
   0.25000000  0.50000000  0.00000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
  -0.37500000  0.25000000  0.00000000       0.031
   0.37500000 -0.37500000  0.00000000       0.031
  -0.25000000  0.37500000  0.00000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.66666667  0.00000000
   0.00000000  0.00000000  0.12068358
   0.33333333  0.33333333  0.24136715
   0.66666667  0.66666667  0.36205073
   0.00000000  0.00000000  0.48273431
 
 position of ions in cartesian coordinates  (Angst):
   2.85745977  1.64975517  0.00000000
   0.00000000  0.00000000  2.33310613
   1.42872988  0.82487758  4.66621226
   2.85745977  1.64975517  6.99931839
   0.00000000  0.00000000  9.33242453
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2523
 k-point   2 :   0.1250-0.0000 0.0000  plane waves:    2492
 k-point   3 :   0.1250 0.1250 0.0000  plane waves:    2492
 k-point   4 :   0.0000 0.1250 0.0000  plane waves:    2492
 k-point   5 :   0.2500-0.0000 0.0000  plane waves:    2494
 k-point   6 :   0.2500 0.2500 0.0000  plane waves:    2494
 k-point   7 :   0.0000 0.2500 0.0000  plane waves:    2494
 k-point   8 :   0.3750 0.0000 0.0000  plane waves:    2490
 k-point   9 :   0.3750 0.3750 0.0000  plane waves:    2490
 k-point  10 :   0.0000 0.3750 0.0000  plane waves:    2490
 k-point  11 :   0.5000-0.0000 0.0000  plane waves:    2472
 k-point  12 :   0.5000 0.5000 0.0000  plane waves:    2472
 k-point  13 :   0.0000 0.5000 0.0000  plane waves:    2472
 k-point  14 :   0.2500 0.1250 0.0000  plane waves:    2509
 k-point  15 :   0.1250 0.2500 0.0000  plane waves:    2509
 k-point  16 :  -0.1250 0.1250 0.0000  plane waves:    2509
 k-point  17 :   0.3750 0.1250 0.0000  plane waves:    2475
 k-point  18 :   0.2500 0.3750 0.0000  plane waves:    2475
 k-point  19 :  -0.1250 0.2500 0.0000  plane waves:    2475
 k-point  20 :   0.2500-0.1250 0.0000  plane waves:    2475
 k-point  21 :  -0.1250-0.3750 0.0000  plane waves:    2475
 k-point  22 :  -0.3750-0.2500 0.0000  plane waves:    2475
 k-point  23 :   0.5000 0.1250 0.0000  plane waves:    2478
 k-point  24 :   0.3750 0.5000 0.0000  plane waves:    2478
 k-point  25 :  -0.1250 0.3750 0.0000  plane waves:    2478
 k-point  26 :   0.3750-0.1250 0.0000  plane waves:    2478
 k-point  27 :  -0.1250 0.5000 0.0000  plane waves:    2478
 k-point  28 :   0.5000-0.3750 0.0000  plane waves:    2478
 k-point  29 :   0.5000 0.2500 0.0000  plane waves:    2481
 k-point  30 :   0.2500 0.5000 0.0000  plane waves:    2481
 k-point  31 :  -0.2500 0.2500 0.0000  plane waves:    2481
 k-point  32 :  -0.3750 0.2500 0.0000  plane waves:    2458
 k-point  33 :   0.3750-0.3750 0.0000  plane waves:    2458
 k-point  34 :  -0.2500 0.3750 0.0000  plane waves:    2458

 maximum and minimum number of plane-waves per node :       642      590

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


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


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 96

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

 real space projection operators:
  total allocation   :        447.12 KBytes
  max/ min on nodes  :        131.34         92.67

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

 total amount of memory used by VASP MPI-rank0    48139. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1470. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :       8721. kBytes
 
     INWAV:  cpu time      0.2814: real time      0.2822
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0014


--------------------------------------- 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      0.8276: real time      0.8302
    SETDIJ:  cpu time      0.8011: real time      0.8028
    TRIAL :  cpu time     79.1519: real time     79.4619
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0847: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time     80.8705: real time     81.1856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283392E+02  (-0.1553205E+00)
 number of electron      15.0000000 magnetization      -0.0000497
 augmentation part       -0.2073201 magnetization      -0.0000129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.64027492
  -exchange      EXHF   =        33.25949752
  -V(xc)+E(xc)   XCENC  =       -83.63555205
  PAW double counting   =       429.88969808     -328.95181962
  entropy T*S    EENTRO =        -0.00259849
  eigenvalues    EBANDS =       -33.95074214
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.83391683 eV

  energy without entropy =      -12.83131833  energy(sigma->0) =      -12.83305066
  exchange ACFDT corr.  =        -0.01008042  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4599: real time      0.4614
    SETDIJ:  cpu time      0.8009: real time      0.8025
    TRIAL :  cpu time     79.1064: real time     79.4363
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0850: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time     80.4545: real time     80.7880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433678E+00  (-0.1926938E+00)
 number of electron      15.0000000 magnetization      -0.0000515
 augmentation part       -0.1795612 magnetization      -0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.14820281
  -exchange      EXHF   =        33.26433793
  -V(xc)+E(xc)   XCENC  =       -83.61010179
  PAW double counting   =       634.57325722     -533.61632444
  entropy T*S    EENTRO =        -0.00151082
  eigenvalues    EBANDS =       -34.63648138
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.97728461 eV

  energy without entropy =      -12.97577379  energy(sigma->0) =      -12.97678100
  exchange ACFDT corr.  =        -0.00983296  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4593: real time      0.4607
    SETDIJ:  cpu time      0.7999: real time      0.8018
    TRIAL :  cpu time     79.0405: real time     79.3505
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0853: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time     80.3873: real time     80.7010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1729825E+00  (-0.1731277E+00)
 number of electron      15.0000000 magnetization      -0.0000556
 augmentation part       -0.1509687 magnetization      -0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.81124247
  -exchange      EXHF   =        33.27484409
  -V(xc)+E(xc)   XCENC  =       -83.57584373
  PAW double counting   =      1234.88243028    -1133.90179502
  entropy T*S    EENTRO =        -0.00076637
  eigenvalues    EBANDS =       -35.21597862
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15026715 eV

  energy without entropy =      -13.14950078  energy(sigma->0) =      -13.15001169
  exchange ACFDT corr.  =        -0.00884476  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4591: real time      0.4606
    SETDIJ:  cpu time      0.7992: real time      0.8010
    TRIAL :  cpu time     78.1563: real time     78.4612
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0838: real time      0.0843
    --------------------------------------------
      LOOP:  cpu time     79.5008: real time     79.8094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547484E+00  (-0.1434906E+00)
 number of electron      15.0000000 magnetization      -0.0000624
 augmentation part       -0.1249427 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.73820962
  -exchange      EXHF   =        33.28853744
  -V(xc)+E(xc)   XCENC  =       -83.54490433
  PAW double counting   =      2620.02960414    -2519.02985278
  entropy T*S    EENTRO =        -0.00047603
  eigenvalues    EBANDS =       -35.50825322
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.30501557 eV

  energy without entropy =      -13.30453954  energy(sigma->0) =      -13.30485689
  exchange ACFDT corr.  =        -0.00810615  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time     78.1313: real time     78.4341
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0833: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time     79.4722: real time     79.7784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297176E+00  (-0.1189572E+00)
 number of electron      15.0000000 magnetization      -0.0000706
 augmentation part       -0.1024020 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.81109870
  -exchange      EXHF   =        33.30110046
  -V(xc)+E(xc)   XCENC  =       -83.52434958
  PAW double counting   =      5243.96603005    -5142.95637361
  entropy T*S    EENTRO =        -0.00052582
  eigenvalues    EBANDS =       -35.60839492
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.43473317 eV

  energy without entropy =      -13.43420734  energy(sigma->0) =      -13.43455789
  exchange ACFDT corr.  =        -0.00782942  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7956: real time      0.7972
    TRIAL :  cpu time     77.9792: real time     78.2748
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0836: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time     79.3182: real time     79.6173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082651E+00  (-0.9710013E-01)
 number of electron      15.0000000 magnetization      -0.0000780
 augmentation part       -0.0829222 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.92230802
  -exchange      EXHF   =        33.30896392
  -V(xc)+E(xc)   XCENC  =       -83.51569944
  PAW double counting   =      9486.74939002    -9385.73933844
  entropy T*S    EENTRO =        -0.00075605
  eigenvalues    EBANDS =       -35.62230961
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.54299824 eV

  energy without entropy =      -13.54224219  energy(sigma->0) =      -13.54274622
  exchange ACFDT corr.  =        -0.00786178  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7982: real time      0.7998
    TRIAL :  cpu time     78.6161: real time     78.9178
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0840: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time     79.9574: real time     80.2626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8781580E-01  (-0.7532996E-01)
 number of electron      15.0000000 magnetization      -0.0000826
 augmentation part       -0.0657021 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.01079120
  -exchange      EXHF   =        33.31107479
  -V(xc)+E(xc)   XCENC  =       -83.51613554
  PAW double counting   =     15612.11589544   -15511.11246348
  entropy T*S    EENTRO =        -0.00105260
  eigenvalues    EBANDS =       -35.61646716
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.63081404 eV

  energy without entropy =      -13.62976144  energy(sigma->0) =      -13.63046317
  exchange ACFDT corr.  =        -0.00797836  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time     78.5433: real time     78.8371
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0838: real time      0.0843
    --------------------------------------------
      LOOP:  cpu time     79.8857: real time     80.1830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6722972E-01  (-0.5495515E-01)
 number of electron      15.0000000 magnetization      -0.0000840
 augmentation part       -0.0501929 magnetization       0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.04498600
  -exchange      EXHF   =        33.30894403
  -V(xc)+E(xc)   XCENC  =       -83.52087512
  PAW double counting   =     23789.52611517   -23688.53235821
  entropy T*S    EENTRO =        -0.00135215
  eigenvalues    EBANDS =       -35.63266020
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69804376 eV

  energy without entropy =      -13.69669161  energy(sigma->0) =      -13.69759304
  exchange ACFDT corr.  =        -0.00815784  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     78.4144: real time     78.7100
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0837: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     79.7572: real time     80.0561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4835297E-01  (-0.3767216E-01)
 number of electron      15.0000000 magnetization      -0.0000828
 augmentation part       -0.0364016 magnetization       0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.03828230
  -exchange      EXHF   =        33.30532080
  -V(xc)+E(xc)   XCENC  =       -83.52566222
  PAW double counting   =     34048.24271980   -33947.25815956
  entropy T*S    EENTRO =        -0.00162119
  eigenvalues    EBANDS =       -35.66981025
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.74639673 eV

  energy without entropy =      -13.74477554  energy(sigma->0) =      -13.74585634
  exchange ACFDT corr.  =        -0.00833564  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time     78.5018: real time     78.7977
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0839: real time      0.0844
    --------------------------------------------
      LOOP:  cpu time     79.8447: real time     80.1441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3261871E-01  (-0.2386977E-01)
 number of electron      15.0000000 magnetization      -0.0000803
 augmentation part       -0.0247681 magnetization       0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.03576475
  -exchange      EXHF   =        33.30247277
  -V(xc)+E(xc)   XCENC  =       -83.52831098
  PAW double counting   =     46049.87493922   -45948.89725338
  entropy T*S    EENTRO =        -0.00184478
  eigenvalues    EBANDS =       -35.69230630
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77901544 eV

  energy without entropy =      -13.77717067  energy(sigma->0) =      -13.77840052
  exchange ACFDT corr.  =        -0.00854681  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8006: real time      0.8022
    TRIAL :  cpu time     78.4673: real time     78.7614
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0836: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time     79.8119: real time     80.1095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024464E-01  (-0.1369526E-01)
 number of electron      15.0000000 magnetization      -0.0000778
 augmentation part       -0.0156631 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.05882762
  -exchange      EXHF   =        33.30111645
  -V(xc)+E(xc)   XCENC  =       -83.52897402
  PAW double counting   =     58856.86617594   -58755.89314617
  entropy T*S    EENTRO =        -0.00202352
  eigenvalues    EBANDS =       -35.68258905
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79926008 eV

  energy without entropy =      -13.79723656  energy(sigma->0) =      -13.79858557
  exchange ACFDT corr.  =        -0.00873001  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time     78.0701: real time     78.3607
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0841: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time     79.4121: real time     79.7062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132386E-01  (-0.7035705E-02)
 number of electron      15.0000000 magnetization      -0.0000761
 augmentation part       -0.0090805 magnetization      -0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.08919878
  -exchange      EXHF   =        33.30070728
  -V(xc)+E(xc)   XCENC  =       -83.52896980
  PAW double counting   =     71147.25855849   -71046.28892002
  entropy T*S    EENTRO =        -0.00216546
  eigenvalues    EBANDS =       -35.65956675
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81058394 eV

  energy without entropy =      -13.80841848  energy(sigma->0) =      -13.80986212
  exchange ACFDT corr.  =        -0.00888820  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time     78.5535: real time     78.8490
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0836: real time      0.0841
    --------------------------------------------
      LOOP:  cpu time     79.8962: real time     80.1952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5642162E-02  (-0.3208172E-02)
 number of electron      15.0000000 magnetization      -0.0000755
 augmentation part       -0.0046659 magnetization      -0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.10671962
  -exchange      EXHF   =        33.30049977
  -V(xc)+E(xc)   XCENC  =       -83.52934486
  PAW double counting   =     81723.02147642   -81622.05478603
  entropy T*S    EENTRO =        -0.00227841
  eigenvalues    EBANDS =       -35.64401548
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81622610 eV

  energy without entropy =      -13.81394769  energy(sigma->0) =      -13.81546663
  exchange ACFDT corr.  =        -0.00918225  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     78.6251: real time     78.9175
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0842: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time     79.9692: real time     80.2652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2473778E-02  (-0.1284955E-02)
 number of electron      15.0000000 magnetization      -0.0000762
 augmentation part       -0.0019075 magnetization      -0.0000140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11193194
  -exchange      EXHF   =        33.30020089
  -V(xc)+E(xc)   XCENC  =       -83.53024620
  PAW double counting   =     89898.87412566   -89797.91021278
  entropy T*S    EENTRO =        -0.00236772
  eigenvalues    EBANDS =       -35.63718625
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81869988 eV

  energy without entropy =      -13.81633216  energy(sigma->0) =      -13.81791064
  exchange ACFDT corr.  =        -0.00941990  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7998: real time      0.8014
    TRIAL :  cpu time     78.6254: real time     78.9196
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0848: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time     79.9707: real time     80.2683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9430549E-03  (-0.4674658E-03)
 number of electron      15.0000000 magnetization      -0.0000779
 augmentation part       -0.0003250 magnetization      -0.0000143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11381714
  -exchange      EXHF   =        33.29992426
  -V(xc)+E(xc)   XCENC  =       -83.53125419
  PAW double counting   =     95574.83699720   -95473.87534215
  entropy T*S    EENTRO =        -0.00243767
  eigenvalues    EBANDS =       -35.63261234
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81964293 eV

  energy without entropy =      -13.81720526  energy(sigma->0) =      -13.81883038
  exchange ACFDT corr.  =        -0.00945911  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7998: real time      0.8015
    TRIAL :  cpu time     78.7085: real time     79.0055
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0845: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time     80.0533: real time     80.3538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3304649E-03  (-0.1869274E-03)
 number of electron      15.0000000 magnetization      -0.0000804
 augmentation part        0.0004739 magnetization      -0.0000135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11665272
  -exchange      EXHF   =        33.29984180
  -V(xc)+E(xc)   XCENC  =       -83.53197323
  PAW double counting   =     99058.12447385   -98957.16433454
  entropy T*S    EENTRO =        -0.00249239
  eigenvalues    EBANDS =       -35.62772005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81997340 eV

  energy without entropy =      -13.81748101  energy(sigma->0) =      -13.81914260
  exchange ACFDT corr.  =        -0.00949144  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     78.5968: real time     78.8914
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0845: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time     79.9409: real time     80.2389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382170E-03  (-0.1090966E-03)
 number of electron      15.0000000 magnetization      -0.0000830
 augmentation part        0.0007830 magnetization      -0.0000121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11978849
  -exchange      EXHF   =        33.29996549
  -V(xc)+E(xc)   XCENC  =       -83.53233902
  PAW double counting   =    100889.84638212  -100788.88686917
  entropy T*S    EENTRO =        -0.00253554
  eigenvalues    EBANDS =       -35.62379932
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82011161 eV

  energy without entropy =      -13.81757607  energy(sigma->0) =      -13.81926643
  exchange ACFDT corr.  =        -0.00951799  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     78.4255: real time     78.7220
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0853: real time      0.0857
    --------------------------------------------
      LOOP:  cpu time     79.7698: real time     80.0698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9178524E-04  (-0.8630657E-04)
 number of electron      15.0000000 magnetization      -0.0000860
 augmentation part        0.0008130 magnetization      -0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12194278
  -exchange      EXHF   =        33.30021179
  -V(xc)+E(xc)   XCENC  =       -83.53248237
  PAW double counting   =    101633.20957041  -101532.25052503
  entropy T*S    EENTRO =        -0.00256987
  eigenvalues    EBANDS =       -35.62132903
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82020340 eV

  energy without entropy =      -13.81763353  energy(sigma->0) =      -13.81934678
  exchange ACFDT corr.  =        -0.00954002  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7978: real time      0.7994
    TRIAL :  cpu time     78.5559: real time     78.8518
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0848: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time     79.8989: real time     80.1982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7899201E-04  (-0.7225107E-04)
 number of electron      15.0000000 magnetization      -0.0000891
 augmentation part        0.0007056 magnetization      -0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12321810
  -exchange      EXHF   =        33.30049468
  -V(xc)+E(xc)   XCENC  =       -83.53253914
  PAW double counting   =    101751.28446357  -101650.32553827
  entropy T*S    EENTRO =        -0.00259739
  eigenvalues    EBANDS =       -35.62020441
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82028239 eV

  energy without entropy =      -13.81768500  energy(sigma->0) =      -13.81941659
  exchange ACFDT corr.  =        -0.00955860  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time     78.6386: real time     78.9337
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0849: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time     79.9793: real time     80.2779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6806512E-04  (-0.5826102E-04)
 number of electron      15.0000000 magnetization      -0.0000926
 augmentation part        0.0005468 magnetization      -0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12430048
  -exchange      EXHF   =        33.30076768
  -V(xc)+E(xc)   XCENC  =       -83.53257663
  PAW double counting   =    101562.55844978  -101461.59947877
  entropy T*S    EENTRO =        -0.00261965
  eigenvalues    EBANDS =       -35.61944379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82035046 eV

  energy without entropy =      -13.81773081  energy(sigma->0) =      -13.81947724
  exchange ACFDT corr.  =        -0.00957420  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     78.2384: real time     78.5340
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0849: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time     79.5821: real time     79.8811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5548034E-04  (-0.4515919E-04)
 number of electron      15.0000000 magnetization      -0.0000963
 augmentation part        0.0003848 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12546544
  -exchange      EXHF   =        33.30101503
  -V(xc)+E(xc)   XCENC  =       -83.53261212
  PAW double counting   =    101258.10475535  -101157.14577379
  entropy T*S    EENTRO =        -0.00263783
  eigenvalues    EBANDS =       -35.61853448
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82040594 eV

  energy without entropy =      -13.81776810  energy(sigma->0) =      -13.81952666
  exchange ACFDT corr.  =        -0.00958748  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time     78.5291: real time     78.8248
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0856: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time     79.8709: real time     80.1700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4331864E-04  (-0.3431115E-04)
 number of electron      15.0000000 magnetization      -0.0001004
 augmentation part        0.0002430 magnetization      -0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12652596
  -exchange      EXHF   =        33.30123596
  -V(xc)+E(xc)   XCENC  =       -83.53264187
  PAW double counting   =    100942.19484615  -100841.23582580
  entropy T*S    EENTRO =        -0.00265288
  eigenvalues    EBANDS =       -35.61772906
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82044926 eV

  energy without entropy =      -13.81779638  energy(sigma->0) =      -13.81956496
  exchange ACFDT corr.  =        -0.00959898  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     78.3976: real time     78.6969
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0871: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time     79.7435: real time     80.0464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3318845E-04  (-0.2608817E-04)
 number of electron      15.0000000 magnetization      -0.0001048
 augmentation part        0.0001305 magnetization      -0.0000104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12738188
  -exchange      EXHF   =        33.30143388
  -V(xc)+E(xc)   XCENC  =       -83.53266176
  PAW double counting   =    100665.62322836  -100564.66415156
  entropy T*S    EENTRO =        -0.00266545
  eigenvalues    EBANDS =       -35.61712576
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82048244 eV

  energy without entropy =      -13.81781699  energy(sigma->0) =      -13.81959396
  exchange ACFDT corr.  =        -0.00960878  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time     78.3928: real time     78.6921
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0890: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     79.7400: real time     80.0429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2548612E-04  (-0.2021055E-04)
 number of electron      15.0000000 magnetization      -0.0001095
 augmentation part        0.0000464 magnetization      -0.0000098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12809438
  -exchange      EXHF   =        33.30161149
  -V(xc)+E(xc)   XCENC  =       -83.53267466
  PAW double counting   =    100448.85090800  -100347.89180904
  entropy T*S    EENTRO =        -0.00267608
  eigenvalues    EBANDS =       -35.61661306
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82050793 eV

  energy without entropy =      -13.81783185  energy(sigma->0) =      -13.81961590
  exchange ACFDT corr.  =        -0.00961730  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time     78.6091: real time     78.9100
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0896: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     79.9545: real time     80.2590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987048E-04  (-0.1603265E-04)
 number of electron      15.0000000 magnetization      -0.0001143
 augmentation part       -0.0000132 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12873111
  -exchange      EXHF   =        33.30177021
  -V(xc)+E(xc)   XCENC  =       -83.53268656
  PAW double counting   =    100291.93932765  -100190.98020795
  entropy T*S    EENTRO =        -0.00268517
  eigenvalues    EBANDS =       -35.61615311
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82052780 eV

  energy without entropy =      -13.81784263  energy(sigma->0) =      -13.81963275
  exchange ACFDT corr.  =        -0.00962476  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time     78.6541: real time     78.9567
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0892: real time      0.0897
    --------------------------------------------
      LOOP:  cpu time     80.0019: real time     80.3082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582383E-04  (-0.1297118E-04)
 number of electron      15.0000000 magnetization      -0.0001192
 augmentation part       -0.0000532 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12929281
  -exchange      EXHF   =        33.30191138
  -V(xc)+E(xc)   XCENC  =       -83.53270044
  PAW double counting   =    100186.09743270  -100085.13830059
  entropy T*S    EENTRO =        -0.00269300
  eigenvalues    EBANDS =       -35.61573785
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82054363 eV

  energy without entropy =      -13.81785062  energy(sigma->0) =      -13.81964596
  exchange ACFDT corr.  =        -0.00963133  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7976: real time      0.7994
    TRIAL :  cpu time     78.3958: real time     78.6981
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0889: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     79.7423: real time     80.0482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280389E-04  (-0.1063493E-04)
 number of electron      15.0000000 magnetization      -0.0001241
 augmentation part       -0.0000788 magnetization      -0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12976656
  -exchange      EXHF   =        33.30203658
  -V(xc)+E(xc)   XCENC  =       -83.53271590
  PAW double counting   =    100119.79423030  -100018.83511780
  entropy T*S    EENTRO =        -0.00269982
  eigenvalues    EBANDS =       -35.61535920
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82055643 eV

  energy without entropy =      -13.81785661  energy(sigma->0) =      -13.81965649
  exchange ACFDT corr.  =        -0.00963717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.8014: real time      0.8033
    TRIAL :  cpu time     78.5130: real time     78.8176
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0890: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     79.8637: real time     80.1721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047127E-04  (-0.8770408E-05)
 number of electron      15.0000000 magnetization      -0.0001290
 augmentation part       -0.0000943 magnetization      -0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.13013771
  -exchange      EXHF   =        33.30214785
  -V(xc)+E(xc)   XCENC  =       -83.53273148
  PAW double counting   =    100081.49304137   -99980.53393663
  entropy T*S    EENTRO =        -0.00270580
  eigenvalues    EBANDS =       -35.61507963
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82056690 eV

  energy without entropy =      -13.81786110  energy(sigma->0) =      -13.81966497
  exchange ACFDT corr.  =        -0.00964241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4590
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time     78.5145: real time     78.8202
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time     78.4692: real time     78.7718
    CHARGE:  cpu time      0.0886: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time    158.3305: real time    158.9424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8608084E-05  (-0.7244199E-05)
 number of electron      15.0000000 magnetization      -0.0001338
 augmentation part       -0.0001036 magnetization      -0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.13044237
  -exchange      EXHF   =        33.30233705
  -V(xc)+E(xc)   XCENC  =       -83.53274622
  PAW double counting   =    100061.48166095   -99960.52256741
  entropy T*S    EENTRO =        -0.00271108
  eigenvalues    EBANDS =       -35.61485120
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82057551 eV

  energy without entropy =      -13.81786443  energy(sigma->0) =      -13.81967182
  exchange ACFDT corr.  =        -0.00964709  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9719


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8976       2 -69.7912       3 -69.8596       4 -69.7917       5 -69.8976
 
 
 
 E-fermi :   3.2730     XC(G=0):  -5.1153     alpha+bet : -8.9779

 Fermi energy:         3.2729870728

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9182      1.00000
      2     -10.0510      1.00000
      3      -8.6712      1.00000
      4      -6.7421      1.00000
      5      -4.3342      1.00000
      6      -1.5980      1.00000
      7       1.6147      1.00000
      8       4.6635     -0.00000
      9       5.4341     -0.00000
     10       7.9413     -0.00000
     11       8.0082     -0.00000
     12      12.0106      0.00000
     13      12.0894      0.00000
     14      16.2883      0.00000
     15      16.4773      0.00000
     16      16.5049      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4488      1.00000
      2      -9.5806      1.00000
      3      -8.1983      1.00000
      4      -6.2653      1.00000
      5      -3.8483      1.00000
      6      -1.1254      1.00000
      7       2.0927      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3714     -0.00000
     12      11.3350      0.00000
     13      12.0306      0.00000
     14      12.2504      0.00000
     15      12.6551      0.00000
     16      13.0014      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4488      1.00000
      2      -9.5806      1.00000
      3      -8.1983      1.00000
      4      -6.2653      1.00000
      5      -3.8483      1.00000
      6      -1.1254      1.00000
      7       2.0927      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3107     -0.00000
     11       8.3715     -0.00000
     12      11.3357      0.00000
     13      12.0246      0.00000
     14      12.2595      0.00000
     15      12.6105      0.00000
     16      13.0653      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4488      1.00000
      2      -9.5806      1.00000
      3      -8.1983      1.00000
      4      -6.2653      1.00000
      5      -3.8483      1.00000
      6      -1.1254      1.00000
      7       2.0927      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3714     -0.00000
     12      11.3356      0.00000
     13      12.0574      0.00000
     14      12.0996      0.00000
     15      12.6433      0.00000
     16      13.1226      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0395      1.00000
      2      -8.1682      1.00000
      3      -6.7777      1.00000
      4      -4.8347      1.00000
      5      -2.3992      1.00000
      6       0.2789      1.00000
      7       3.4190      0.03094
      8       5.6504     -0.00000
      9       6.5620     -0.00000
     10       6.8295     -0.00000
     11       7.0726     -0.00000
     12       8.0203     -0.00000
     13       9.4555      0.00000
     14       9.6590      0.00000
     15       9.7367      0.00000
     16      11.6159      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0394      1.00000
      2      -8.1681      1.00000
      3      -6.7777      1.00000
      4      -4.8347      1.00000
      5      -2.3992      1.00000
      6       0.2789      1.00000
      7       3.4190      0.03090
      8       5.6504     -0.00000
      9       6.5622     -0.00000
     10       6.8295     -0.00000
     11       7.0728     -0.00000
     12       8.0204     -0.00000
     13       9.4601      0.00000
     14       9.6360      0.00000
     15       9.7642      0.00000
     16      11.5846      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0394      1.00000
      2      -8.1681      1.00000
      3      -6.7777      1.00000
      4      -4.8347      1.00000
      5      -2.3991      1.00000
      6       0.2789      1.00000
      7       3.4190      0.03094
      8       5.6504     -0.00000
      9       6.5622     -0.00000
     10       6.8295     -0.00000
     11       7.0728     -0.00000
     12       8.0204     -0.00000
     13       9.4533      0.00000
     14       9.6973      0.00000
     15       9.7156      0.00000
     16      11.5888      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6825      1.00000
      2      -5.8067      1.00000
      3      -4.4055      1.00000
      4      -2.4645      1.00000
      5      -0.1403      1.00000
      6       0.8486      1.00000
      7       1.7952      1.00000
      8       2.8225      1.00324
      9       3.3395      0.23821
     10       5.0923     -0.00000
     11       5.8177     -0.00000
     12       7.3229     -0.00000
     13       8.5536      0.00000
     14       8.8897      0.00000
     15       9.6932      0.00000
     16      10.8068      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6825      1.00000
      2      -5.8067      1.00000
      3      -4.4055      1.00000
      4      -2.4645      1.00000
      5      -0.1403      1.00000
      6       0.8486      1.00000
      7       1.7953      1.00000
      8       2.8224      1.00323
      9       3.3395      0.23806
     10       5.0924     -0.00000
     11       5.8178     -0.00000
     12       7.3228     -0.00000
     13       8.7008      0.00000
     14       8.7359      0.00000
     15      10.1569      0.00000
     16      10.4107      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6825      1.00000
      2      -5.8066      1.00000
      3      -4.4054      1.00000
      4      -2.4644      1.00000
      5      -0.1402      1.00000
      6       0.8486      1.00000
      7       1.7952      1.00000
      8       2.8225      1.00324
      9       3.3397      0.23731
     10       5.0925     -0.00000
     11       5.8178     -0.00000
     12       7.3230     -0.00000
     13       8.4447      0.00000
     14       8.9709      0.00000
     15       9.7005      0.00000
     16      10.5985      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3772      1.00000
      2      -3.3526      1.00000
      3      -2.5139      1.00000
      4      -2.4925      1.00000
      5      -1.3471      1.00000
      6      -0.9473      1.00000
      7       0.6690      1.00000
      8       1.4074      1.00000
      9       3.3964      0.07182
     10       3.5348     -0.03452
     11       5.6751     -0.00000
     12       6.0141     -0.00000
     13       8.5672      0.00000
     14       8.8499      0.00000
     15      10.9284      0.00000
     16      11.0530      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3771      1.00000
      2      -3.3526      1.00000
      3      -2.5139      1.00000
      4      -2.4925      1.00000
      5      -1.3470      1.00000
      6      -0.9473      1.00000
      7       0.6691      1.00000
      8       1.4074      1.00000
      9       3.3964      0.07179
     10       3.5348     -0.03451
     11       5.6751     -0.00000
     12       6.0141     -0.00000
     13       8.5169      0.00000
     14       8.9056      0.00000
     15      10.4794      0.00000
     16      10.9981      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3770      1.00000
      2      -3.3527      1.00000
      3      -2.5138      1.00000
      4      -2.4925      1.00000
      5      -1.3469      1.00000
      6      -0.9473      1.00000
      7       0.6689      1.00000
      8       1.4077      1.00000
      9       3.3968      0.07084
     10       3.5347     -0.03453
     11       5.6753     -0.00000
     12       6.0141     -0.00000
     13       8.4185      0.00000
     14       8.8997      0.00000
     15      10.5623      0.00000
     16      11.4211      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.6394      1.00000
      3      -7.2517      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1844      1.00000
      7       3.0098      1.03428
      8       5.8264     -0.00000
      9       6.5900     -0.00000
     10       8.5649     -0.00000
     11       8.6893     -0.00000
     12       9.3311      0.00000
     13       9.5168      0.00000
     14       9.6121      0.00000
     15       9.8300      0.00000
     16      10.5498      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.6394      1.00000
      3      -7.2517      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1844      1.00000
      7       3.0098      1.03428
      8       5.8266     -0.00000
      9       6.5902     -0.00000
     10       8.5660     -0.00000
     11       8.6932     -0.00000
     12       9.3330      0.00000
     13       9.5726      0.00000
     14       9.6578      0.00000
     15       9.8837      0.00000
     16      10.4378      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.6394      1.00000
      3      -7.2517      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1844      1.00000
      7       3.0098      1.03428
      8       5.8264     -0.00000
      9       6.5899     -0.00000
     10       8.5642     -0.00000
     11       8.6897     -0.00000
     12       9.3313      0.00000
     13       9.5689      0.00000
     14       9.6208      0.00000
     15       9.7993      0.00000
     16      10.5231      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3555      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5384     -0.03410
      8       4.4506     -0.00000
      9       5.1171     -0.00000
     10       5.8768     -0.00000
     11       6.9366     -0.00000
     12       7.4456     -0.00000
     13       8.0760      0.00000
     14       8.1946      0.00000
     15       8.2375      0.00000
     16       9.0625      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3555      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5384     -0.03410
      8       4.4506     -0.00000
      9       5.1170     -0.00000
     10       5.8768     -0.00000
     11       6.9364     -0.00000
     12       7.4455     -0.00000
     13       7.9552      0.00000
     14       8.1261      0.00000
     15       8.1905      0.00000
     16       9.2596      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3555      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5384     -0.03410
      8       4.4507     -0.00000
      9       5.1171     -0.00000
     10       5.8768     -0.00000
     11       6.9364     -0.00000
     12       7.4456     -0.00000
     13       7.9299      0.00000
     14       8.1174      0.00000
     15       8.2158      0.00000
     16       9.2448      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3555      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5383     -0.03410
      8       4.4506     -0.00000
      9       5.1170     -0.00000
     10       5.8767     -0.00000
     11       6.9361     -0.00000
     12       7.4454     -0.00000
     13       8.0840      0.00000
     14       8.1306      0.00000
     15       8.2055      0.00000
     16      10.0022      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3554      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5383     -0.03411
      8       4.4506     -0.00000
      9       5.1171     -0.00000
     10       5.8768     -0.00000
     11       6.9360     -0.00000
     12       7.4456     -0.00000
     13       7.9724      0.00000
     14       8.1112      0.00000
     15       8.1523      0.00000
     16       9.2944      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.7536      1.00000
      3      -5.3555      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5384     -0.03410
      8       4.4507     -0.00000
      9       5.1170     -0.00000
     10       5.8768     -0.00000
     11       6.9366     -0.00000
     12       7.4456     -0.00000
     13       8.0534      0.00000
     14       8.1084      0.00000
     15       8.1488      0.00000
     16       9.8182      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7943      1.00000
      2      -3.9173      1.00000
      3      -2.5218      1.00000
      4      -1.0317      1.00000
      5      -0.7053      1.00000
      6      -0.1445      1.00000
      7       1.2570      1.00000
      8       2.2215      1.00000
      9       3.3362      0.24821
     10       4.4849     -0.00000
     11       5.4264     -0.00000
     12       6.2337     -0.00000
     13       7.4008      0.00000
     14       7.6653      0.00000
     15       8.0881      0.00000
     16       8.3710      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7943      1.00000
      2      -3.9173      1.00000
      3      -2.5218      1.00000
      4      -1.0317      1.00000
      5      -0.7052      1.00000
      6      -0.1445      1.00000
      7       1.2571      1.00000
      8       2.2214      1.00000
      9       3.3363      0.24786
     10       4.4849     -0.00000
     11       5.4264     -0.00000
     12       6.2335     -0.00000
     13       7.2599      0.00000
     14       7.9299      0.00000
     15       8.0366      0.00000
     16       8.2756      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7943      1.00000
      2      -3.9173      1.00000
      3      -2.5218      1.00000
      4      -1.0317      1.00000
      5      -0.7052      1.00000
      6      -0.1445      1.00000
      7       1.2570      1.00000
      8       2.2215      1.00000
      9       3.3364      0.24710
     10       4.4850     -0.00000
     11       5.4265     -0.00000
     12       6.2336     -0.00000
     13       7.2038      0.00000
     14       7.7363      0.00000
     15       8.1014      0.00000
     16       8.4705      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7943      1.00000
      2      -3.9173      1.00000
      3      -2.5218      1.00000
      4      -1.0317      1.00000
      5      -0.7053      1.00000
      6      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2215      1.00000
      9       3.3362      0.24802
     10       4.4849     -0.00000
     11       5.4265     -0.00000
     12       6.2336     -0.00000
     13       7.2028      0.00000
     14       7.7668      0.00000
     15       8.0684      0.00000
     16       8.4754      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7943      1.00000
      2      -3.9173      1.00000
      3      -2.5218      1.00000
      4      -1.0317      1.00000
      5      -0.7052      1.00000
      6      -0.1445      1.00000
      7       1.2570      1.00000
      8       2.2215      1.00000
      9       3.3364      0.24721
     10       4.4850     -0.00000
     11       5.4265     -0.00000
     12       6.2335     -0.00000
     13       7.2575      0.00000
     14       7.8749      0.00000
     15       8.0633      0.00000
     16       8.3143      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7943      1.00000
      2      -3.9173      1.00000
      3      -2.5218      1.00000
      4      -1.0317      1.00000
      5      -0.7053      1.00000
      6      -0.1445      1.00000
      7       1.2571      1.00000
      8       2.2214      1.00000
      9       3.3362      0.24792
     10       4.4850     -0.00000
     11       5.4264     -0.00000
     12       6.2336     -0.00000
     13       7.1072      0.00000
     14       7.9850      0.00000
     15       8.0074      0.00000
     16       8.4183      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2746      1.00000
      2      -4.3937      1.00000
      3      -2.9898      1.00000
      4      -1.0768      1.00000
      5       1.1306      1.00000
      6       2.0602      1.00000
      7       2.2249      1.00000
      8       2.9222      1.01625
      9       3.4001      0.06395
     10       4.1954     -0.00000
     11       4.4673     -0.00000
     12       4.8074     -0.00000
     13       6.5199      0.00000
     14       6.6815      0.00000
     15       7.2048      0.00000
     16       8.8517      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2745      1.00000
      2      -4.3936      1.00000
      3      -2.9898      1.00000
      4      -1.0768      1.00000
      5       1.1307      1.00000
      6       2.0601      1.00000
      7       2.2249      1.00000
      8       2.9222      1.01625
      9       3.3999      0.06469
     10       4.1954     -0.00000
     11       4.4673     -0.00000
     12       4.8076     -0.00000
     13       6.2983      0.00000
     14       6.9251      0.00000
     15       7.5397      0.00000
     16       9.1352      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2745      1.00000
      2      -4.3937      1.00000
      3      -2.9898      1.00000
      4      -1.0768      1.00000
      5       1.1306      1.00000
      6       2.0601      1.00000
      7       2.2249      1.00000
      8       2.9222      1.01625
      9       3.3999      0.06442
     10       4.1953     -0.00000
     11       4.4673     -0.00000
     12       4.8075     -0.00000
     13       6.4143      0.00000
     14       6.9213      0.00000
     15       7.0273      0.00000
     16       8.7436      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9909      1.00000
      2      -1.9690      1.00000
      3      -1.1289      1.00000
      4      -1.1025      1.00000
      5       0.0223      1.00000
      6       0.4099      1.00000
      7       1.6768      1.00000
      8       1.9044      1.00000
      9       2.5118      1.00000
     10       2.5490      1.00000
     11       4.1892     -0.00000
     12       5.1899     -0.00000
     13       5.2021      0.00000
     14       6.1902      0.00000
     15       7.1658      0.00000
     16       7.1683      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9909      1.00000
      2      -1.9690      1.00000
      3      -1.1289      1.00000
      4      -1.1024      1.00000
      5       0.0224      1.00000
      6       0.4100      1.00000
      7       1.6767      1.00000
      8       1.9044      1.00000
      9       2.5117      1.00000
     10       2.5489      1.00000
     11       4.1890     -0.00000
     12       5.1089     -0.00000
     13       5.2509      0.00000
     14       6.2158      0.00000
     15       7.1675      0.00000
     16       7.2101      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9908      1.00000
      2      -1.9691      1.00000
      3      -1.1289      1.00000
      4      -1.1023      1.00000
      5       0.0225      1.00000
      6       0.4099      1.00000
      7       1.6767      1.00000
      8       1.9043      1.00000
      9       2.5116      1.00000
     10       2.5491      1.00000
     11       4.1892     -0.00000
     12       5.1093     -0.00000
     13       5.2486     -0.00000
     14       6.1742      0.00000
     15       7.0422      0.00000
     16       7.3219      0.00000
 Fermi energy:         3.2729870728

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9183      1.00000
      2     -10.0510      1.00000
      3      -8.6714      1.00000
      4      -6.7421      1.00000
      5      -4.3342      1.00000
      6      -1.5981      1.00000
      7       1.6147      1.00000
      8       4.6635     -0.00000
      9       5.4342     -0.00000
     10       7.9413     -0.00000
     11       8.0081     -0.00000
     12      11.9617      0.00000
     13      12.1380      0.00000
     14      16.1353      0.00000
     15      16.6600      0.00000
     16      16.6667      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4489      1.00000
      2      -9.5807      1.00000
      3      -8.1984      1.00000
      4      -6.2654      1.00000
      5      -3.8483      1.00000
      6      -1.1255      1.00000
      7       2.0928      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3716     -0.00000
     12      11.3355      0.00000
     13      12.0024      0.00000
     14      12.1958      0.00000
     15      12.6645      0.00000
     16      13.1956      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4489      1.00000
      2      -9.5807      1.00000
      3      -8.1984      1.00000
      4      -6.2654      1.00000
      5      -3.8483      1.00000
      6      -1.1255      1.00000
      7       2.0928      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3716     -0.00000
     12      11.3353      0.00000
     13      11.8983      0.00000
     14      12.2826      0.00000
     15      12.6649      0.00000
     16      13.1720      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4489      1.00000
      2      -9.5807      1.00000
      3      -8.1984      1.00000
      4      -6.2654      1.00000
      5      -3.8483      1.00000
      6      -1.1255      1.00000
      7       2.0928      1.00000
      8       5.0704     -0.00000
      9       5.8254     -0.00000
     10       8.3109     -0.00000
     11       8.3715     -0.00000
     12      11.3350      0.00000
     13      11.9146      0.00000
     14      12.3225      0.00000
     15      12.6196      0.00000
     16      13.0571      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0395      1.00000
      2      -8.1682      1.00000
      3      -6.7779      1.00000
      4      -4.8348      1.00000
      5      -2.3992      1.00000
      6       0.2788      1.00000
      7       3.4190      0.03080
      8       5.6504     -0.00000
      9       6.5623     -0.00000
     10       6.8294     -0.00000
     11       7.0727     -0.00000
     12       8.0203     -0.00000
     13       9.4558      0.00000
     14       9.6452      0.00000
     15       9.7605      0.00000
     16      11.5908      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0395      1.00000
      2      -8.1682      1.00000
      3      -6.7778      1.00000
      4      -4.8348      1.00000
      5      -2.3991      1.00000
      6       0.2788      1.00000
      7       3.4190      0.03082
      8       5.6504     -0.00000
      9       6.5623     -0.00000
     10       6.8294     -0.00000
     11       7.0729     -0.00000
     12       8.0203     -0.00000
     13       9.4821      0.00000
     14       9.6608      0.00000
     15       9.6997      0.00000
     16      11.5862      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0395      1.00000
      2      -8.1682      1.00000
      3      -6.7779      1.00000
      4      -4.8348      1.00000
      5      -2.3992      1.00000
      6       0.2788      1.00000
      7       3.4190      0.03077
      8       5.6504     -0.00000
      9       6.5621     -0.00000
     10       6.8295     -0.00000
     11       7.0729     -0.00000
     12       8.0203     -0.00000
     13       9.4434      0.00000
     14       9.6316      0.00000
     15       9.7709      0.00000
     16      11.7039      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6826      1.00000
      2      -5.8068      1.00000
      3      -4.4056      1.00000
      4      -2.4645      1.00000
      5      -0.1403      1.00000
      6       0.8485      1.00000
      7       1.7952      1.00000
      8       2.8224      1.00323
      9       3.3392      0.23926
     10       5.0923     -0.00000
     11       5.8177     -0.00000
     12       7.3228     -0.00000
     13       8.4996      0.00000
     14       8.8634      0.00000
     15       9.6041      0.00000
     16      10.8563      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6826      1.00000
      2      -5.8067      1.00000
      3      -4.4056      1.00000
      4      -2.4645      1.00000
      5      -0.1402      1.00000
      6       0.8486      1.00000
      7       1.7952      1.00000
      8       2.8224      1.00323
      9       3.3393      0.23877
     10       5.0923     -0.00000
     11       5.8177     -0.00000
     12       7.3230     -0.00000
     13       8.5293      0.00000
     14       8.8747      0.00000
     15       9.6202      0.00000
     16      10.9175      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6826      1.00000
      2      -5.8067      1.00000
      3      -4.4056      1.00000
      4      -2.4645      1.00000
      5      -0.1403      1.00000
      6       0.8485      1.00000
      7       1.7953      1.00000
      8       2.8226      1.00325
      9       3.3392      0.23930
     10       5.0923     -0.00000
     11       5.8176     -0.00000
     12       7.3229     -0.00000
     13       8.6140      0.00000
     14       8.7557      0.00000
     15       9.7372      0.00000
     16      10.9098      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3772      1.00000
      2      -3.3528      1.00000
      3      -2.5139      1.00000
      4      -2.4926      1.00000
      5      -1.3472      1.00000
      6      -0.9475      1.00000
      7       0.6690      1.00000
      8       1.4073      1.00000
      9       3.3964      0.07179
     10       3.5347     -0.03453
     11       5.6751     -0.00000
     12       6.0140     -0.00000
     13       8.4725      0.00000
     14       8.8379      0.00000
     15      10.6971      0.00000
     16      11.3146      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3771      1.00000
      2      -3.3528      1.00000
      3      -2.5139      1.00000
      4      -2.4926      1.00000
      5      -1.3471      1.00000
      6      -0.9474      1.00000
      7       0.6690      1.00000
      8       1.4074      1.00000
      9       3.3966      0.07118
     10       3.5347     -0.03453
     11       5.6752     -0.00000
     12       6.0142     -0.00000
     13       8.5303      0.00000
     14       8.8161      0.00000
     15      10.9285      0.00000
     16      11.1549      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3772      1.00000
      2      -3.3527      1.00000
      3      -2.5140      1.00000
      4      -2.4925      1.00000
      5      -1.3472      1.00000
      6      -0.9475      1.00000
      7       0.6690      1.00000
      8       1.4075      1.00000
      9       3.3965      0.07144
     10       3.5347     -0.03452
     11       5.6751     -0.00000
     12       6.0140     -0.00000
     13       8.4244      0.00000
     14       8.8879      0.00000
     15      10.7176      0.00000
     16      11.5136      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5098      1.00000
      2      -8.6395      1.00000
      3      -7.2519      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1845      1.00000
      7       3.0099      1.03429
      8       5.8265     -0.00000
      9       6.5899     -0.00000
     10       8.5621     -0.00000
     11       8.6887     -0.00000
     12       9.3301      0.00000
     13       9.5778      0.00000
     14       9.5867      0.00000
     15       9.8090      0.00000
     16      10.5396      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5098      1.00000
      2      -8.6395      1.00000
      3      -7.2519      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1845      1.00000
      7       3.0099      1.03429
      8       5.8267     -0.00000
      9       6.5898     -0.00000
     10       8.5632     -0.00000
     11       8.6944     -0.00000
     12       9.3337      0.00000
     13       9.5478      0.00000
     14       9.6238      0.00000
     15       9.8465      0.00000
     16      11.0634      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5098      1.00000
      2      -8.6395      1.00000
      3      -7.2519      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1845      1.00000
      7       3.0099      1.03429
      8       5.8264     -0.00000
      9       6.5898     -0.00000
     10       8.5622     -0.00000
     11       8.6872     -0.00000
     12       9.3292      0.00000
     13       9.5168      0.00000
     14       9.6398      0.00000
     15       9.8047      0.00000
     16      10.6406      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5383     -0.03410
      8       4.4506     -0.00000
      9       5.1169     -0.00000
     10       5.8766     -0.00000
     11       6.9360     -0.00000
     12       7.4455     -0.00000
     13       7.9435      0.00000
     14       8.0930      0.00000
     15       8.2646      0.00000
     16      10.0408      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5383     -0.03410
      8       4.4507     -0.00000
      9       5.1172     -0.00000
     10       5.8766     -0.00000
     11       6.9370     -0.00000
     12       7.4456     -0.00000
     13       7.9184      0.00000
     14       8.2103      0.00000
     15       8.2745      0.00000
     16       9.1660      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6095      1.00000
      7       3.5384     -0.03410
      8       4.4507     -0.00000
      9       5.1170     -0.00000
     10       5.8766     -0.00000
     11       6.9368     -0.00000
     12       7.4457     -0.00000
     13       7.9632      0.00000
     14       8.1878      0.00000
     15       8.2014      0.00000
     16       9.8317      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6095      1.00000
      7       3.5383     -0.03410
      8       4.4507     -0.00000
      9       5.1170     -0.00000
     10       5.8766     -0.00000
     11       6.9364     -0.00000
     12       7.4455     -0.00000
     13       7.9223      0.00000
     14       8.1507      0.00000
     15       8.2243      0.00000
     16       9.4760      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5384     -0.03410
      8       4.4507     -0.00000
      9       5.1169     -0.00000
     10       5.8766     -0.00000
     11       6.9360     -0.00000
     12       7.4456     -0.00000
     13       7.9402      0.00000
     14       8.1169      0.00000
     15       8.2104      0.00000
     16       9.4989      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7537      1.00000
      3      -5.3556      1.00000
      4      -3.4089      1.00000
      5      -0.9801      1.00000
      6       1.6096      1.00000
      7       3.5383     -0.03410
      8       4.4507     -0.00000
      9       5.1171     -0.00000
     10       5.8766     -0.00000
     11       6.9366     -0.00000
     12       7.4455     -0.00000
     13       7.9772      0.00000
     14       8.1784      0.00000
     15       8.2162      0.00000
     16      10.1182      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7944      1.00000
      2      -3.9174      1.00000
      3      -2.5219      1.00000
      4      -1.0318      1.00000
      5      -0.7053      1.00000
      6      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2214      1.00000
      9       3.3361      0.24823
     10       4.4849     -0.00000
     11       5.4263     -0.00000
     12       6.2335     -0.00000
     13       7.2160      0.00000
     14       7.7875      0.00000
     15       8.0549      0.00000
     16       8.4812      0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7944      1.00000
      2      -3.9173      1.00000
      3      -2.5219      1.00000
      4      -1.0318      1.00000
      5      -0.7053      1.00000
      6      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2214      1.00000
      9       3.3362      0.24781
     10       4.4849     -0.00000
     11       5.4265     -0.00000
     12       6.2336     -0.00000
     13       7.1463      0.00000
     14       7.9688      0.00000
     15       8.0916      0.00000
     16       8.3063      0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7944      1.00000
      2      -3.9174      1.00000
      3      -2.5220      1.00000
      4      -1.0318      1.00000
      5      -0.7053      1.00000
      6      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2216      1.00000
      9       3.3362      0.24790
     10       4.4849     -0.00000
     11       5.4266     -0.00000
     12       6.2335     -0.00000
     13       7.1097      0.00000
     14       7.7692      0.00000
     15       8.1997      0.00000
     16       8.8126      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7944      1.00000
      2      -3.9174      1.00000
      3      -2.5220      1.00000
      4      -1.0318      1.00000
      5      -0.7053      1.00000
      6      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2213      1.00000
      9       3.3361      0.24812
     10       4.4849     -0.00000
     11       5.4264     -0.00000
     12       6.2337     -0.00000
     13       7.1027      0.00000
     14       7.9550      0.00000
     15       8.0002      0.00000
     16       8.4485      0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7944      1.00000
      2      -3.9173      1.00000
      3      -2.5220      1.00000
      4      -1.0318      1.00000
      5      -0.7053      1.00000
      6      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2216      1.00000
      9       3.3362      0.24805
     10       4.4850     -0.00000
     11       5.4265     -0.00000
     12       6.2336     -0.00000
     13       7.1549      0.00000
     14       7.7744      0.00000
     15       8.1229      0.00000
     16       8.4687      0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7944      1.00000
      2      -3.9174      1.00000
      3      -2.5219      1.00000
      4      -1.0318      1.00000
      5      -0.7053      1.00000
      6      -0.1445      1.00000
      7       1.2570      1.00000
      8       2.2214      1.00000
      9       3.3362      0.24784
     10       4.4850     -0.00000
     11       5.4264     -0.00000
     12       6.2336     -0.00000
     13       7.1321      0.00000
     14       7.7519      0.00000
     15       8.2054      0.00000
     16       8.4189      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2746      1.00000
      2      -4.3937      1.00000
      3      -2.9899      1.00000
      4      -1.0769      1.00000
      5       1.1307      1.00000
      6       2.0600      1.00000
      7       2.2249      1.00000
      8       2.9223      1.01628
      9       3.4000      0.06434
     10       4.1954     -0.00000
     11       4.4670     -0.00000
     12       4.8073     -0.00000
     13       6.2616      0.00000
     14       6.8896      0.00000
     15       7.2102      0.00000
     16       8.7174      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2746      1.00000
      2      -4.3937      1.00000
      3      -2.9899      1.00000
      4      -1.0768      1.00000
      5       1.1307      1.00000
      6       2.0601      1.00000
      7       2.2248      1.00000
      8       2.9222      1.01624
      9       3.4000      0.06428
     10       4.1955     -0.00000
     11       4.4670     -0.00000
     12       4.8073     -0.00000
     13       6.6756      0.00000
     14       6.7551      0.00000
     15       6.9963      0.00000
     16       8.6753      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2746      1.00000
      2      -4.3938      1.00000
      3      -2.9900      1.00000
      4      -1.0769      1.00000
      5       1.1305      1.00000
      6       2.0601      1.00000
      7       2.2248      1.00000
      8       2.9222      1.01626
      9       3.4002      0.06368
     10       4.1956     -0.00000
     11       4.4670     -0.00000
     12       4.8073     -0.00000
     13       6.2913      0.00000
     14       7.0563      0.00000
     15       7.0921      0.00000
     16       8.6392      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9909      1.00000
      2      -1.9692      1.00000
      3      -1.1290      1.00000
      4      -1.1025      1.00000
      5       0.0222      1.00000
      6       0.4098      1.00000
      7       1.6767      1.00000
      8       1.9044      1.00000
      9       2.5117      1.00000
     10       2.5489      1.00000
     11       4.1891     -0.00000
     12       5.1619     -0.00000
     13       5.2220      0.00000
     14       6.1826      0.00000
     15       7.1464      0.00000
     16       7.1971      0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9909      1.00000
      2      -1.9692      1.00000
      3      -1.1290      1.00000
      4      -1.1024      1.00000
      5       0.0223      1.00000
      6       0.4098      1.00000
      7       1.6767      1.00000
      8       1.9043      1.00000
      9       2.5116      1.00000
     10       2.5489      1.00000
     11       4.1891     -0.00000
     12       5.1624     -0.00000
     13       5.2260      0.00000
     14       6.2851      0.00000
     15       7.0507      0.00000
     16       7.1731      0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9910      1.00000
      2      -1.9691      1.00000
      3      -1.1289      1.00000
      4      -1.1025      1.00000
      5       0.0222      1.00000
      6       0.4098      1.00000
      7       1.6767      1.00000
      8       1.9043      1.00000
      9       2.5118      1.00000
     10       2.5491      1.00000
     11       4.1890     -0.00000
     12       5.1263     -0.00000
     13       5.2490      0.00000
     14       6.2199      0.00000
     15       7.1150      0.00000
     16       7.1844      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
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.498  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.769  23.498   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.287 -61.577   0.000  -0.090   0.001  -0.000  -0.021  -0.000
-61.577  32.890  -0.000   0.037  -0.000   0.000   0.013   0.000
  0.000  -0.000   2.076   0.000  -0.000  -0.322  -0.000   0.000
 -0.090   0.037   0.000   1.760  -0.000  -0.000  -0.270   0.000
  0.001  -0.000  -0.000  -0.000   2.076   0.000   0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.021   0.013  -0.000  -0.270   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.004   0.002  -0.001  -0.002  -0.001   0.000   0.000   0.000
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000
 -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.002   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time     52.8268: real time     53.0255
    FORNL :  cpu time      0.2287: real time      0.2305
    FORCOR:  cpu time      1.2512: real time      1.2543
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.960E-03 -.276E-03 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.960E-03 0.273E-03 -.123E+01
   -.489E-03 -.496E-04 0.915E+02   -.421E-14 0.426E-14 -.913E+02   0.432E-03 0.991E-04 -.707E-01
   -.272E-03 -.340E-03 0.316E-03   -.131E-12 -.813E-13 0.585E-11   0.293E-03 0.346E-03 -.452E-03
   -.138E-03 0.268E-03 -.915E+02   0.138E-12 0.792E-13 0.913E+02   0.186E-03 -.222E-03 0.720E-01
   -.611E-03 0.115E-02 -.183E+03   -.486E-13 -.245E-13 0.182E+03   0.655E-03 -.127E-02 0.123E+01
 -----------------------------------------------------------------------------------------------
   -.579E-03 0.793E-03 -.174E-02   0.439E-14 0.346E-14 0.284E-13   0.605E-03 -.775E-03 0.160E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000008     -0.000006     -0.152714
      0.00000      0.00000      2.33311        -0.000075      0.000050      0.104927
      1.42873      0.82488      4.66621         0.000009      0.000001     -0.000046
      2.85746      1.64976      6.99932         0.000036      0.000054     -0.104559
      0.00000      0.00000      9.33242         0.000023     -0.000099      0.152392
 -----------------------------------------------------------------------------------
    total drift:                                0.000046     -0.000005     -0.000095


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82057551 eV

  energy  without entropy=      -13.81786443  energy(sigma->0) =      -13.81967182
 


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


    POTLOK:  cpu time      1.2536: real time      1.2567


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.165E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.7624: real time      0.7941
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2561: real time      1.2591
    EDDIAG:  cpu time     78.0986: real time     78.3869
    CHARGE:  cpu time      0.0970: real time      0.0975
 writing wavefunctions
     LOOP+:  cpu time   2531.1404: real time   2540.8389


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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time     78.1249: real time     78.4140
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.4820: real time     79.7753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3751778E-03  (-0.1357499E-02)
 number of electron      15.0000000 magnetization      -0.0001694
 augmentation part       -0.0001666 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.89564282
  -exchange      EXHF   =        33.29843698
  -V(xc)+E(xc)   XCENC  =       -83.53436918
  PAW double counting   =    100012.12872617   -99911.16925123
  entropy T*S    EENTRO =        -0.00228843
  eigenvalues    EBANDS =       -34.97115559
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82019172 eV

  energy without entropy =      -13.81790329  energy(sigma->0) =      -13.81942891
  exchange ACFDT corr.  =        -0.00898755  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7997: real time      0.8013
    TRIAL :  cpu time     78.4979: real time     78.7962
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.8552: real time     80.1571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8835388E-03  (-0.8310800E-03)
 number of electron      15.0000000 magnetization      -0.0001737
 augmentation part       -0.0001596 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.40425117
  -exchange      EXHF   =        33.29591439
  -V(xc)+E(xc)   XCENC  =       -83.53530435
  PAW double counting   =    100007.76403297   -99906.80442999
  entropy T*S    EENTRO =        -0.00228167
  eigenvalues    EBANDS =       -35.46008314
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82107526 eV

  energy without entropy =      -13.81879359  energy(sigma->0) =      -13.82031471
  exchange ACFDT corr.  =        -0.00903051  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time     78.2274: real time     78.5251
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.5838: real time     79.8852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5558790E-03  (-0.3446542E-03)
 number of electron      15.0000000 magnetization      -0.0001784
 augmentation part       -0.0001579 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.10658250
  -exchange      EXHF   =        33.29385194
  -V(xc)+E(xc)   XCENC  =       -83.53607510
  PAW double counting   =    100008.23620302   -99907.27658215
  entropy T*S    EENTRO =        -0.00225295
  eigenvalues    EBANDS =       -35.75549913
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82163114 eV

  energy without entropy =      -13.81937819  energy(sigma->0) =      -13.82088016
  exchange ACFDT corr.  =        -0.00900388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time     78.5215: real time     78.8193
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.8754: real time     80.1768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2000988E-03  (-0.1913110E-03)
 number of electron      15.0000000 magnetization      -0.0001830
 augmentation part       -0.0001609 magnetization      -0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.14758547
  -exchange      EXHF   =        33.29338393
  -V(xc)+E(xc)   XCENC  =       -83.53628400
  PAW double counting   =    100012.49412230   -99911.53453108
  entropy T*S    EENTRO =        -0.00223581
  eigenvalues    EBANDS =       -35.71401841
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82183124 eV

  energy without entropy =      -13.81959543  energy(sigma->0) =      -13.82108597
  exchange ACFDT corr.  =        -0.00894001  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time     78.3729: real time     78.6679
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.7280: real time     80.0266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183541E-03  (-0.9825690E-04)
 number of electron      15.0000000 magnetization      -0.0001874
 augmentation part       -0.0001652 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.27148016
  -exchange      EXHF   =        33.29386775
  -V(xc)+E(xc)   XCENC  =       -83.53615166
  PAW double counting   =    100018.62379737   -99917.66429883
  entropy T*S    EENTRO =        -0.00224181
  eigenvalues    EBANDS =       -35.59078270
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82194959 eV

  energy without entropy =      -13.81970778  energy(sigma->0) =      -13.82120232
  exchange ACFDT corr.  =        -0.00891301  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7962: real time      0.7979
    TRIAL :  cpu time     78.0561: real time     78.3492
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0979: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.4105: real time     79.7074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7201994E-04  (-0.6605620E-04)
 number of electron      15.0000000 magnetization      -0.0001916
 augmentation part       -0.0001679 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.30614791
  -exchange      EXHF   =        33.29445191
  -V(xc)+E(xc)   XCENC  =       -83.53597481
  PAW double counting   =    100025.39148446   -99924.43206263
  entropy T*S    EENTRO =        -0.00225396
  eigenvalues    EBANDS =       -35.55686527
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82202161 eV

  energy without entropy =      -13.81976765  energy(sigma->0) =      -13.82127029
  exchange ACFDT corr.  =        -0.00891125  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time     78.5379: real time     78.8385
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.8935: real time     80.1978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3972695E-04  (-0.2564827E-04)
 number of electron      15.0000000 magnetization      -0.0001958
 augmentation part       -0.0001676 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.28828309
  -exchange      EXHF   =        33.29485894
  -V(xc)+E(xc)   XCENC  =       -83.53584792
  PAW double counting   =    100031.97302889   -99931.01363319
  entropy T*S    EENTRO =        -0.00225609
  eigenvalues    EBANDS =       -35.57526545
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82206134 eV

  energy without entropy =      -13.81980525  energy(sigma->0) =      -13.82130931
  exchange ACFDT corr.  =        -0.00891960  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time     78.4756: real time     78.7742
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.8312: real time     80.1334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856073E-04  (-0.1757958E-04)
 number of electron      15.0000000 magnetization      -0.0002001
 augmentation part       -0.0001648 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.29374156
  -exchange      EXHF   =        33.29512058
  -V(xc)+E(xc)   XCENC  =       -83.53576057
  PAW double counting   =    100039.19630522   -99938.23690566
  entropy T*S    EENTRO =        -0.00224931
  eigenvalues    EBANDS =       -35.57017626
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82207990 eV

  energy without entropy =      -13.81983059  energy(sigma->0) =      -13.82133013
  exchange ACFDT corr.  =        -0.00891911  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time     78.5231: real time     78.8207
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.8789: real time     80.1802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238600E-04  (-0.1142648E-04)
 number of electron      15.0000000 magnetization      -0.0002043
 augmentation part       -0.0001609 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.32103880
  -exchange      EXHF   =        33.29522761
  -V(xc)+E(xc)   XCENC  =       -83.53572205
  PAW double counting   =    100046.89104635   -99945.93166324
  entropy T*S    EENTRO =        -0.00224254
  eigenvalues    EBANDS =       -35.54302729
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82209229 eV

  energy without entropy =      -13.81984975  energy(sigma->0) =      -13.82134477
  exchange ACFDT corr.  =        -0.00890952  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4590
    SETDIJ:  cpu time      0.7984: real time      0.8001
    TRIAL :  cpu time     78.4971: real time     78.7953
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.3783: real time     78.6770
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time    158.2314: real time    158.8320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8215452E-05  (-0.5616565E-05)
 number of electron      15.0000000 magnetization      -0.0002084
 augmentation part       -0.0001573 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.74395020
  -Hartree energ DENC   =      -703.33075121
  -exchange      EXHF   =        33.29507580
  -V(xc)+E(xc)   XCENC  =       -83.53573773
  PAW double counting   =    100054.40879121   -99953.44940308
  entropy T*S    EENTRO =        -0.00223956
  eigenvalues    EBANDS =       -35.53327399
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82210050 eV

  energy without entropy =      -13.81986095  energy(sigma->0) =      -13.82135398
  exchange ACFDT corr.  =        -0.00890018  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0088


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8945       2 -69.7847       3 -69.8537       4 -69.7870       5 -69.9018
 
 
 
 E-fermi :   3.2734     XC(G=0):  -5.1165     alpha+bet : -8.9779

 Fermi energy:         3.2734288511

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9127      1.00000
      2     -10.0359      1.00000
      3      -8.6629      1.00000
      4      -6.7461      1.00000
      5      -4.3351      1.00000
      6      -1.5976      1.00000
      7       1.6150      1.00000
      8       4.6544     -0.00000
      9       5.4291     -0.00000
     10       7.9374     -0.00000
     11       8.0032     -0.00000
     12      11.9013      0.00000
     13      12.1916      0.00000
     14      16.0699      0.00000
     15      16.3319      0.00000
     16      16.7441      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4433      1.00000
      2      -9.5655      1.00000
      3      -8.1899      1.00000
      4      -6.2694      1.00000
      5      -3.8493      1.00000
      6      -1.1251      1.00000
      7       2.0929      1.00000
      8       5.0615     -0.00000
      9       5.8203     -0.00000
     10       8.3067     -0.00000
     11       8.3664     -0.00000
     12      11.3349      0.00000
     13      11.7965      0.00000
     14      12.3108      0.00000
     15      12.6755      0.00000
     16      13.1651      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4433      1.00000
      2      -9.5655      1.00000
      3      -8.1899      1.00000
      4      -6.2694      1.00000
      5      -3.8493      1.00000
      6      -1.1251      1.00000
      7       2.0929      1.00000
      8       5.0615     -0.00000
      9       5.8203     -0.00000
     10       8.3067     -0.00000
     11       8.3664     -0.00000
     12      11.3349      0.00000
     13      11.7970      0.00000
     14      12.3109      0.00000
     15      12.6769      0.00000
     16      13.1757      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4433      1.00000
      2      -9.5655      1.00000
      3      -8.1899      1.00000
      4      -6.2694      1.00000
      5      -3.8493      1.00000
      6      -1.1251      1.00000
      7       2.0929      1.00000
      8       5.0615     -0.00000
      9       5.8203     -0.00000
     10       8.3067     -0.00000
     11       8.3664     -0.00000
     12      11.3349      0.00000
     13      11.7962      0.00000
     14      12.3092      0.00000
     15      12.6720      0.00000
     16      13.1617      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0339      1.00000
      2      -8.1528      1.00000
      3      -6.7691      1.00000
      4      -4.8391      1.00000
      5      -2.4003      1.00000
      6       0.2792      1.00000
      7       3.4191      0.03217
      8       5.6527     -0.00000
      9       6.5596     -0.00000
     10       6.8400     -0.00000
     11       7.0668     -0.00000
     12       8.0292     -0.00000
     13       9.4180      0.00000
     14       9.5969      0.00000
     15       9.8129      0.00000
     16      11.6189      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0339      1.00000
      2      -8.1528      1.00000
      3      -6.7691      1.00000
      4      -4.8391      1.00000
      5      -2.4003      1.00000
      6       0.2792      1.00000
      7       3.4191      0.03217
      8       5.6527     -0.00000
      9       6.5596     -0.00000
     10       6.8400     -0.00000
     11       7.0668     -0.00000
     12       8.0292     -0.00000
     13       9.4181      0.00000
     14       9.5974      0.00000
     15       9.8130      0.00000
     16      11.6010      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0339      1.00000
      2      -8.1528      1.00000
      3      -6.7691      1.00000
      4      -4.8391      1.00000
      5      -2.4003      1.00000
      6       0.2792      1.00000
      7       3.4191      0.03219
      8       5.6527     -0.00000
      9       6.5596     -0.00000
     10       6.8400     -0.00000
     11       7.0668     -0.00000
     12       8.0292     -0.00000
     13       9.4175      0.00000
     14       9.5971      0.00000
     15       9.8133      0.00000
     16      11.6013      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6769      1.00000
      2      -5.7910      1.00000
      3      -4.3964      1.00000
      4      -2.4692      1.00000
      5      -0.1404      1.00000
      6       0.8546      1.00000
      7       1.8075      1.00000
      8       2.8259      1.00339
      9       3.3484      0.21214
     10       5.0876     -0.00000
     11       5.8165     -0.00000
     12       7.3215     -0.00000
     13       8.3681     -0.00000
     14       8.9622      0.00000
     15       9.5844      0.00000
     16      10.9289      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6769      1.00000
      2      -5.7910      1.00000
      3      -4.3964      1.00000
      4      -2.4692      1.00000
      5      -0.1404      1.00000
      6       0.8546      1.00000
      7       1.8075      1.00000
      8       2.8259      1.00339
      9       3.3484      0.21208
     10       5.0877     -0.00000
     11       5.8165     -0.00000
     12       7.3215     -0.00000
     13       8.3718     -0.00000
     14       8.9628      0.00000
     15       9.5831      0.00000
     16      11.0014      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6769      1.00000
      2      -5.7909      1.00000
      3      -4.3964      1.00000
      4      -2.4692      1.00000
      5      -0.1404      1.00000
      6       0.8546      1.00000
      7       1.8075      1.00000
      8       2.8259      1.00339
      9       3.3485      0.21169
     10       5.0877     -0.00000
     11       5.8165     -0.00000
     12       7.3216     -0.00000
     13       8.3696     -0.00000
     14       8.9611      0.00000
     15       9.5810      0.00000
     16      10.6787      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3710      1.00000
      2      -3.3473      1.00000
      3      -2.4960      1.00000
      4      -2.4781      1.00000
      5      -1.3364      1.00000
      6      -0.9390      1.00000
      7       0.6638      1.00000
      8       1.4015      1.00000
      9       3.3931      0.08156
     10       3.5354     -0.03462
     11       5.6735     -0.00000
     12       6.0146     -0.00000
     13       8.4096     -0.00000
     14       8.8694      0.00000
     15      10.5011      0.00000
     16      11.0402      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3710      1.00000
      2      -3.3473      1.00000
      3      -2.4960      1.00000
      4      -2.4781      1.00000
      5      -1.3364      1.00000
      6      -0.9390      1.00000
      7       0.6638      1.00000
      8       1.4015      1.00000
      9       3.3931      0.08154
     10       3.5354     -0.03462
     11       5.6735     -0.00000
     12       6.0146     -0.00000
     13       8.4097     -0.00000
     14       8.8652      0.00000
     15      10.4802      0.00000
     16      10.7172      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3710      1.00000
      2      -3.3473      1.00000
      3      -2.4960      1.00000
      4      -2.4781      1.00000
      5      -1.3363      1.00000
      6      -0.9390      1.00000
      7       0.6638      1.00000
      8       1.4016      1.00000
      9       3.3933      0.08113
     10       3.5354     -0.03462
     11       5.6736     -0.00000
     12       6.0146     -0.00000
     13       8.4091     -0.00000
     14       8.8658      0.00000
     15      10.5435      0.00000
     16      11.3776      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5041      1.00000
      2      -8.6241      1.00000
      3      -7.2432      1.00000
      4      -5.3162      1.00000
      5      -2.8817      1.00000
      6      -0.1841      1.00000
      7       3.0099      1.03418
      8       5.8184     -0.00000
      9       6.5842     -0.00000
     10       8.5549     -0.00000
     11       8.6711     -0.00000
     12       9.3143      0.00000
     13       9.4518      0.00000
     14       9.6761      0.00000
     15       9.8790      0.00000
     16      10.5799      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5041      1.00000
      2      -8.6241      1.00000
      3      -7.2432      1.00000
      4      -5.3162      1.00000
      5      -2.8817      1.00000
      6      -0.1841      1.00000
      7       3.0099      1.03418
      8       5.8184     -0.00000
      9       6.5842     -0.00000
     10       8.5549     -0.00000
     11       8.6711     -0.00000
     12       9.3143      0.00000
     13       9.4472      0.00000
     14       9.6757      0.00000
     15       9.8803      0.00000
     16      10.6207      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5041      1.00000
      2      -8.6241      1.00000
      3      -7.2432      1.00000
      4      -5.3162      1.00000
      5      -2.8817      1.00000
      6      -0.1841      1.00000
      7       3.0099      1.03418
      8       5.8184     -0.00000
      9       6.5842     -0.00000
     10       8.5549     -0.00000
     11       8.6711     -0.00000
     12       9.3144      0.00000
     13       9.4495      0.00000
     14       9.6791      0.00000
     15       9.8793      0.00000
     16      10.5807      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6231      1.00000
      2      -6.7380      1.00000
      3      -5.3466      1.00000
      4      -3.4135      1.00000
      5      -0.9813      1.00000
      6       1.6102      1.00000
      7       3.5429     -0.03384
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8858     -0.00000
     11       6.9367     -0.00000
     12       7.4438     -0.00000
     13       7.8332     -0.00000
     14       8.1425     -0.00000
     15       8.2607     -0.00000
     16       9.2771      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6231      1.00000
      2      -6.7380      1.00000
      3      -5.3466      1.00000
      4      -3.4135      1.00000
      5      -0.9813      1.00000
      6       1.6102      1.00000
      7       3.5429     -0.03384
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8858     -0.00000
     11       6.9366     -0.00000
     12       7.4439     -0.00000
     13       7.8269     -0.00000
     14       8.1424     -0.00000
     15       8.2603     -0.00000
     16       9.2779      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6231      1.00000
      2      -6.7380      1.00000
      3      -5.3466      1.00000
      4      -3.4135      1.00000
      5      -0.9813      1.00000
      6       1.6102      1.00000
      7       3.5429     -0.03384
      8       4.4629     -0.00000
      9       5.1221     -0.00000
     10       5.8858     -0.00000
     11       6.9366     -0.00000
     12       7.4439     -0.00000
     13       7.8280     -0.00000
     14       8.1442     -0.00000
     15       8.2598     -0.00000
     16       9.2699      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6231      1.00000
      2      -6.7380      1.00000
      3      -5.3466      1.00000
      4      -3.4135      1.00000
      5      -0.9813      1.00000
      6       1.6102      1.00000
      7       3.5428     -0.03384
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8858     -0.00000
     11       6.9366     -0.00000
     12       7.4439     -0.00000
     13       7.8299     -0.00000
     14       8.1455     -0.00000
     15       8.2614     -0.00000
     16      10.1115      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6231      1.00000
      2      -6.7380      1.00000
      3      -5.3466      1.00000
      4      -3.4135      1.00000
      5      -0.9813      1.00000
      6       1.6102      1.00000
      7       3.5429     -0.03384
      8       4.4629     -0.00000
      9       5.1221     -0.00000
     10       5.8858     -0.00000
     11       6.9366     -0.00000
     12       7.4439     -0.00000
     13       7.8243     -0.00000
     14       8.1426     -0.00000
     15       8.2595     -0.00000
     16       9.2858      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6231      1.00000
      2      -6.7380      1.00000
      3      -5.3466      1.00000
      4      -3.4135      1.00000
      5      -0.9813      1.00000
      6       1.6102      1.00000
      7       3.5429     -0.03384
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8858     -0.00000
     11       6.9366     -0.00000
     12       7.4439     -0.00000
     13       7.8262     -0.00000
     14       8.1441     -0.00000
     15       8.2597     -0.00000
     16       9.6509      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9012      1.00000
      3      -2.5124      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1308      1.00000
      7       1.2635      1.00000
      8       2.2220      1.00000
      9       3.3314      0.26952
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0869     -0.00000
     14       7.7515     -0.00000
     15       8.1426     -0.00000
     16       8.5476     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9012      1.00000
      3      -2.5123      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1307      1.00000
      7       1.2635      1.00000
      8       2.2220      1.00000
      9       3.3315      0.26942
     10       4.4856     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0864     -0.00000
     14       7.7497     -0.00000
     15       8.1424     -0.00000
     16       8.5421     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7886      1.00000
      2      -3.9012      1.00000
      3      -2.5123      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1307      1.00000
      7       1.2635      1.00000
      8       2.2221      1.00000
      9       3.3315      0.26893
     10       4.4857     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0867     -0.00000
     14       7.7498     -0.00000
     15       8.1424     -0.00000
     16       8.5460     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9012      1.00000
      3      -2.5123      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1308      1.00000
      7       1.2635      1.00000
      8       2.2220      1.00000
      9       3.3314      0.26952
     10       4.4856     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0866     -0.00000
     14       7.7497     -0.00000
     15       8.1427     -0.00000
     16       8.5420     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7886      1.00000
      2      -3.9012      1.00000
      3      -2.5123      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1307      1.00000
      7       1.2635      1.00000
      8       2.2221      1.00000
      9       3.3315      0.26895
     10       4.4857     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0873     -0.00000
     14       7.7502     -0.00000
     15       8.1430     -0.00000
     16       8.5415     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9012      1.00000
      3      -2.5124      1.00000
      4      -1.0257      1.00000
      5      -0.7074      1.00000
      6      -0.1307      1.00000
      7       1.2635      1.00000
      8       2.2220      1.00000
      9       3.3315      0.26941
     10       4.4856     -0.00000
     11       5.4261     -0.00000
     12       6.2381     -0.00000
     13       7.0864     -0.00000
     14       7.7502     -0.00000
     15       8.1431     -0.00000
     16       8.5446     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2689      1.00000
      2      -4.3776      1.00000
      3      -2.9806      1.00000
      4      -1.0814      1.00000
      5       1.1312      1.00000
      6       2.0662      1.00000
      7       2.2313      1.00000
      8       2.9337      1.01823
      9       3.4162      0.03790
     10       4.2042     -0.00000
     11       4.4712     -0.00000
     12       4.8141     -0.00000
     13       6.2198     -0.00000
     14       6.8609     -0.00000
     15       7.2566     -0.00000
     16       8.7399      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2689      1.00000
      2      -4.3776      1.00000
      3      -2.9805      1.00000
      4      -1.0814      1.00000
      5       1.1312      1.00000
      6       2.0662      1.00000
      7       2.2313      1.00000
      8       2.9337      1.01823
      9       3.4161      0.03803
     10       4.2041     -0.00000
     11       4.4712     -0.00000
     12       4.8141     -0.00000
     13       6.2210     -0.00000
     14       6.8695     -0.00000
     15       7.2669     -0.00000
     16       8.8149      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2689      1.00000
      2      -4.3776      1.00000
      3      -2.9805      1.00000
      4      -1.0814      1.00000
      5       1.1312      1.00000
      6       2.0662      1.00000
      7       2.2313      1.00000
      8       2.9337      1.01823
      9       3.4161      0.03802
     10       4.2041     -0.00000
     11       4.4712     -0.00000
     12       4.8141     -0.00000
     13       6.2199     -0.00000
     14       6.8606     -0.00000
     15       7.2568     -0.00000
     16       8.7339      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9847      1.00000
      2      -1.9637      1.00000
      3      -1.1146      1.00000
      4      -1.0836      1.00000
      5       0.0334      1.00000
      6       0.4179      1.00000
      7       1.6826      1.00000
      8       1.9021      1.00000
      9       2.5243      1.00000
     10       2.5465      1.00000
     11       4.1935     -0.00000
     12       5.0707     -0.00000
     13       5.2543     -0.00000
     14       6.1625     -0.00000
     15       7.0585     -0.00000
     16       7.3470     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9847      1.00000
      2      -1.9637      1.00000
      3      -1.1146      1.00000
      4      -1.0836      1.00000
      5       0.0334      1.00000
      6       0.4179      1.00000
      7       1.6826      1.00000
      8       1.9021      1.00000
      9       2.5244      1.00000
     10       2.5465      1.00000
     11       4.1935     -0.00000
     12       5.0700     -0.00000
     13       5.2539     -0.00000
     14       6.1625     -0.00000
     15       7.0602     -0.00000
     16       7.3577     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9847      1.00000
      2      -1.9637      1.00000
      3      -1.1146      1.00000
      4      -1.0836      1.00000
      5       0.0335      1.00000
      6       0.4179      1.00000
      7       1.6826      1.00000
      8       1.9021      1.00000
      9       2.5243      1.00000
     10       2.5466      1.00000
     11       4.1935     -0.00000
     12       5.0702     -0.00000
     13       5.2538     -0.00000
     14       6.1623     -0.00000
     15       7.0587     -0.00000
     16       7.3438     -0.00000
 Fermi energy:         3.2734288511

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9128      1.00000
      2     -10.0360      1.00000
      3      -8.6630      1.00000
      4      -6.7462      1.00000
      5      -4.3351      1.00000
      6      -1.5977      1.00000
      7       1.6149      1.00000
      8       4.6544     -0.00000
      9       5.4291     -0.00000
     10       7.9374     -0.00000
     11       8.0032     -0.00000
     12      11.9011      0.00000
     13      12.1914      0.00000
     14      16.0800      0.00000
     15      16.4284      0.00000
     16      16.8551      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4433      1.00000
      2      -9.5656      1.00000
      3      -8.1900      1.00000
      4      -6.2696      1.00000
      5      -3.8494      1.00000
      6      -1.1251      1.00000
      7       2.0929      1.00000
      8       5.0615     -0.00000
      9       5.8203     -0.00000
     10       8.3067     -0.00000
     11       8.3663     -0.00000
     12      11.3348      0.00000
     13      11.7994      0.00000
     14      12.3096      0.00000
     15      12.6795      0.00000
     16      13.2469      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4433      1.00000
      2      -9.5656      1.00000
      3      -8.1900      1.00000
      4      -6.2696      1.00000
      5      -3.8494      1.00000
      6      -1.1251      1.00000
      7       2.0929      1.00000
      8       5.0615     -0.00000
      9       5.8203     -0.00000
     10       8.3067     -0.00000
     11       8.3663     -0.00000
     12      11.3348      0.00000
     13      11.7962      0.00000
     14      12.3116      0.00000
     15      12.6793      0.00000
     16      13.2166      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4433      1.00000
      2      -9.5656      1.00000
      3      -8.1900      1.00000
      4      -6.2696      1.00000
      5      -3.8494      1.00000
      6      -1.1251      1.00000
      7       2.0929      1.00000
      8       5.0615     -0.00000
      9       5.8203     -0.00000
     10       8.3067     -0.00000
     11       8.3663     -0.00000
     12      11.3348      0.00000
     13      11.7963      0.00000
     14      12.3100      0.00000
     15      12.6727      0.00000
     16      13.1536      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0340      1.00000
      2      -8.1529      1.00000
      3      -6.7692      1.00000
      4      -4.8392      1.00000
      5      -2.4004      1.00000
      6       0.2791      1.00000
      7       3.4191      0.03220
      8       5.6526     -0.00000
      9       6.5595     -0.00000
     10       6.8399     -0.00000
     11       7.0667     -0.00000
     12       8.0290     -0.00000
     13       9.4178      0.00000
     14       9.5967      0.00000
     15       9.8127      0.00000
     16      11.6122      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0340      1.00000
      2      -8.1529      1.00000
      3      -6.7692      1.00000
      4      -4.8392      1.00000
      5      -2.4004      1.00000
      6       0.2791      1.00000
      7       3.4191      0.03220
      8       5.6526     -0.00000
      9       6.5596     -0.00000
     10       6.8399     -0.00000
     11       7.0667     -0.00000
     12       8.0291     -0.00000
     13       9.4177      0.00000
     14       9.5972      0.00000
     15       9.8130      0.00000
     16      11.5894      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0340      1.00000
      2      -8.1529      1.00000
      3      -6.7692      1.00000
      4      -4.8392      1.00000
      5      -2.4004      1.00000
      6       0.2791      1.00000
      7       3.4191      0.03219
      8       5.6526     -0.00000
      9       6.5595     -0.00000
     10       6.8399     -0.00000
     11       7.0667     -0.00000
     12       8.0291     -0.00000
     13       9.4177      0.00000
     14       9.5971      0.00000
     15       9.8127      0.00000
     16      11.7103      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6770      1.00000
      2      -5.7911      1.00000
      3      -4.3966      1.00000
      4      -2.4693      1.00000
      5      -0.1405      1.00000
      6       0.8545      1.00000
      7       1.8074      1.00000
      8       2.8258      1.00338
      9       3.3482      0.21284
     10       5.0875     -0.00000
     11       5.8164     -0.00000
     12       7.3215     -0.00000
     13       8.3697     -0.00000
     14       8.9620      0.00000
     15       9.5822      0.00000
     16      10.7194      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6770      1.00000
      2      -5.7910      1.00000
      3      -4.3965      1.00000
      4      -2.4693      1.00000
      5      -0.1405      1.00000
      6       0.8545      1.00000
      7       1.8074      1.00000
      8       2.8258      1.00338
      9       3.3483      0.21260
     10       5.0875     -0.00000
     11       5.8164     -0.00000
     12       7.3215     -0.00000
     13       8.3682     -0.00000
     14       8.9613      0.00000
     15       9.5829      0.00000
     16      10.9941      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6770      1.00000
      2      -5.7910      1.00000
      3      -4.3966      1.00000
      4      -2.4693      1.00000
      5      -0.1405      1.00000
      6       0.8545      1.00000
      7       1.8074      1.00000
      8       2.8259      1.00339
      9       3.3482      0.21287
     10       5.0875     -0.00000
     11       5.8164     -0.00000
     12       7.3215     -0.00000
     13       8.3704     -0.00000
     14       8.9623      0.00000
     15       9.5975      0.00000
     16      10.7744      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3711      1.00000
      2      -3.3474      1.00000
      3      -2.4961      1.00000
      4      -2.4782      1.00000
      5      -1.3365      1.00000
      6      -0.9392      1.00000
      7       0.6637      1.00000
      8       1.4013      1.00000
      9       3.3930      0.08177
     10       3.5353     -0.03462
     11       5.6734     -0.00000
     12       6.0145     -0.00000
     13       8.4093     -0.00000
     14       8.8675      0.00000
     15      10.5654      0.00000
     16      11.3395      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3711      1.00000
      2      -3.3474      1.00000
      3      -2.4961      1.00000
      4      -2.4782      1.00000
      5      -1.3365      1.00000
      6      -0.9392      1.00000
      7       0.6637      1.00000
      8       1.4013      1.00000
      9       3.3931      0.08157
     10       3.5353     -0.03462
     11       5.6735     -0.00000
     12       6.0145     -0.00000
     13       8.4088     -0.00000
     14       8.8645      0.00000
     15      10.5573      0.00000
     16      11.1489      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3711      1.00000
      2      -3.3474      1.00000
      3      -2.4961      1.00000
      4      -2.4782      1.00000
      5      -1.3365      1.00000
      6      -0.9392      1.00000
      7       0.6637      1.00000
      8       1.4013      1.00000
      9       3.3930      0.08172
     10       3.5353     -0.03462
     11       5.6734     -0.00000
     12       6.0145     -0.00000
     13       8.4094     -0.00000
     14       8.8655      0.00000
     15      10.6216      0.00000
     16      11.5098      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.6242      1.00000
      3      -7.2433      1.00000
      4      -5.3163      1.00000
      5      -2.8817      1.00000
      6      -0.1842      1.00000
      7       3.0099      1.03418
      8       5.8183     -0.00000
      9       6.5841     -0.00000
     10       8.5548     -0.00000
     11       8.6711     -0.00000
     12       9.3143      0.00000
     13       9.4499      0.00000
     14       9.6764      0.00000
     15       9.8792      0.00000
     16      10.5812      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.6242      1.00000
      3      -7.2433      1.00000
      4      -5.3163      1.00000
      5      -2.8817      1.00000
      6      -0.1842      1.00000
      7       3.0099      1.03418
      8       5.8183     -0.00000
      9       6.5841     -0.00000
     10       8.5548     -0.00000
     11       8.6711     -0.00000
     12       9.3142      0.00000
     13       9.4498      0.00000
     14       9.6759      0.00000
     15       9.8890      0.00000
     16      10.8036      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5042      1.00000
      2      -8.6242      1.00000
      3      -7.2433      1.00000
      4      -5.3163      1.00000
      5      -2.8817      1.00000
      6      -0.1842      1.00000
      7       3.0099      1.03418
      8       5.8183     -0.00000
      9       6.5841     -0.00000
     10       8.5548     -0.00000
     11       8.6711     -0.00000
     12       9.3142      0.00000
     13       9.4480      0.00000
     14       9.6764      0.00000
     15       9.8794      0.00000
     16      10.6455      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6232      1.00000
      2      -6.7381      1.00000
      3      -5.3468      1.00000
      4      -3.4136      1.00000
      5      -0.9814      1.00000
      6       1.6101      1.00000
      7       3.5428     -0.03385
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8856     -0.00000
     11       6.9366     -0.00000
     12       7.4437     -0.00000
     13       7.8289     -0.00000
     14       8.1430     -0.00000
     15       8.2598     -0.00000
     16       9.9732      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6232      1.00000
      2      -6.7381      1.00000
      3      -5.3467      1.00000
      4      -3.4136      1.00000
      5      -0.9814      1.00000
      6       1.6101      1.00000
      7       3.5428     -0.03385
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8857     -0.00000
     11       6.9366     -0.00000
     12       7.4437     -0.00000
     13       7.8255     -0.00000
     14       8.1425     -0.00000
     15       8.2639     -0.00000
     16       9.2810      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6232      1.00000
      2      -6.7381      1.00000
      3      -5.3468      1.00000
      4      -3.4136      1.00000
      5      -0.9814      1.00000
      6       1.6101      1.00000
      7       3.5428     -0.03385
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8856     -0.00000
     11       6.9366     -0.00000
     12       7.4437     -0.00000
     13       7.8285     -0.00000
     14       8.1434     -0.00000
     15       8.2621     -0.00000
     16       9.8668      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6232      1.00000
      2      -6.7381      1.00000
      3      -5.3468      1.00000
      4      -3.4136      1.00000
      5      -0.9814      1.00000
      6       1.6101      1.00000
      7       3.5428     -0.03385
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8856     -0.00000
     11       6.9366     -0.00000
     12       7.4437     -0.00000
     13       7.8272     -0.00000
     14       8.1429     -0.00000
     15       8.2596     -0.00000
     16       9.4408      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6232      1.00000
      2      -6.7381      1.00000
      3      -5.3467      1.00000
      4      -3.4136      1.00000
      5      -0.9814      1.00000
      6       1.6101      1.00000
      7       3.5428     -0.03385
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8856     -0.00000
     11       6.9366     -0.00000
     12       7.4437     -0.00000
     13       7.8272     -0.00000
     14       8.1451     -0.00000
     15       8.2592     -0.00000
     16       9.4250      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6232      1.00000
      2      -6.7381      1.00000
      3      -5.3467      1.00000
      4      -3.4136      1.00000
      5      -0.9814      1.00000
      6       1.6101      1.00000
      7       3.5428     -0.03385
      8       4.4629     -0.00000
      9       5.1220     -0.00000
     10       5.8857     -0.00000
     11       6.9366     -0.00000
     12       7.4438     -0.00000
     13       7.8362     -0.00000
     14       8.1490     -0.00000
     15       8.2641     -0.00000
     16      10.1233      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7888      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7076      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.27004
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0869     -0.00000
     14       7.7508     -0.00000
     15       8.1429     -0.00000
     16       8.5526     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7075      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.26980
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0865     -0.00000
     14       7.7498     -0.00000
     15       8.1432     -0.00000
     16       8.5437     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7888      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7076      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.26995
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0868     -0.00000
     14       7.7549     -0.00000
     15       8.1528     -0.00000
     16       8.6365      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7888      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7076      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.27000
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0865     -0.00000
     14       7.7496     -0.00000
     15       8.1427     -0.00000
     16       8.5433     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7076      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.27001
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0866     -0.00000
     14       7.7497     -0.00000
     15       8.1437     -0.00000
     16       8.5430     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7887      1.00000
      2      -3.9013      1.00000
      3      -2.5125      1.00000
      4      -1.0258      1.00000
      5      -0.7075      1.00000
      6      -0.1308      1.00000
      7       1.2634      1.00000
      8       2.2219      1.00000
      9       3.3313      0.26980
     10       4.4856     -0.00000
     11       5.4260     -0.00000
     12       6.2381     -0.00000
     13       7.0865     -0.00000
     14       7.7497     -0.00000
     15       8.1424     -0.00000
     16       8.5436     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2690      1.00000
      2      -4.3777      1.00000
      3      -2.9807      1.00000
      4      -1.0815      1.00000
      5       1.1312      1.00000
      6       2.0661      1.00000
      7       2.2312      1.00000
      8       2.9336      1.01823
      9       3.4161      0.03807
     10       4.2041     -0.00000
     11       4.4710     -0.00000
     12       4.8140     -0.00000
     13       6.2196     -0.00000
     14       6.8608     -0.00000
     15       7.2567     -0.00000
     16       8.7157     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2690      1.00000
      2      -4.3777      1.00000
      3      -2.9807      1.00000
      4      -1.0815      1.00000
      5       1.1312      1.00000
      6       2.0661      1.00000
      7       2.2312      1.00000
      8       2.9336      1.01822
      9       3.4161      0.03800
     10       4.2041     -0.00000
     11       4.4710     -0.00000
     12       4.8140     -0.00000
     13       6.2198     -0.00000
     14       6.8611     -0.00000
     15       7.2565     -0.00000
     16       8.7264      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2690      1.00000
      2      -4.3777      1.00000
      3      -2.9807      1.00000
      4      -1.0815      1.00000
      5       1.1311      1.00000
      6       2.0661      1.00000
      7       2.2312      1.00000
      8       2.9336      1.01823
      9       3.4161      0.03790
     10       4.2041     -0.00000
     11       4.4710     -0.00000
     12       4.8139     -0.00000
     13       6.2195     -0.00000
     14       6.8606     -0.00000
     15       7.2554     -0.00000
     16       8.7059     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9848      1.00000
      2      -1.9638      1.00000
      3      -1.1147      1.00000
      4      -1.0837      1.00000
      5       0.0333      1.00000
      6       0.4178      1.00000
      7       1.6825      1.00000
      8       1.9019      1.00000
      9       2.5243      1.00000
     10       2.5464      1.00000
     11       4.1934     -0.00000
     12       5.0698     -0.00000
     13       5.2538     -0.00000
     14       6.1622     -0.00000
     15       7.0581     -0.00000
     16       7.3487     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9848      1.00000
      2      -1.9638      1.00000
      3      -1.1147      1.00000
      4      -1.0837      1.00000
      5       0.0333      1.00000
      6       0.4178      1.00000
      7       1.6825      1.00000
      8       1.9019      1.00000
      9       2.5243      1.00000
     10       2.5464      1.00000
     11       4.1934     -0.00000
     12       5.0699     -0.00000
     13       5.2537     -0.00000
     14       6.1622     -0.00000
     15       7.0586     -0.00000
     16       7.3445     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9848      1.00000
      2      -1.9638      1.00000
      3      -1.1147      1.00000
      4      -1.0837      1.00000
      5       0.0333      1.00000
      6       0.4178      1.00000
      7       1.6825      1.00000
      8       1.9020      1.00000
      9       2.5243      1.00000
     10       2.5464      1.00000
     11       4.1934     -0.00000
     12       5.0699     -0.00000
     13       5.2538     -0.00000
     14       6.1623     -0.00000
     15       7.0581     -0.00000
     16       7.3440     -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
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.498  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.498   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.376 -61.627   0.000  -0.111   0.000  -0.000  -0.018  -0.000
-61.627  32.918  -0.000   0.049  -0.000   0.000   0.011   0.000
  0.000  -0.000   2.076   0.000  -0.000  -0.322  -0.000   0.000
 -0.111   0.049   0.000   1.759  -0.000  -0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.076   0.000   0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.018   0.011  -0.000  -0.269   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.002  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     54.4362: real time     54.6303
    FORNL :  cpu time      0.2277: real time      0.2295
    FORCOR:  cpu time      1.2553: real time      1.2584
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.905E-04 -.308E-04 0.183E+03   0.505E-13 0.260E-13 -.182E+03   -.943E-04 0.364E-04 -.122E+01
   -.252E-04 0.241E-04 0.915E+02   -.425E-14 0.466E-15 -.913E+02   0.192E-04 -.258E-04 -.867E-01
   -.108E-04 0.276E-04 -.309E-01   -.138E-12 -.804E-13 0.390E-01   0.134E-04 -.301E-04 -.258E-01
   0.384E-04 0.290E-04 -.919E+02   0.142E-12 0.835E-13 0.916E+02   -.444E-04 -.171E-04 0.176E+00
   -.959E-04 0.869E-04 -.182E+03   -.454E-13 -.261E-13 0.181E+03   0.106E-03 -.104E-03 0.116E+01
 -----------------------------------------------------------------------------------------------
   -.158E-05 0.145E-03 -.956E-02   0.439E-14 0.346E-14 0.568E-13   -.410E-07 -.140E-03 0.104E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000005     -0.157078
      0.00000      0.00000      2.33311        -0.000006     -0.000001      0.117910
      1.42873      0.82488      4.66621         0.000003     -0.000001     -0.015222
      2.85746      1.64976      6.99427        -0.000005      0.000013     -0.072808
      0.00000      0.00000      9.33978         0.000009     -0.000016      0.127199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000000     -0.008483


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82210050 eV

  energy  without entropy=      -13.81986095  energy(sigma->0) =      -13.82135398
 
 d Force = 0.1475103E-02[ 0.130E-02, 0.165E-02]  d Energy = 0.1524994E-02-0.499E-04
 d Force = 0.8734939E+00[ 0.871E+00, 0.876E+00]  d Ewald  = 0.8734947E+00-0.810E-06


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


    POTLOK:  cpu time      1.2573: real time      1.2604


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.105E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8217
 eigenvalue spectrum of G is  3.8217


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


    WAVPRE:  cpu time      0.0039: real time      0.1655
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0326: real time      0.0327
    POTLOK:  cpu time      1.2545: real time      1.2576
    EDDIAG:  cpu time     78.3111: real time     78.6131
    CHARGE:  cpu time      0.0969: real time      0.0974
 writing wavefunctions
     LOOP+:  cpu time   1013.0003: real time   1017.1181


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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time     78.3069: real time     78.6046
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.6663: real time     79.9682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1421299E-01  (-0.1097965E-01)
 number of electron      15.0000000 magnetization      -0.0002342
 augmentation part       -0.0005128 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -702.22029013
  -exchange      EXHF   =        33.28146759
  -V(xc)+E(xc)   XCENC  =       -83.54074000
  PAW double counting   =     99719.04076825   -99618.07981037
  entropy T*S    EENTRO =        -0.00056333
  eigenvalues    EBANDS =       -33.61038234
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80787930 eV

  energy without entropy =      -13.80731597  energy(sigma->0) =      -13.80769152
  exchange ACFDT corr.  =        -0.00684940  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7997: real time      0.8014
    TRIAL :  cpu time     78.4437: real time     78.7423
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.8018: real time     80.1041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7933890E-02  (-0.7045066E-02)
 number of electron      15.0000000 magnetization      -0.0002388
 augmentation part       -0.0004748 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.78958893
  -exchange      EXHF   =        33.27394342
  -V(xc)+E(xc)   XCENC  =       -83.54355125
  PAW double counting   =     99693.78965762   -99592.82852534
  entropy T*S    EENTRO =        -0.00050928
  eigenvalues    EBANDS =       -35.03883745
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81581319 eV

  energy without entropy =      -13.81530391  energy(sigma->0) =      -13.81564343
  exchange ACFDT corr.  =        -0.00703321  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.8016: real time      0.8033
    TRIAL :  cpu time     78.4267: real time     78.7237
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.7863: real time     80.0869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4743555E-02  (-0.2995014E-02)
 number of electron      15.0000000 magnetization      -0.0002432
 augmentation part       -0.0004511 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -699.88489946
  -exchange      EXHF   =        33.26773968
  -V(xc)+E(xc)   XCENC  =       -83.54588651
  PAW double counting   =     99683.72889776   -99582.76762497
  entropy T*S    EENTRO =        -0.00039300
  eigenvalues    EBANDS =       -35.93992604
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82055674 eV

  energy without entropy =      -13.82016374  energy(sigma->0) =      -13.82042574
  exchange ACFDT corr.  =        -0.00698637  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7973: real time      0.7990
    TRIAL :  cpu time     78.2000: real time     78.4959
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.5543: real time     79.8539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1873335E-02  (-0.1533928E-02)
 number of electron      15.0000000 magnetization      -0.0002472
 augmentation part       -0.0004439 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -699.96831054
  -exchange      EXHF   =        33.26625728
  -V(xc)+E(xc)   XCENC  =       -83.54653506
  PAW double counting   =     99695.63798954   -99594.67675897
  entropy T*S    EENTRO =        -0.00031937
  eigenvalues    EBANDS =       -35.85633141
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82243008 eV

  energy without entropy =      -13.82211071  energy(sigma->0) =      -13.82232362
  exchange ACFDT corr.  =        -0.00671729  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7951: real time      0.7969
    TRIAL :  cpu time     78.3681: real time     78.6639
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.7211: real time     80.0208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020756E-02  (-0.9041714E-03)
 number of electron      15.0000000 magnetization      -0.0002511
 augmentation part       -0.0004430 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.33105925
  -exchange      EXHF   =        33.26760657
  -V(xc)+E(xc)   XCENC  =       -83.54616247
  PAW double counting   =     99719.95206627   -99618.99106009
  entropy T*S    EENTRO =        -0.00032221
  eigenvalues    EBANDS =       -35.49617455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82345084 eV

  energy without entropy =      -13.82312863  energy(sigma->0) =      -13.82334343
  exchange ACFDT corr.  =        -0.00663563  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     78.3663: real time     78.6655
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.7225: real time     80.0254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6658565E-03  (-0.5369784E-03)
 number of electron      15.0000000 magnetization      -0.0002549
 augmentation part       -0.0004390 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.45022223
  -exchange      EXHF   =        33.26925076
  -V(xc)+E(xc)   XCENC  =       -83.54564951
  PAW double counting   =     99752.05174646   -99651.09095503
  entropy T*S    EENTRO =        -0.00035149
  eigenvalues    EBANDS =       -35.37961700
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82411669 eV

  energy without entropy =      -13.82376520  energy(sigma->0) =      -13.82399953
  exchange ACFDT corr.  =        -0.00662575  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time     78.3966: real time     78.7020
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     79.7518: real time     80.0609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3488699E-03  (-0.2209626E-03)
 number of electron      15.0000000 magnetization      -0.0002589
 augmentation part       -0.0004291 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.40402571
  -exchange      EXHF   =        33.27037060
  -V(xc)+E(xc)   XCENC  =       -83.54528484
  PAW double counting   =     99788.97078368   -99688.01011627
  entropy T*S    EENTRO =        -0.00035562
  eigenvalues    EBANDS =       -35.42749359
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82446556 eV

  energy without entropy =      -13.82410994  energy(sigma->0) =      -13.82434702
  exchange ACFDT corr.  =        -0.00664927  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time     78.3779: real time     78.6792
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.7327: real time     80.0375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594055E-03  (-0.1509354E-03)
 number of electron      15.0000000 magnetization      -0.0002630
 augmentation part       -0.0004145 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.41440814
  -exchange      EXHF   =        33.27108232
  -V(xc)+E(xc)   XCENC  =       -83.54503237
  PAW double counting   =     99826.83379983   -99725.87321104
  entropy T*S    EENTRO =        -0.00033251
  eigenvalues    EBANDS =       -35.41815202
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82462497 eV

  energy without entropy =      -13.82429245  energy(sigma->0) =      -13.82451413
  exchange ACFDT corr.  =        -0.00665141  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7994: real time      0.8012
    TRIAL :  cpu time     78.4027: real time     78.7014
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     79.7602: real time     80.0627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132006E-03  (-0.9518193E-04)
 number of electron      15.0000000 magnetization      -0.0002672
 augmentation part       -0.0003976 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.49133582
  -exchange      EXHF   =        33.27137321
  -V(xc)+E(xc)   XCENC  =       -83.54491769
  PAW double counting   =     99863.48910622   -99762.52845068
  entropy T*S    EENTRO =        -0.00030724
  eigenvalues    EBANDS =       -35.34183297
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82473817 eV

  energy without entropy =      -13.82443093  energy(sigma->0) =      -13.82463575
  exchange ACFDT corr.  =        -0.00662719  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7963: real time      0.7981
    TRIAL :  cpu time     78.4476: real time     78.7450
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.8022: real time     80.1034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7001349E-04  (-0.4869048E-04)
 number of electron      15.0000000 magnetization      -0.0002714
 augmentation part       -0.0003812 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.52406300
  -exchange      EXHF   =        33.27123110
  -V(xc)+E(xc)   XCENC  =       -83.54495879
  PAW double counting   =     99897.80822922   -99796.84751360
  entropy T*S    EENTRO =        -0.00029281
  eigenvalues    EBANDS =       -35.30907794
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82480818 eV

  energy without entropy =      -13.82451538  energy(sigma->0) =      -13.82471058
  exchange ACFDT corr.  =        -0.00660181  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time     78.4316: real time     78.7291
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.7878: real time     80.0890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3662276E-04  (-0.2756229E-04)
 number of electron      15.0000000 magnetization      -0.0002755
 augmentation part       -0.0003679 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.48296334
  -exchange      EXHF   =        33.27089204
  -V(xc)+E(xc)   XCENC  =       -83.54507591
  PAW double counting   =     99928.81338664   -99827.85268959
  entropy T*S    EENTRO =        -0.00028431
  eigenvalues    EBANDS =       -35.34975390
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82484480 eV

  energy without entropy =      -13.82456050  energy(sigma->0) =      -13.82475003
  exchange ACFDT corr.  =        -0.00658883  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7953: real time      0.7970
    TRIAL :  cpu time     78.4592: real time     78.7573
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.8124: real time     80.1143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968760E-04  (-0.1307364E-04)
 number of electron      15.0000000 magnetization      -0.0002796
 augmentation part       -0.0003575 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.43356662
  -exchange      EXHF   =        33.27066780
  -V(xc)+E(xc)   XCENC  =       -83.54516061
  PAW double counting   =     99955.40949169   -99854.44879559
  entropy T*S    EENTRO =        -0.00027448
  eigenvalues    EBANDS =       -35.39886891
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82486449 eV

  energy without entropy =      -13.82459002  energy(sigma->0) =      -13.82477300
  exchange ACFDT corr.  =        -0.00658175  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4586
    SETDIJ:  cpu time      0.7954: real time      0.7972
    TRIAL :  cpu time     78.3134: real time     78.6116
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.2393: real time     78.5402
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time    157.9054: real time    158.5082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9773924E-05  (-0.7142441E-05)
 number of electron      15.0000000 magnetization      -0.0002837
 augmentation part       -0.0003494 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.74026782
  -Hartree energ DENC   =      -700.42635314
  -exchange      EXHF   =        33.27078528
  -V(xc)+E(xc)   XCENC  =       -83.54517168
  PAW double counting   =     99978.18130251   -99877.22060171
  entropy T*S    EENTRO =        -0.00026308
  eigenvalues    EBANDS =       -35.40609482
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82487427 eV

  energy without entropy =      -13.82461118  energy(sigma->0) =      -13.82478657
  exchange ACFDT corr.  =        -0.00657183  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9874


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8897       2 -69.7815       3 -69.8552       4 -69.7832       5 -69.9102
 
 
 
 E-fermi :   3.2709     XC(G=0):  -5.1206     alpha+bet : -8.9779

 Fermi energy:         3.2709388835

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9094      1.00000
      2      -9.9992      1.00000
      3      -8.6424      1.00000
      4      -6.7637      1.00000
      5      -4.3434      1.00000
      6      -1.6010      1.00000
      7       1.6100      1.00000
      8       4.6266     -0.00000
      9       5.4227     -0.00000
     10       7.9318     -0.00000
     11       7.9917     -0.00000
     12      11.8951      0.00000
     13      12.1835      0.00000
     14      16.0606      0.00000
     15      16.2769      0.00000
     16      16.5970      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4400      1.00000
      2      -9.5286      1.00000
      3      -8.1693      1.00000
      4      -6.2873      1.00000
      5      -3.8579      1.00000
      6      -1.1287      1.00000
      7       2.0877      1.00000
      8       5.0345     -0.00000
      9       5.8141     -0.00000
     10       8.3013     -0.00000
     11       8.3555     -0.00000
     12      11.3342      0.00000
     13      11.8264      0.00000
     14      12.3006      0.00000
     15      12.6760      0.00000
     16      13.1793      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4400      1.00000
      2      -9.5286      1.00000
      3      -8.1693      1.00000
      4      -6.2873      1.00000
      5      -3.8579      1.00000
      6      -1.1287      1.00000
      7       2.0877      1.00000
      8       5.0345     -0.00000
      9       5.8141     -0.00000
     10       8.3013     -0.00000
     11       8.3555     -0.00000
     12      11.3342      0.00000
     13      11.8266      0.00000
     14      12.3007      0.00000
     15      12.6768      0.00000
     16      13.1844      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4400      1.00000
      2      -9.5286      1.00000
      3      -8.1693      1.00000
      4      -6.2873      1.00000
      5      -3.8579      1.00000
      6      -1.1287      1.00000
      7       2.0877      1.00000
      8       5.0345     -0.00000
      9       5.8141     -0.00000
     10       8.3013     -0.00000
     11       8.3555     -0.00000
     12      11.3342      0.00000
     13      11.8264      0.00000
     14      12.3000      0.00000
     15      12.6745      0.00000
     16      13.1768      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0307      1.00000
      2      -8.1155      1.00000
      3      -6.7480      1.00000
      4      -4.8577      1.00000
      5      -2.4093      1.00000
      6       0.2753      1.00000
      7       3.4138      0.03386
      8       5.6514     -0.00000
      9       6.5495     -0.00000
     10       6.8660     -0.00000
     11       7.0605     -0.00000
     12       8.0514     -0.00000
     13       9.4074      0.00000
     14       9.5824      0.00000
     15       9.8051      0.00000
     16      11.6077      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0307      1.00000
      2      -8.1155      1.00000
      3      -6.7480      1.00000
      4      -4.8577      1.00000
      5      -2.4093      1.00000
      6       0.2753      1.00000
      7       3.4138      0.03386
      8       5.6514     -0.00000
      9       6.5495     -0.00000
     10       6.8660     -0.00000
     11       7.0605     -0.00000
     12       8.0514     -0.00000
     13       9.4074      0.00000
     14       9.5825      0.00000
     15       9.8051      0.00000
     16      11.5927      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0307      1.00000
      2      -8.1155      1.00000
      3      -6.7480      1.00000
      4      -4.8577      1.00000
      5      -2.4093      1.00000
      6       0.2753      1.00000
      7       3.4138      0.03387
      8       5.6513     -0.00000
      9       6.5495     -0.00000
     10       6.8661     -0.00000
     11       7.0605     -0.00000
     12       8.0514     -0.00000
     13       9.4073      0.00000
     14       9.5824      0.00000
     15       9.8052      0.00000
     16      11.5871      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6737      1.00000
      2      -5.7527      1.00000
      3      -4.3739      1.00000
      4      -2.4887      1.00000
      5      -0.1472      1.00000
      6       0.8601      1.00000
      7       1.8364      1.00000
      8       2.8316      1.00412
      9       3.3695      0.13068
     10       5.0680     -0.00000
     11       5.8093     -0.00000
     12       7.3121     -0.00000
     13       8.3433     -0.00000
     14       8.9553      0.00000
     15       9.5776      0.00000
     16      10.8107      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6737      1.00000
      2      -5.7527      1.00000
      3      -4.3739      1.00000
      4      -2.4887      1.00000
      5      -0.1472      1.00000
      6       0.8601      1.00000
      7       1.8364      1.00000
      8       2.8316      1.00412
      9       3.3695      0.13064
     10       5.0680     -0.00000
     11       5.8093     -0.00000
     12       7.3121     -0.00000
     13       8.3438     -0.00000
     14       8.9555      0.00000
     15       9.5768      0.00000
     16      10.9600      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6737      1.00000
      2      -5.7527      1.00000
      3      -4.3739      1.00000
      4      -2.4887      1.00000
      5      -0.1472      1.00000
      6       0.8601      1.00000
      7       1.8364      1.00000
      8       2.8316      1.00412
      9       3.3696      0.13056
     10       5.0681     -0.00000
     11       5.8093     -0.00000
     12       7.3121     -0.00000
     13       8.3434     -0.00000
     14       8.9551      0.00000
     15       9.5764      0.00000
     16      10.6241      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3676      1.00000
      2      -3.3439      1.00000
      3      -2.4513      1.00000
      4      -2.4445      1.00000
      5      -1.3090      1.00000
      6      -0.9182      1.00000
      7       0.6442      1.00000
      8       1.3791      1.00000
      9       3.3796      0.10316
     10       3.5296     -0.03461
     11       5.6656     -0.00000
     12       6.0110     -0.00000
     13       8.4023     -0.00000
     14       8.8578      0.00000
     15      10.3969      0.00000
     16      10.6361      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3676      1.00000
      2      -3.3439      1.00000
      3      -2.4513      1.00000
      4      -2.4445      1.00000
      5      -1.3090      1.00000
      6      -0.9182      1.00000
      7       0.6442      1.00000
      8       1.3791      1.00000
      9       3.3796      0.10315
     10       3.5297     -0.03461
     11       5.6656     -0.00000
     12       6.0110     -0.00000
     13       8.4022     -0.00000
     14       8.8572      0.00000
     15      10.3059      0.00000
     16      10.4595      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3676      1.00000
      2      -3.3439      1.00000
      3      -2.4513      1.00000
      4      -2.4445      1.00000
      5      -1.3089      1.00000
      6      -0.9182      1.00000
      7       0.6442      1.00000
      8       1.3792      1.00000
      9       3.3797      0.10298
     10       3.5297     -0.03461
     11       5.6657     -0.00000
     12       6.0110     -0.00000
     13       8.4022     -0.00000
     14       8.8573      0.00000
     15      10.5119      0.00000
     16      11.2632      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5009      1.00000
      2      -8.5870      1.00000
      3      -7.2222      1.00000
      4      -5.3345      1.00000
      5      -2.8906      1.00000
      6      -0.1880      1.00000
      7       3.0045      1.03402
      8       5.7947     -0.00000
      9       6.5779     -0.00000
     10       8.5540     -0.00000
     11       8.6710     -0.00000
     12       9.3198      0.00000
     13       9.4630      0.00000
     14       9.6939      0.00000
     15       9.8965      0.00000
     16      10.6062      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5009      1.00000
      2      -8.5870      1.00000
      3      -7.2222      1.00000
      4      -5.3345      1.00000
      5      -2.8905      1.00000
      6      -0.1880      1.00000
      7       3.0045      1.03402
      8       5.7947     -0.00000
      9       6.5779     -0.00000
     10       8.5540     -0.00000
     11       8.6710     -0.00000
     12       9.3197      0.00000
     13       9.4609      0.00000
     14       9.6939      0.00000
     15       9.8968      0.00000
     16      10.6293      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5009      1.00000
      2      -8.5870      1.00000
      3      -7.2222      1.00000
      4      -5.3345      1.00000
      5      -2.8905      1.00000
      6      -0.1880      1.00000
      7       3.0045      1.03402
      8       5.7947     -0.00000
      9       6.5779     -0.00000
     10       8.5540     -0.00000
     11       8.6710     -0.00000
     12       9.3197      0.00000
     13       9.4618      0.00000
     14       9.6948      0.00000
     15       9.8966      0.00000
     16      10.6066      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6200      1.00000
      2      -6.7002      1.00000
      3      -5.3248      1.00000
      4      -3.4328      1.00000
      5      -0.9903      1.00000
      6       1.6070      1.00000
      7       3.5442     -0.03246
      8       4.4911     -0.00000
      9       5.1311     -0.00000
     10       5.9071     -0.00000
     11       6.9349     -0.00000
     12       7.4336     -0.00000
     13       7.8250     -0.00000
     14       8.1471     -0.00000
     15       8.2581     -0.00000
     16       9.2809      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6200      1.00000
      2      -6.7002      1.00000
      3      -5.3248      1.00000
      4      -3.4328      1.00000
      5      -0.9903      1.00000
      6       1.6070      1.00000
      7       3.5442     -0.03246
      8       4.4911     -0.00000
      9       5.1311     -0.00000
     10       5.9071     -0.00000
     11       6.9348     -0.00000
     12       7.4336     -0.00000
     13       7.8242     -0.00000
     14       8.1471     -0.00000
     15       8.2581     -0.00000
     16       9.2805      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6200      1.00000
      2      -6.7002      1.00000
      3      -5.3248      1.00000
      4      -3.4327      1.00000
      5      -0.9903      1.00000
      6       1.6070      1.00000
      7       3.5442     -0.03246
      8       4.4911     -0.00000
      9       5.1311     -0.00000
     10       5.9071     -0.00000
     11       6.9348     -0.00000
     12       7.4336     -0.00000
     13       7.8245     -0.00000
     14       8.1476     -0.00000
     15       8.2580     -0.00000
     16       9.2792      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6200      1.00000
      2      -6.7002      1.00000
      3      -5.3248      1.00000
      4      -3.4328      1.00000
      5      -0.9903      1.00000
      6       1.6070      1.00000
      7       3.5442     -0.03246
      8       4.4911     -0.00000
      9       5.1311     -0.00000
     10       5.9071     -0.00000
     11       6.9349     -0.00000
     12       7.4336     -0.00000
     13       7.8246     -0.00000
     14       8.1482     -0.00000
     15       8.2585     -0.00000
     16      10.0498      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6200      1.00000
      2      -6.7002      1.00000
      3      -5.3248      1.00000
      4      -3.4327      1.00000
      5      -0.9903      1.00000
      6       1.6070      1.00000
      7       3.5442     -0.03246
      8       4.4911     -0.00000
      9       5.1311     -0.00000
     10       5.9071     -0.00000
     11       6.9348     -0.00000
     12       7.4336     -0.00000
     13       7.8238     -0.00000
     14       8.1472     -0.00000
     15       8.2580     -0.00000
     16       9.2839      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6200      1.00000
      2      -6.7002      1.00000
      3      -5.3248      1.00000
      4      -3.4328      1.00000
      5      -0.9903      1.00000
      6       1.6070      1.00000
      7       3.5442     -0.03246
      8       4.4911     -0.00000
      9       5.1311     -0.00000
     10       5.9071     -0.00000
     11       6.9348     -0.00000
     12       7.4336     -0.00000
     13       7.8241     -0.00000
     14       8.1479     -0.00000
     15       8.2579     -0.00000
     16       9.4385      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7855      1.00000
      2      -3.8621      1.00000
      3      -2.4886      1.00000
      4      -1.0216      1.00000
      5      -0.7209      1.00000
      6      -0.0968      1.00000
      7       1.2789      1.00000
      8       2.2194      1.00000
      9       3.3111      0.32549
     10       4.4826     -0.00000
     11       5.4181     -0.00000
     12       6.2414     -0.00000
     13       7.1089     -0.00000
     14       7.7486     -0.00000
     15       8.1477     -0.00000
     16       8.5578     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7855      1.00000
      2      -3.8621      1.00000
      3      -2.4886      1.00000
      4      -1.0216      1.00000
      5      -0.7209      1.00000
      6      -0.0968      1.00000
      7       1.2789      1.00000
      8       2.2194      1.00000
      9       3.3111      0.32544
     10       4.4827     -0.00000
     11       5.4181     -0.00000
     12       6.2414     -0.00000
     13       7.1088     -0.00000
     14       7.7484     -0.00000
     15       8.1476     -0.00000
     16       8.5556     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7855      1.00000
      2      -3.8621      1.00000
      3      -2.4886      1.00000
      4      -1.0216      1.00000
      5      -0.7209      1.00000
      6      -0.0968      1.00000
      7       1.2789      1.00000
      8       2.2194      1.00000
      9       3.3111      0.32522
     10       4.4827     -0.00000
     11       5.4181     -0.00000
     12       6.2414     -0.00000
     13       7.1088     -0.00000
     14       7.7484     -0.00000
     15       8.1476     -0.00000
     16       8.5571     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7855      1.00000
      2      -3.8621      1.00000
      3      -2.4886      1.00000
      4      -1.0216      1.00000
      5      -0.7209      1.00000
      6      -0.0968      1.00000
      7       1.2789      1.00000
      8       2.2194      1.00000
      9       3.3111      0.32550
     10       4.4826     -0.00000
     11       5.4181     -0.00000
     12       6.2414     -0.00000
     13       7.1088     -0.00000
     14       7.7484     -0.00000
     15       8.1477     -0.00000
     16       8.5554     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7855      1.00000
      2      -3.8621      1.00000
      3      -2.4886      1.00000
      4      -1.0216      1.00000
      5      -0.7209      1.00000
      6      -0.0968      1.00000
      7       1.2789      1.00000
      8       2.2194      1.00000
      9       3.3111      0.32521
     10       4.4827     -0.00000
     11       5.4181     -0.00000
     12       6.2414     -0.00000
     13       7.1089     -0.00000
     14       7.7485     -0.00000
     15       8.1477     -0.00000
     16       8.5554     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7855      1.00000
      2      -3.8621      1.00000
      3      -2.4886      1.00000
      4      -1.0216      1.00000
      5      -0.7209      1.00000
      6      -0.0968      1.00000
      7       1.2789      1.00000
      8       2.2194      1.00000
      9       3.3111      0.32544
     10       4.4827     -0.00000
     11       5.4181     -0.00000
     12       6.2414     -0.00000
     13       7.1088     -0.00000
     14       7.7484     -0.00000
     15       8.1477     -0.00000
     16       8.5567     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2659      1.00000
      2      -4.3387      1.00000
      3      -2.9575      1.00000
      4      -1.1003      1.00000
      5       1.1262      1.00000
      6       2.0702      1.00000
      7       2.2388      1.00000
      8       2.9591      1.02546
      9       3.4557     -0.01636
     10       4.2263     -0.00000
     11       4.4767     -0.00000
     12       4.8293     -0.00000
     13       6.2021     -0.00000
     14       6.8453     -0.00000
     15       7.2433     -0.00000
     16       8.7156     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2659      1.00000
      2      -4.3387      1.00000
      3      -2.9575      1.00000
      4      -1.1003      1.00000
      5       1.1262      1.00000
      6       2.0702      1.00000
      7       2.2388      1.00000
      8       2.9591      1.02546
      9       3.4557     -0.01638
     10       4.2263     -0.00000
     11       4.4767     -0.00000
     12       4.8294     -0.00000
     13       6.2022     -0.00000
     14       6.8453     -0.00000
     15       7.2436     -0.00000
     16       8.7626      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2659      1.00000
      2      -4.3387      1.00000
      3      -2.9575      1.00000
      4      -1.1003      1.00000
      5       1.1262      1.00000
      6       2.0702      1.00000
      7       2.2388      1.00000
      8       2.9591      1.02546
      9       3.4557     -0.01637
     10       4.2263     -0.00000
     11       4.4767     -0.00000
     12       4.8294     -0.00000
     13       6.2021     -0.00000
     14       6.8452     -0.00000
     15       7.2433     -0.00000
     16       8.7117     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9821      1.00000
      2      -1.9605      1.00000
      3      -1.0820      1.00000
      4      -1.0371      1.00000
      5       0.0619      1.00000
      6       0.4372      1.00000
      7       1.6860      1.00000
      8       1.8887      1.00000
      9       2.5291      1.00000
     10       2.5613      1.00000
     11       4.2007     -0.00000
     12       5.0591     -0.00000
     13       5.2551     -0.00000
     14       6.1419     -0.00000
     15       7.0505     -0.00000
     16       7.3420     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9821      1.00000
      2      -1.9605      1.00000
      3      -1.0820      1.00000
      4      -1.0371      1.00000
      5       0.0619      1.00000
      6       0.4372      1.00000
      7       1.6860      1.00000
      8       1.8887      1.00000
      9       2.5291      1.00000
     10       2.5613      1.00000
     11       4.2007     -0.00000
     12       5.0590     -0.00000
     13       5.2551     -0.00000
     14       6.1419     -0.00000
     15       7.0507     -0.00000
     16       7.3446     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9821      1.00000
      2      -1.9605      1.00000
      3      -1.0820      1.00000
      4      -1.0371      1.00000
      5       0.0619      1.00000
      6       0.4372      1.00000
      7       1.6860      1.00000
      8       1.8887      1.00000
      9       2.5292      1.00000
     10       2.5613      1.00000
     11       4.2007     -0.00000
     12       5.0591     -0.00000
     13       5.2551     -0.00000
     14       6.1419     -0.00000
     15       7.0506     -0.00000
     16       7.3409     -0.00000
 Fermi energy:         3.2709388835

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9095      1.00000
      2      -9.9993      1.00000
      3      -8.6426      1.00000
      4      -6.7639      1.00000
      5      -4.3435      1.00000
      6      -1.6011      1.00000
      7       1.6099      1.00000
      8       4.6265     -0.00000
      9       5.4227     -0.00000
     10       7.9317     -0.00000
     11       7.9917     -0.00000
     12      11.8950      0.00000
     13      12.1834      0.00000
     14      16.0673      0.00000
     15      16.3788      0.00000
     16      16.7397      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4401      1.00000
      2      -9.5287      1.00000
      3      -8.1694      1.00000
      4      -6.2875      1.00000
      5      -3.8580      1.00000
      6      -1.1288      1.00000
      7       2.0877      1.00000
      8       5.0344     -0.00000
      9       5.8140     -0.00000
     10       8.3013     -0.00000
     11       8.3554     -0.00000
     12      11.3342      0.00000
     13      11.8271      0.00000
     14      12.3002      0.00000
     15      12.6773      0.00000
     16      13.2282      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4401      1.00000
      2      -9.5287      1.00000
      3      -8.1694      1.00000
      4      -6.2875      1.00000
      5      -3.8580      1.00000
      6      -1.1288      1.00000
      7       2.0877      1.00000
      8       5.0344     -0.00000
      9       5.8140     -0.00000
     10       8.3013     -0.00000
     11       8.3554     -0.00000
     12      11.3341      0.00000
     13      11.8264      0.00000
     14      12.3011      0.00000
     15      12.6783      0.00000
     16      13.2078      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4401      1.00000
      2      -9.5287      1.00000
      3      -8.1694      1.00000
      4      -6.2875      1.00000
      5      -3.8580      1.00000
      6      -1.1288      1.00000
      7       2.0877      1.00000
      8       5.0344     -0.00000
      9       5.8140     -0.00000
     10       8.3013     -0.00000
     11       8.3554     -0.00000
     12      11.3341      0.00000
     13      11.8264      0.00000
     14      12.3002      0.00000
     15      12.6746      0.00000
     16      13.1720      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0308      1.00000
      2      -8.1156      1.00000
      3      -6.7481      1.00000
      4      -4.8579      1.00000
      5      -2.4094      1.00000
      6       0.2752      1.00000
      7       3.4137      0.03398
      8       5.6513     -0.00000
      9       6.5495     -0.00000
     10       6.8659     -0.00000
     11       7.0605     -0.00000
     12       8.0513     -0.00000
     13       9.4073      0.00000
     14       9.5823      0.00000
     15       9.8049      0.00000
     16      11.6044      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0308      1.00000
      2      -8.1156      1.00000
      3      -6.7481      1.00000
      4      -4.8579      1.00000
      5      -2.4094      1.00000
      6       0.2752      1.00000
      7       3.4137      0.03398
      8       5.6513     -0.00000
      9       6.5495     -0.00000
     10       6.8659     -0.00000
     11       7.0605     -0.00000
     12       8.0513     -0.00000
     13       9.4072      0.00000
     14       9.5824      0.00000
     15       9.8050      0.00000
     16      11.5831      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0308      1.00000
      2      -8.1156      1.00000
      3      -6.7481      1.00000
      4      -4.8579      1.00000
      5      -2.4094      1.00000
      6       0.2752      1.00000
      7       3.4137      0.03397
      8       5.6513     -0.00000
      9       6.5495     -0.00000
     10       6.8659     -0.00000
     11       7.0605     -0.00000
     12       8.0513     -0.00000
     13       9.4073      0.00000
     14       9.5824      0.00000
     15       9.8049      0.00000
     16      11.7068      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6739      1.00000
      2      -5.7528      1.00000
      3      -4.3740      1.00000
      4      -2.4889      1.00000
      5      -0.1473      1.00000
      6       0.8599      1.00000
      7       1.8363      1.00000
      8       2.8315      1.00411
      9       3.3694      0.13115
     10       5.0678     -0.00000
     11       5.8092     -0.00000
     12       7.3119     -0.00000
     13       8.3434     -0.00000
     14       8.9553      0.00000
     15       9.5768      0.00000
     16      10.6385      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6739      1.00000
      2      -5.7528      1.00000
      3      -4.3740      1.00000
      4      -2.4889      1.00000
      5      -0.1473      1.00000
      6       0.8599      1.00000
      7       1.8363      1.00000
      8       2.8315      1.00411
      9       3.3694      0.13112
     10       5.0678     -0.00000
     11       5.8092     -0.00000
     12       7.3119     -0.00000
     13       8.3432     -0.00000
     14       8.9551      0.00000
     15       9.5772      0.00000
     16      10.9662      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6739      1.00000
      2      -5.7528      1.00000
      3      -4.3740      1.00000
      4      -2.4889      1.00000
      5      -0.1473      1.00000
      6       0.8599      1.00000
      7       1.8363      1.00000
      8       2.8315      1.00411
      9       3.3693      0.13121
     10       5.0677     -0.00000
     11       5.8092     -0.00000
     12       7.3119     -0.00000
     13       8.3435     -0.00000
     14       8.9554      0.00000
     15       9.5772      0.00000
     16      10.6535      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3677      1.00000
      2      -3.3440      1.00000
      3      -2.4515      1.00000
      4      -2.4447      1.00000
      5      -1.3091      1.00000
      6      -0.9183      1.00000
      7       0.6440      1.00000
      8       1.3788      1.00000
      9       3.3794      0.10358
     10       3.5296     -0.03462
     11       5.6655     -0.00000
     12       6.0109     -0.00000
     13       8.4022     -0.00000
     14       8.8582      0.00000
     15      10.5275      0.00000
     16      11.0242      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3677      1.00000
      2      -3.3440      1.00000
      3      -2.4515      1.00000
      4      -2.4447      1.00000
      5      -1.3091      1.00000
      6      -0.9183      1.00000
      7       0.6440      1.00000
      8       1.3788      1.00000
      9       3.3794      0.10359
     10       3.5296     -0.03462
     11       5.6655     -0.00000
     12       6.0109     -0.00000
     13       8.4021     -0.00000
     14       8.8571      0.00000
     15      10.4502      0.00000
     16      10.5879      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3677      1.00000
      2      -3.3440      1.00000
      3      -2.4515      1.00000
      4      -2.4447      1.00000
      5      -1.3091      1.00000
      6      -0.9183      1.00000
      7       0.6440      1.00000
      8       1.3788      1.00000
      9       3.3794      0.10367
     10       3.5296     -0.03462
     11       5.6655     -0.00000
     12       6.0109     -0.00000
     13       8.4022     -0.00000
     14       8.8574      0.00000
     15      10.5448      0.00000
     16      11.4549      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5010      1.00000
      2      -8.5871      1.00000
      3      -7.2224      1.00000
      4      -5.3347      1.00000
      5      -2.8907      1.00000
      6      -0.1881      1.00000
      7       3.0044      1.03401
      8       5.7946     -0.00000
      9       6.5779     -0.00000
     10       8.5539     -0.00000
     11       8.6709     -0.00000
     12       9.3197      0.00000
     13       9.4623      0.00000
     14       9.6938      0.00000
     15       9.8966      0.00000
     16      10.6069      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5010      1.00000
      2      -8.5871      1.00000
      3      -7.2224      1.00000
      4      -5.3347      1.00000
      5      -2.8907      1.00000
      6      -0.1881      1.00000
      7       3.0044      1.03401
      8       5.7946     -0.00000
      9       6.5779     -0.00000
     10       8.5539     -0.00000
     11       8.6710     -0.00000
     12       9.3196      0.00000
     13       9.4609      0.00000
     14       9.6935      0.00000
     15       9.9011      0.00000
     16      10.7437      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5010      1.00000
      2      -8.5871      1.00000
      3      -7.2224      1.00000
      4      -5.3347      1.00000
      5      -2.8907      1.00000
      6      -0.1881      1.00000
      7       3.0044      1.03401
      8       5.7946     -0.00000
      9       6.5779     -0.00000
     10       8.5539     -0.00000
     11       8.6709     -0.00000
     12       9.3196      0.00000
     13       9.4610      0.00000
     14       9.6941      0.00000
     15       9.8965      0.00000
     16      10.6444      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6201      1.00000
      2      -6.7003      1.00000
      3      -5.3250      1.00000
      4      -3.4330      1.00000
      5      -0.9904      1.00000
      6       1.6069      1.00000
      7       3.5441     -0.03247
      8       4.4910     -0.00000
      9       5.1310     -0.00000
     10       5.9070     -0.00000
     11       6.9348     -0.00000
     12       7.4334     -0.00000
     13       7.8246     -0.00000
     14       8.1473     -0.00000
     15       8.2582     -0.00000
     16       9.8111      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6201      1.00000
      2      -6.7003      1.00000
      3      -5.3250      1.00000
      4      -3.4330      1.00000
      5      -0.9904      1.00000
      6       1.6069      1.00000
      7       3.5441     -0.03247
      8       4.4910     -0.00000
      9       5.1309     -0.00000
     10       5.9070     -0.00000
     11       6.9348     -0.00000
     12       7.4334     -0.00000
     13       7.8237     -0.00000
     14       8.1471     -0.00000
     15       8.2586     -0.00000
     16       9.2828      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6201      1.00000
      2      -6.7003      1.00000
      3      -5.3250      1.00000
      4      -3.4330      1.00000
      5      -0.9904      1.00000
      6       1.6069      1.00000
      7       3.5441     -0.03247
      8       4.4910     -0.00000
      9       5.1309     -0.00000
     10       5.9069     -0.00000
     11       6.9348     -0.00000
     12       7.4334     -0.00000
     13       7.8248     -0.00000
     14       8.1471     -0.00000
     15       8.2591     -0.00000
     16       9.7808      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6201      1.00000
      2      -6.7003      1.00000
      3      -5.3250      1.00000
      4      -3.4330      1.00000
      5      -0.9904      1.00000
      6       1.6069      1.00000
      7       3.5441     -0.03247
      8       4.4910     -0.00000
      9       5.1310     -0.00000
     10       5.9070     -0.00000
     11       6.9348     -0.00000
     12       7.4334     -0.00000
     13       7.8242     -0.00000
     14       8.1473     -0.00000
     15       8.2579     -0.00000
     16       9.3631      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6201      1.00000
      2      -6.7003      1.00000
      3      -5.3250      1.00000
      4      -3.4330      1.00000
      5      -0.9904      1.00000
      6       1.6069      1.00000
      7       3.5441     -0.03247
      8       4.4910     -0.00000
      9       5.1309     -0.00000
     10       5.9069     -0.00000
     11       6.9348     -0.00000
     12       7.4334     -0.00000
     13       7.8242     -0.00000
     14       8.1476     -0.00000
     15       8.2579     -0.00000
     16       9.3115      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6201      1.00000
      2      -6.7003      1.00000
      3      -5.3250      1.00000
      4      -3.4330      1.00000
      5      -0.9904      1.00000
      6       1.6069      1.00000
      7       3.5441     -0.03247
      8       4.4910     -0.00000
      9       5.1309     -0.00000
     10       5.9070     -0.00000
     11       6.9348     -0.00000
     12       7.4335     -0.00000
     13       7.8265     -0.00000
     14       8.1488     -0.00000
     15       8.2602     -0.00000
     16       9.9961      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7856      1.00000
      2      -3.8622      1.00000
      3      -2.4888      1.00000
      4      -1.0217      1.00000
      5      -0.7211      1.00000
      6      -0.0970      1.00000
      7       1.2788      1.00000
      8       2.2193      1.00000
      9       3.3108      0.32643
     10       4.4825     -0.00000
     11       5.4180     -0.00000
     12       6.2413     -0.00000
     13       7.1088     -0.00000
     14       7.7485     -0.00000
     15       8.1476     -0.00000
     16       8.5594     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7856      1.00000
      2      -3.8622      1.00000
      3      -2.4888      1.00000
      4      -1.0217      1.00000
      5      -0.7211      1.00000
      6      -0.0970      1.00000
      7       1.2788      1.00000
      8       2.2193      1.00000
      9       3.3108      0.32641
     10       4.4825     -0.00000
     11       5.4180     -0.00000
     12       6.2413     -0.00000
     13       7.1087     -0.00000
     14       7.7483     -0.00000
     15       8.1477     -0.00000
     16       8.5562     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7856      1.00000
      2      -3.8622      1.00000
      3      -2.4888      1.00000
      4      -1.0217      1.00000
      5      -0.7211      1.00000
      6      -0.0970      1.00000
      7       1.2788      1.00000
      8       2.2193      1.00000
      9       3.3108      0.32651
     10       4.4825     -0.00000
     11       5.4179     -0.00000
     12       6.2413     -0.00000
     13       7.1088     -0.00000
     14       7.7489     -0.00000
     15       8.1478     -0.00000
     16       8.5563     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7856      1.00000
      2      -3.8622      1.00000
      3      -2.4888      1.00000
      4      -1.0217      1.00000
      5      -0.7211      1.00000
      6      -0.0970      1.00000
      7       1.2788      1.00000
      8       2.2193      1.00000
      9       3.3108      0.32642
     10       4.4825     -0.00000
     11       5.4180     -0.00000
     12       6.2413     -0.00000
     13       7.1087     -0.00000
     14       7.7483     -0.00000
     15       8.1475     -0.00000
     16       8.5562     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7856      1.00000
      2      -3.8622      1.00000
      3      -2.4888      1.00000
      4      -1.0217      1.00000
      5      -0.7211      1.00000
      6      -0.0970      1.00000
      7       1.2788      1.00000
      8       2.2193      1.00000
      9       3.3108      0.32653
     10       4.4825     -0.00000
     11       5.4179     -0.00000
     12       6.2413     -0.00000
     13       7.1087     -0.00000
     14       7.7483     -0.00000
     15       8.1477     -0.00000
     16       8.5561     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7856      1.00000
      2      -3.8622      1.00000
      3      -2.4888      1.00000
      4      -1.0217      1.00000
      5      -0.7211      1.00000
      6      -0.0970      1.00000
      7       1.2788      1.00000
      8       2.2193      1.00000
      9       3.3108      0.32639
     10       4.4825     -0.00000
     11       5.4180     -0.00000
     12       6.2413     -0.00000
     13       7.1087     -0.00000
     14       7.7483     -0.00000
     15       8.1475     -0.00000
     16       8.5562     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2660      1.00000
      2      -4.3388      1.00000
      3      -2.9576      1.00000
      4      -1.1005      1.00000
      5       1.1261      1.00000
      6       2.0701      1.00000
      7       2.2387      1.00000
      8       2.9590      1.02544
      9       3.4556     -0.01630
     10       4.2262     -0.00000
     11       4.4765     -0.00000
     12       4.8292     -0.00000
     13       6.2019     -0.00000
     14       6.8450     -0.00000
     15       7.2432     -0.00000
     16       8.7019     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2660      1.00000
      2      -4.3388      1.00000
      3      -2.9576      1.00000
      4      -1.1005      1.00000
      5       1.1261      1.00000
      6       2.0701      1.00000
      7       2.2387      1.00000
      8       2.9590      1.02544
      9       3.4556     -0.01631
     10       4.2262     -0.00000
     11       4.4765     -0.00000
     12       4.8292     -0.00000
     13       6.2020     -0.00000
     14       6.8450     -0.00000
     15       7.2431     -0.00000
     16       8.7016     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2660      1.00000
      2      -4.3388      1.00000
      3      -2.9576      1.00000
      4      -1.1005      1.00000
      5       1.1261      1.00000
      6       2.0701      1.00000
      7       2.2387      1.00000
      8       2.9590      1.02544
      9       3.4556     -0.01631
     10       4.2262     -0.00000
     11       4.4765     -0.00000
     12       4.8292     -0.00000
     13       6.2019     -0.00000
     14       6.8450     -0.00000
     15       7.2430     -0.00000
     16       8.6913     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9822      1.00000
      2      -1.9606      1.00000
      3      -1.0821      1.00000
      4      -1.0372      1.00000
      5       0.0618      1.00000
      6       0.4371      1.00000
      7       1.6859      1.00000
      8       1.8885      1.00000
      9       2.5289      1.00000
     10       2.5612      1.00000
     11       4.2006     -0.00000
     12       5.0589     -0.00000
     13       5.2550     -0.00000
     14       6.1416     -0.00000
     15       7.0504     -0.00000
     16       7.3424     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9822      1.00000
      2      -1.9606      1.00000
      3      -1.0821      1.00000
      4      -1.0372      1.00000
      5       0.0618      1.00000
      6       0.4371      1.00000
      7       1.6859      1.00000
      8       1.8885      1.00000
      9       2.5289      1.00000
     10       2.5612      1.00000
     11       4.2006     -0.00000
     12       5.0589     -0.00000
     13       5.2550     -0.00000
     14       6.1416     -0.00000
     15       7.0504     -0.00000
     16       7.3410     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9822      1.00000
      2      -1.9606      1.00000
      3      -1.0821      1.00000
      4      -1.0372      1.00000
      5       0.0618      1.00000
      6       0.4371      1.00000
      7       1.6859      1.00000
      8       1.8885      1.00000
      9       2.5289      1.00000
     10       2.5612      1.00000
     11       4.2006     -0.00000
     12       5.0589     -0.00000
     13       5.2550     -0.00000
     14       6.1417     -0.00000
     15       7.0503     -0.00000
     16       7.3408     -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
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.497   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.410 -61.646   0.000  -0.131   0.000  -0.000  -0.015  -0.000
-61.646  32.928  -0.000   0.060  -0.000   0.000   0.010   0.000
  0.000  -0.000   2.078  -0.000  -0.000  -0.322   0.000   0.000
 -0.131   0.060  -0.000   1.757  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.015   0.010   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     55.0693: real time     55.2695
    FORNL :  cpu time      0.2288: real time      0.2304
    FORCOR:  cpu time      1.2561: real time      1.2592
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.128E-04 0.477E-05 0.183E+03   0.503E-13 0.261E-13 -.182E+03   -.144E-04 -.125E-05 -.120E+01
   0.153E-04 0.952E-05 0.915E+02   -.461E-14 -.847E-15 -.912E+02   -.176E-04 -.119E-04 -.135E+00
   -.573E-05 0.249E-04 -.266E+00   -.140E-12 -.806E-13 0.310E+00   0.786E-05 -.271E-04 -.700E-01
   0.234E-04 0.244E-04 -.928E+02   0.138E-12 0.838E-13 0.924E+02   -.212E-04 -.101E-04 0.448E+00
   0.123E-04 -.184E-04 -.181E+03   -.383E-13 -.250E-13 0.180E+03   -.194E-04 0.107E-04 0.950E+00
 -----------------------------------------------------------------------------------------------
   0.621E-04 0.478E-04 0.943E-03   0.439E-14 0.346E-14 -.568E-13   -.648E-04 -.397E-04 -.631E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000003     -0.168125
      0.00000      0.00000      2.33311        -0.000001     -0.000004      0.123167
      1.42873      0.82488      4.66340         0.000003     -0.000003     -0.023195
      2.85746      1.64976      6.98085         0.000004      0.000014      0.009654
      0.00000      0.00000      9.36323        -0.000006     -0.000010      0.058499
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005      0.000008     -0.005349


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82487427 eV

  energy  without entropy=      -13.82461118  energy(sigma->0) =      -13.82478657
 
 d Force = 0.2655219E-02[ 0.131E-02, 0.400E-02]  d Energy = 0.2773763E-02-0.119E-03
 d Force = 0.3003662E+01[ 0.298E+01, 0.302E+01]  d Ewald  = 0.3003682E+01-0.199E-04


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


    POTLOK:  cpu time      1.2544: real time      1.2576


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.196E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.8239
 eigenvalue spectrum of G is  4.8239


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


    WAVPRE:  cpu time      0.0039: real time      0.0678
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2574: real time      1.2606
    EDDIAG:  cpu time     77.9744: real time     78.2736
    CHARGE:  cpu time      0.0971: real time      0.0976
 writing wavefunctions
     LOOP+:  cpu time   1252.2909: real time   1257.2370


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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7982: real time      0.8000
    TRIAL :  cpu time     78.2978: real time     78.5958
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.6562: real time     79.9584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1204638E-02  (-0.1065690E-02)
 number of electron      15.0000000 magnetization      -0.0003075
 augmentation part       -0.0004187 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.87320384
  -exchange      EXHF   =        33.26628717
  -V(xc)+E(xc)   XCENC  =       -83.54681002
  PAW double counting   =     99957.32592873   -99856.36479528
  entropy T*S    EENTRO =         0.00020582
  eigenvalues    EBANDS =       -34.68156836
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82365985 eV

  energy without entropy =      -13.82386567  energy(sigma->0) =      -13.82372846
  exchange ACFDT corr.  =        -0.00612172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7962: real time      0.7980
    TRIAL :  cpu time     78.3365: real time     78.6363
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     79.6908: real time     79.9944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7833129E-03  (-0.6469593E-03)
 number of electron      15.0000000 magnetization      -0.0003104
 augmentation part       -0.0004093 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.33842370
  -exchange      EXHF   =        33.26362425
  -V(xc)+E(xc)   XCENC  =       -83.54779031
  PAW double counting   =     99957.31017880   -99856.34897145
  entropy T*S    EENTRO =         0.00021277
  eigenvalues    EBANDS =       -35.21353648
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82444317 eV

  energy without entropy =      -13.82465594  energy(sigma->0) =      -13.82451409
  exchange ACFDT corr.  =        -0.00617118  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4597
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time     78.3664: real time     78.6637
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     79.7237: real time     80.0247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4301921E-03  (-0.3108265E-03)
 number of electron      15.0000000 magnetization      -0.0003139
 augmentation part       -0.0004035 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.02102464
  -exchange      EXHF   =        33.26144961
  -V(xc)+E(xc)   XCENC  =       -83.54859818
  PAW double counting   =     99963.37789301   -99862.41661938
  entropy T*S    EENTRO =         0.00024947
  eigenvalues    EBANDS =       -35.52845646
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82487336 eV

  energy without entropy =      -13.82512283  energy(sigma->0) =      -13.82495652
  exchange ACFDT corr.  =        -0.00616502  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7982: real time      0.8000
    TRIAL :  cpu time     78.4054: real time     78.7042
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.7616: real time     80.0640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062273E-03  (-0.1564470E-03)
 number of electron      15.0000000 magnetization      -0.0003177
 augmentation part       -0.0004022 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.07393153
  -exchange      EXHF   =        33.26092630
  -V(xc)+E(xc)   XCENC  =       -83.54882138
  PAW double counting   =     99975.43139894   -99874.47015957
  entropy T*S    EENTRO =         0.00027376
  eigenvalues    EBANDS =       -35.47501173
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82507959 eV

  energy without entropy =      -13.82535335  energy(sigma->0) =      -13.82517084
  exchange ACFDT corr.  =        -0.00612996  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7969: real time      0.7987
    TRIAL :  cpu time     78.3891: real time     78.6893
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.7441: real time     80.0481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058542E-03  (-0.9419433E-04)
 number of electron      15.0000000 magnetization      -0.0003217
 augmentation part       -0.0004020 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.21255322
  -exchange      EXHF   =        33.26136133
  -V(xc)+E(xc)   XCENC  =       -83.54870327
  PAW double counting   =     99990.00173180   -99889.04057206
  entropy T*S    EENTRO =         0.00027023
  eigenvalues    EBANDS =       -35.33699369
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82518544 eV

  energy without entropy =      -13.82545567  energy(sigma->0) =      -13.82527552
  exchange ACFDT corr.  =        -0.00610028  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7988: real time      0.8006
    TRIAL :  cpu time     77.9628: real time     78.2565
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.3200: real time     79.6174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6941393E-04  (-0.5239131E-04)
 number of electron      15.0000000 magnetization      -0.0003258
 augmentation part       -0.0004003 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.24618631
  -exchange      EXHF   =        33.26185765
  -V(xc)+E(xc)   XCENC  =       -83.54855174
  PAW double counting   =    100005.19856491   -99904.23752607
  entropy T*S    EENTRO =         0.00025718
  eigenvalues    EBANDS =       -35.30395343
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82525485 eV

  energy without entropy =      -13.82551203  energy(sigma->0) =      -13.82534058
  exchange ACFDT corr.  =        -0.00609278  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7990: real time      0.8007
    TRIAL :  cpu time     78.2358: real time     78.5335
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.5929: real time     79.8943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3473250E-04  (-0.2178261E-04)
 number of electron      15.0000000 magnetization      -0.0003301
 augmentation part       -0.0003961 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.21718224
  -exchange      EXHF   =        33.26216396
  -V(xc)+E(xc)   XCENC  =       -83.54845362
  PAW double counting   =    100020.03167845   -99919.07068104
  entropy T*S    EENTRO =         0.00025351
  eigenvalues    EBANDS =       -35.33334218
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82528959 eV

  energy without entropy =      -13.82554310  energy(sigma->0) =      -13.82537409
  exchange ACFDT corr.  =        -0.00610311  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7978: real time      0.7996
    TRIAL :  cpu time     78.5087: real time     78.8057
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0980: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.8650: real time     80.1658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1610463E-04  (-0.1678448E-04)
 number of electron      15.0000000 magnetization      -0.0003345
 augmentation part       -0.0003902 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.21521874
  -exchange      EXHF   =        33.26236148
  -V(xc)+E(xc)   XCENC  =       -83.54838360
  PAW double counting   =    100034.81211012   -99933.85107744
  entropy T*S    EENTRO =         0.00025974
  eigenvalues    EBANDS =       -35.33562093
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82530569 eV

  energy without entropy =      -13.82556543  energy(sigma->0) =      -13.82539227
  exchange ACFDT corr.  =        -0.00610534  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time     78.6802: real time     78.9788
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     80.0363: real time     80.3387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311466E-04  (-0.1004252E-04)
 number of electron      15.0000000 magnetization      -0.0003391
 augmentation part       -0.0003836 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.24373128
  -exchange      EXHF   =        33.26244558
  -V(xc)+E(xc)   XCENC  =       -83.54834925
  PAW double counting   =    100049.11378750   -99948.15273896
  entropy T*S    EENTRO =         0.00026642
  eigenvalues    EBANDS =       -35.30726204
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82531881 eV

  energy without entropy =      -13.82558523  energy(sigma->0) =      -13.82540761
  exchange ACFDT corr.  =        -0.00609843  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4598
    SETDIJ:  cpu time      0.8001: real time      0.8019
    TRIAL :  cpu time     78.5562: real time     78.8548
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time     78.1337: real time     78.4344
    CHARGE:  cpu time      0.0967: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time    158.0476: real time    158.6507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7358588E-05  (-0.5140995E-05)
 number of electron      15.0000000 magnetization      -0.0003437
 augmentation part       -0.0003777 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.46888566
  -Hartree energ DENC   =      -699.25759449
  -exchange      EXHF   =        33.26227797
  -V(xc)+E(xc)   XCENC  =       -83.54836389
  PAW double counting   =    100062.08927824   -99961.12823151
  entropy T*S    EENTRO =         0.00026885
  eigenvalues    EBANDS =       -35.29334408
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82532616 eV

  energy without entropy =      -13.82559501  energy(sigma->0) =      -13.82541578
  exchange ACFDT corr.  =        -0.00609155  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0252


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8869       2 -69.7704       3 -69.8472       4 -69.7748       5 -69.9151
 
 
 
 E-fermi :   3.2697     XC(G=0):  -5.1217     alpha+bet : -8.9779

 Fermi energy:         3.2696841033

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8993      1.00000
      2      -9.9834      1.00000
      3      -8.6328      1.00000
      4      -6.7645      1.00000
      5      -4.3436      1.00000
      6      -1.5991      1.00000
      7       1.6088      1.00000
      8       4.6176     -0.00000
      9       5.4160     -0.00000
     10       7.9267     -0.00000
     11       7.9871     -0.00000
     12      11.8927      0.00000
     13      12.1794      0.00000
     14      16.0665      0.00000
     15      16.2519      0.00000
     16      16.4953      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4299      1.00000
      2      -9.5128      1.00000
      3      -8.1596      1.00000
      4      -6.2881      1.00000
      5      -3.8581      1.00000
      6      -1.1267      1.00000
      7       2.0866      1.00000
      8       5.0257     -0.00000
      9       5.8073     -0.00000
     10       8.2965     -0.00000
     11       8.3510     -0.00000
     12      11.3423      0.00000
     13      11.8385      0.00000
     14      12.2972      0.00000
     15      12.6768      0.00000
     16      13.1857      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4299      1.00000
      2      -9.5128      1.00000
      3      -8.1596      1.00000
      4      -6.2881      1.00000
      5      -3.8581      1.00000
      6      -1.1267      1.00000
      7       2.0866      1.00000
      8       5.0257     -0.00000
      9       5.8073     -0.00000
     10       8.2965     -0.00000
     11       8.3510     -0.00000
     12      11.3423      0.00000
     13      11.8386      0.00000
     14      12.2973      0.00000
     15      12.6773      0.00000
     16      13.1894      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4299      1.00000
      2      -9.5128      1.00000
      3      -8.1596      1.00000
      4      -6.2881      1.00000
      5      -3.8581      1.00000
      6      -1.1267      1.00000
      7       2.0866      1.00000
      8       5.0257     -0.00000
      9       5.8073     -0.00000
     10       8.2965     -0.00000
     11       8.3510     -0.00000
     12      11.3423      0.00000
     13      11.8385      0.00000
     14      12.2969      0.00000
     15      12.6760      0.00000
     16      13.1840      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0206      1.00000
      2      -8.0995      1.00000
      3      -6.7381      1.00000
      4      -4.8586      1.00000
      5      -2.4096      1.00000
      6       0.2772      1.00000
      7       3.4130      0.03556
      8       5.6555     -0.00000
      9       6.5473     -0.00000
     10       6.8792     -0.00000
     11       7.0552     -0.00000
     12       8.0614     -0.00000
     13       9.4033      0.00000
     14       9.5787      0.00000
     15       9.8041      0.00000
     16      11.6065      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0206      1.00000
      2      -8.0995      1.00000
      3      -6.7381      1.00000
      4      -4.8586      1.00000
      5      -2.4096      1.00000
      6       0.2772      1.00000
      7       3.4130      0.03556
      8       5.6555     -0.00000
      9       6.5473     -0.00000
     10       6.8792     -0.00000
     11       7.0552     -0.00000
     12       8.0614     -0.00000
     13       9.4033      0.00000
     14       9.5787      0.00000
     15       9.8041      0.00000
     16      11.5930      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0206      1.00000
      2      -8.0995      1.00000
      3      -6.7381      1.00000
      4      -4.8586      1.00000
      5      -2.4096      1.00000
      6       0.2772      1.00000
      7       3.4130      0.03556
      8       5.6555     -0.00000
      9       6.5473     -0.00000
     10       6.8792     -0.00000
     11       7.0552     -0.00000
     12       8.0614     -0.00000
     13       9.4033      0.00000
     14       9.5787      0.00000
     15       9.8041      0.00000
     16      11.5865      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6636      1.00000
      2      -5.7365      1.00000
      3      -4.3635      1.00000
      4      -2.4896      1.00000
      5      -0.1460      1.00000
      6       0.8701      1.00000
      7       1.8491      1.00000
      8       2.8359      1.00440
      9       3.3798      0.10711
     10       5.0673     -0.00000
     11       5.8077     -0.00000
     12       7.3120     -0.00000
     13       8.3354     -0.00000
     14       8.9487      0.00000
     15       9.5786      0.00000
     16      10.7406      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6636      1.00000
      2      -5.7365      1.00000
      3      -4.3635      1.00000
      4      -2.4896      1.00000
      5      -0.1460      1.00000
      6       0.8701      1.00000
      7       1.8491      1.00000
      8       2.8359      1.00440
      9       3.3798      0.10709
     10       5.0673     -0.00000
     11       5.8077     -0.00000
     12       7.3120     -0.00000
     13       8.3355     -0.00000
     14       8.9488      0.00000
     15       9.5783      0.00000
     16      10.9261      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6636      1.00000
      2      -5.7365      1.00000
      3      -4.3635      1.00000
      4      -2.4896      1.00000
      5      -0.1460      1.00000
      6       0.8701      1.00000
      7       1.8491      1.00000
      8       2.8359      1.00440
      9       3.3799      0.10706
     10       5.0673     -0.00000
     11       5.8077     -0.00000
     12       7.3120     -0.00000
     13       8.3354     -0.00000
     14       8.9486      0.00000
     15       9.5781      0.00000
     16      10.6152      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3577      1.00000
      2      -3.3336      1.00000
      3      -2.4339      1.00000
      4      -2.4289      1.00000
      5      -1.2965      1.00000
      6      -0.9087      1.00000
      7       0.6429      1.00000
      8       1.3773      1.00000
      9       3.3772      0.11076
     10       3.5314     -0.03462
     11       5.6662     -0.00000
     12       6.0133     -0.00000
     13       8.4006     -0.00000
     14       8.8566      0.00000
     15      10.3410      0.00000
     16      10.5907      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3577      1.00000
      2      -3.3336      1.00000
      3      -2.4339      1.00000
      4      -2.4289      1.00000
      5      -1.2965      1.00000
      6      -0.9087      1.00000
      7       0.6429      1.00000
      8       1.3773      1.00000
      9       3.3772      0.11075
     10       3.5314     -0.03462
     11       5.6662     -0.00000
     12       6.0133     -0.00000
     13       8.4006     -0.00000
     14       8.8565      0.00000
     15      10.2306      0.00000
     16      10.5237      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3577      1.00000
      2      -3.3336      1.00000
      3      -2.4339      1.00000
      4      -2.4289      1.00000
      5      -1.2965      1.00000
      6      -0.9087      1.00000
      7       0.6429      1.00000
      8       1.3773      1.00000
      9       3.3773      0.11067
     10       3.5314     -0.03462
     11       5.6662     -0.00000
     12       6.0133     -0.00000
     13       8.4006     -0.00000
     14       8.8565      0.00000
     15      10.5024      0.00000
     16      11.0224      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4908      1.00000
      2      -8.5711      1.00000
      3      -7.2124      1.00000
      4      -5.3354      1.00000
      5      -2.8908      1.00000
      6      -0.1861      1.00000
      7       3.0034      1.03386
      8       5.7871     -0.00000
      9       6.5714     -0.00000
     10       8.5575     -0.00000
     11       8.6739     -0.00000
     12       9.3261      0.00000
     13       9.4688      0.00000
     14       9.7027      0.00000
     15       9.9053      0.00000
     16      10.6175      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4908      1.00000
      2      -8.5711      1.00000
      3      -7.2124      1.00000
      4      -5.3354      1.00000
      5      -2.8908      1.00000
      6      -0.1861      1.00000
      7       3.0034      1.03386
      8       5.7871     -0.00000
      9       6.5714     -0.00000
     10       8.5575     -0.00000
     11       8.6739     -0.00000
     12       9.3260      0.00000
     13       9.4680      0.00000
     14       9.7028      0.00000
     15       9.9054      0.00000
     16      10.6335      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4908      1.00000
      2      -8.5711      1.00000
      3      -7.2124      1.00000
      4      -5.3354      1.00000
      5      -2.8908      1.00000
      6      -0.1861      1.00000
      7       3.0034      1.03386
      8       5.7871     -0.00000
      9       6.5714     -0.00000
     10       8.5575     -0.00000
     11       8.6739     -0.00000
     12       9.3260      0.00000
     13       9.4683      0.00000
     14       9.7031      0.00000
     15       9.9053      0.00000
     16      10.6178      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6099      1.00000
      2      -6.6841      1.00000
      3      -5.3147      1.00000
      4      -3.4337      1.00000
      5      -0.9905      1.00000
      6       1.6095      1.00000
      7       3.5523     -0.03169
      8       4.5025     -0.00000
      9       5.1361     -0.00000
     10       5.9175     -0.00000
     11       6.9394     -0.00000
     12       7.4351     -0.00000
     13       7.8247     -0.00000
     14       8.1501     -0.00000
     15       8.2576     -0.00000
     16       9.2850      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6099      1.00000
      2      -6.6841      1.00000
      3      -5.3147      1.00000
      4      -3.4337      1.00000
      5      -0.9905      1.00000
      6       1.6095      1.00000
      7       3.5523     -0.03169
      8       4.5025     -0.00000
      9       5.1361     -0.00000
     10       5.9175     -0.00000
     11       6.9394     -0.00000
     12       7.4351     -0.00000
     13       7.8245     -0.00000
     14       8.1501     -0.00000
     15       8.2577     -0.00000
     16       9.2847      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6099      1.00000
      2      -6.6841      1.00000
      3      -5.3147      1.00000
      4      -3.4337      1.00000
      5      -0.9905      1.00000
      6       1.6095      1.00000
      7       3.5523     -0.03169
      8       4.5025     -0.00000
      9       5.1361     -0.00000
     10       5.9175     -0.00000
     11       6.9394     -0.00000
     12       7.4351     -0.00000
     13       7.8246     -0.00000
     14       8.1502     -0.00000
     15       8.2577     -0.00000
     16       9.2843      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6099      1.00000
      2      -6.6841      1.00000
      3      -5.3147      1.00000
      4      -3.4337      1.00000
      5      -0.9905      1.00000
      6       1.6095      1.00000
      7       3.5523     -0.03169
      8       4.5025     -0.00000
      9       5.1361     -0.00000
     10       5.9175     -0.00000
     11       6.9394     -0.00000
     12       7.4351     -0.00000
     13       7.8246     -0.00000
     14       8.1506     -0.00000
     15       8.2578     -0.00000
     16      10.0229      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6099      1.00000
      2      -6.6841      1.00000
      3      -5.3147      1.00000
      4      -3.4337      1.00000
      5      -0.9905      1.00000
      6       1.6095      1.00000
      7       3.5523     -0.03169
      8       4.5025     -0.00000
      9       5.1361     -0.00000
     10       5.9175     -0.00000
     11       6.9394     -0.00000
     12       7.4351     -0.00000
     13       7.8244     -0.00000
     14       8.1502     -0.00000
     15       8.2576     -0.00000
     16       9.2868      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6099      1.00000
      2      -6.6841      1.00000
      3      -5.3147      1.00000
      4      -3.4337      1.00000
      5      -0.9905      1.00000
      6       1.6095      1.00000
      7       3.5523     -0.03169
      8       4.5025     -0.00000
      9       5.1361     -0.00000
     10       5.9175     -0.00000
     11       6.9394     -0.00000
     12       7.4351     -0.00000
     13       7.8244     -0.00000
     14       8.1504     -0.00000
     15       8.2576     -0.00000
     16       9.3116      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7754      1.00000
      2      -3.8456      1.00000
      3      -2.4779      1.00000
      4      -1.0116      1.00000
      5      -0.7193      1.00000
      6      -0.0823      1.00000
      7       1.2867      1.00000
      8       2.2210      1.00000
      9       3.3102      0.33641
     10       4.4851     -0.00000
     11       5.4199     -0.00000
     12       6.2489     -0.00000
     13       7.1178     -0.00000
     14       7.7493     -0.00000
     15       8.1524     -0.00000
     16       8.5645     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7754      1.00000
      2      -3.8456      1.00000
      3      -2.4779      1.00000
      4      -1.0116      1.00000
      5      -0.7193      1.00000
      6      -0.0823      1.00000
      7       1.2867      1.00000
      8       2.2210      1.00000
      9       3.3102      0.33639
     10       4.4851     -0.00000
     11       5.4199     -0.00000
     12       6.2489     -0.00000
     13       7.1178     -0.00000
     14       7.7492     -0.00000
     15       8.1523     -0.00000
     16       8.5637     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7754      1.00000
      2      -3.8456      1.00000
      3      -2.4779      1.00000
      4      -1.0116      1.00000
      5      -0.7193      1.00000
      6      -0.0823      1.00000
      7       1.2867      1.00000
      8       2.2210      1.00000
      9       3.3102      0.33629
     10       4.4851     -0.00000
     11       5.4199     -0.00000
     12       6.2489     -0.00000
     13       7.1178     -0.00000
     14       7.7492     -0.00000
     15       8.1523     -0.00000
     16       8.5643     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7754      1.00000
      2      -3.8456      1.00000
      3      -2.4779      1.00000
      4      -1.0116      1.00000
      5      -0.7193      1.00000
      6      -0.0823      1.00000
      7       1.2867      1.00000
      8       2.2210      1.00000
      9       3.3102      0.33642
     10       4.4851     -0.00000
     11       5.4199     -0.00000
     12       6.2489     -0.00000
     13       7.1178     -0.00000
     14       7.7492     -0.00000
     15       8.1524     -0.00000
     16       8.5636     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7754      1.00000
      2      -3.8456      1.00000
      3      -2.4779      1.00000
      4      -1.0116      1.00000
      5      -0.7193      1.00000
      6      -0.0823      1.00000
      7       1.2867      1.00000
      8       2.2210      1.00000
      9       3.3102      0.33629
     10       4.4851     -0.00000
     11       5.4199     -0.00000
     12       6.2489     -0.00000
     13       7.1178     -0.00000
     14       7.7492     -0.00000
     15       8.1524     -0.00000
     16       8.5636     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7754      1.00000
      2      -3.8456      1.00000
      3      -2.4779      1.00000
      4      -1.0116      1.00000
      5      -0.7193      1.00000
      6      -0.0823      1.00000
      7       1.2867      1.00000
      8       2.2210      1.00000
      9       3.3102      0.33639
     10       4.4851     -0.00000
     11       5.4199     -0.00000
     12       6.2489     -0.00000
     13       7.1178     -0.00000
     14       7.7492     -0.00000
     15       8.1524     -0.00000
     16       8.5641     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2558      1.00000
      2      -4.3223      1.00000
      3      -2.9470      1.00000
      4      -1.1010      1.00000
      5       1.1283      1.00000
      6       2.0801      1.00000
      7       2.2495      1.00000
      8       2.9719      1.02781
      9       3.4698     -0.02462
     10       4.2354     -0.00000
     11       4.4829     -0.00000
     12       4.8373     -0.00000
     13       6.2011     -0.00000
     14       6.8447     -0.00000
     15       7.2406     -0.00000
     16       8.7097     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2558      1.00000
      2      -4.3223      1.00000
      3      -2.9470      1.00000
      4      -1.1010      1.00000
      5       1.1283      1.00000
      6       2.0801      1.00000
      7       2.2495      1.00000
      8       2.9719      1.02781
      9       3.4698     -0.02462
     10       4.2354     -0.00000
     11       4.4829     -0.00000
     12       4.8373     -0.00000
     13       6.2011     -0.00000
     14       6.8447     -0.00000
     15       7.2406     -0.00000
     16       8.7491      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2558      1.00000
      2      -4.3223      1.00000
      3      -2.9470      1.00000
      4      -1.1010      1.00000
      5       1.1283      1.00000
      6       2.0801      1.00000
      7       2.2495      1.00000
      8       2.9719      1.02781
      9       3.4698     -0.02462
     10       4.2354     -0.00000
     11       4.4829     -0.00000
     12       4.8373     -0.00000
     13       6.2011     -0.00000
     14       6.8447     -0.00000
     15       7.2406     -0.00000
     16       8.7057     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9723      1.00000
      2      -1.9502      1.00000
      3      -1.0667      1.00000
      4      -1.0194      1.00000
      5       0.0746      1.00000
      6       0.4465      1.00000
      7       1.6958      1.00000
      8       1.8900      1.00000
      9       2.5311      1.00000
     10       2.5736      1.00000
     11       4.2062     -0.00000
     12       5.0569     -0.00000
     13       5.2583     -0.00000
     14       6.1409     -0.00000
     15       7.0507     -0.00000
     16       7.3437     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9723      1.00000
      2      -1.9502      1.00000
      3      -1.0667      1.00000
      4      -1.0194      1.00000
      5       0.0746      1.00000
      6       0.4465      1.00000
      7       1.6958      1.00000
      8       1.8900      1.00000
      9       2.5311      1.00000
     10       2.5736      1.00000
     11       4.2062     -0.00000
     12       5.0569     -0.00000
     13       5.2583     -0.00000
     14       6.1409     -0.00000
     15       7.0507     -0.00000
     16       7.3448     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9723      1.00000
      2      -1.9502      1.00000
      3      -1.0667      1.00000
      4      -1.0194      1.00000
      5       0.0746      1.00000
      6       0.4465      1.00000
      7       1.6958      1.00000
      8       1.8900      1.00000
      9       2.5311      1.00000
     10       2.5736      1.00000
     11       4.2062     -0.00000
     12       5.0569     -0.00000
     13       5.2583     -0.00000
     14       6.1409     -0.00000
     15       7.0508     -0.00000
     16       7.3432     -0.00000
 Fermi energy:         3.2696841033

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8994      1.00000
      2      -9.9835      1.00000
      3      -8.6330      1.00000
      4      -6.7647      1.00000
      5      -4.3437      1.00000
      6      -1.5992      1.00000
      7       1.6087      1.00000
      8       4.6176     -0.00000
      9       5.4159     -0.00000
     10       7.9267     -0.00000
     11       7.9871     -0.00000
     12      11.8926      0.00000
     13      12.1793      0.00000
     14      16.0712      0.00000
     15      16.3414      0.00000
     16      16.6576      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4300      1.00000
      2      -9.5129      1.00000
      3      -8.1597      1.00000
      4      -6.2883      1.00000
      5      -3.8582      1.00000
      6      -1.1268      1.00000
      7       2.0865      1.00000
      8       5.0256     -0.00000
      9       5.8073     -0.00000
     10       8.2965     -0.00000
     11       8.3510     -0.00000
     12      11.3423      0.00000
     13      11.8387      0.00000
     14      12.2970      0.00000
     15      12.6776      0.00000
     16      13.2222      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4300      1.00000
      2      -9.5129      1.00000
      3      -8.1597      1.00000
      4      -6.2883      1.00000
      5      -3.8582      1.00000
      6      -1.1268      1.00000
      7       2.0865      1.00000
      8       5.0256     -0.00000
      9       5.8073     -0.00000
     10       8.2965     -0.00000
     11       8.3510     -0.00000
     12      11.3422      0.00000
     13      11.8384      0.00000
     14      12.2975      0.00000
     15      12.6783      0.00000
     16      13.2065      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4300      1.00000
      2      -9.5129      1.00000
      3      -8.1597      1.00000
      4      -6.2883      1.00000
      5      -3.8582      1.00000
      6      -1.1268      1.00000
      7       2.0865      1.00000
      8       5.0256     -0.00000
      9       5.8073     -0.00000
     10       8.2965     -0.00000
     11       8.3510     -0.00000
     12      11.3422      0.00000
     13      11.8384      0.00000
     14      12.2970      0.00000
     15      12.6760      0.00000
     16      13.1805      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0207      1.00000
      2      -8.0997      1.00000
      3      -6.7382      1.00000
      4      -4.8588      1.00000
      5      -2.4097      1.00000
      6       0.2771      1.00000
      7       3.4129      0.03573
      8       5.6554     -0.00000
      9       6.5472     -0.00000
     10       6.8791     -0.00000
     11       7.0552     -0.00000
     12       8.0612     -0.00000
     13       9.4032      0.00000
     14       9.5786      0.00000
     15       9.8040      0.00000
     16      11.6041      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0207      1.00000
      2      -8.0997      1.00000
      3      -6.7382      1.00000
      4      -4.8588      1.00000
      5      -2.4097      1.00000
      6       0.2771      1.00000
      7       3.4129      0.03572
      8       5.6554     -0.00000
      9       6.5472     -0.00000
     10       6.8791     -0.00000
     11       7.0552     -0.00000
     12       8.0612     -0.00000
     13       9.4032      0.00000
     14       9.5786      0.00000
     15       9.8040      0.00000
     16      11.5842      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0207      1.00000
      2      -8.0997      1.00000
      3      -6.7382      1.00000
      4      -4.8588      1.00000
      5      -2.4097      1.00000
      6       0.2771      1.00000
      7       3.4129      0.03572
      8       5.6554     -0.00000
      9       6.5472     -0.00000
     10       6.8791     -0.00000
     11       7.0552     -0.00000
     12       8.0612     -0.00000
     13       9.4032      0.00000
     14       9.5786      0.00000
     15       9.8040      0.00000
     16      11.7138      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6638      1.00000
      2      -5.7366      1.00000
      3      -4.3637      1.00000
      4      -2.4899      1.00000
      5      -0.1462      1.00000
      6       0.8699      1.00000
      7       1.8490      1.00000
      8       2.8358      1.00439
      9       3.3796      0.10762
     10       5.0670     -0.00000
     11       5.8076     -0.00000
     12       7.3118     -0.00000
     13       8.3353     -0.00000
     14       8.9487      0.00000
     15       9.5782      0.00000
     16      10.6294      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6638      1.00000
      2      -5.7366      1.00000
      3      -4.3637      1.00000
      4      -2.4899      1.00000
      5      -0.1462      1.00000
      6       0.8699      1.00000
      7       1.8490      1.00000
      8       2.8358      1.00439
      9       3.3796      0.10762
     10       5.0670     -0.00000
     11       5.8076     -0.00000
     12       7.3118     -0.00000
     13       8.3353     -0.00000
     14       8.9486      0.00000
     15       9.5784      0.00000
     16      10.9359      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6638      1.00000
      2      -5.7366      1.00000
      3      -4.3637      1.00000
      4      -2.4899      1.00000
      5      -0.1462      1.00000
      6       0.8699      1.00000
      7       1.8490      1.00000
      8       2.8358      1.00439
      9       3.3796      0.10765
     10       5.0669     -0.00000
     11       5.8076     -0.00000
     12       7.3118     -0.00000
     13       8.3354     -0.00000
     14       8.9487      0.00000
     15       9.5782      0.00000
     16      10.6270      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3578      1.00000
      2      -3.3338      1.00000
      3      -2.4341      1.00000
      4      -2.4291      1.00000
      5      -1.2966      1.00000
      6      -0.9089      1.00000
      7       0.6426      1.00000
      8       1.3769      1.00000
      9       3.3770      0.11137
     10       3.5313     -0.03463
     11       5.6660     -0.00000
     12       6.0132     -0.00000
     13       8.4005     -0.00000
     14       8.8568      0.00000
     15      10.5042      0.00000
     16      10.5965      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3578      1.00000
      2      -3.3338      1.00000
      3      -2.4341      1.00000
      4      -2.4291      1.00000
      5      -1.2966      1.00000
      6      -0.9089      1.00000
      7       0.6426      1.00000
      8       1.3769      1.00000
      9       3.3770      0.11138
     10       3.5313     -0.03463
     11       5.6660     -0.00000
     12       6.0132     -0.00000
     13       8.4005     -0.00000
     14       8.8564      0.00000
     15      10.2988      0.00000
     16      10.5901      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3578      1.00000
      2      -3.3338      1.00000
      3      -2.4341      1.00000
      4      -2.4291      1.00000
      5      -1.2966      1.00000
      6      -0.9089      1.00000
      7       0.6426      1.00000
      8       1.3769      1.00000
      9       3.3770      0.11142
     10       3.5313     -0.03463
     11       5.6660     -0.00000
     12       6.0132     -0.00000
     13       8.4005     -0.00000
     14       8.8565      0.00000
     15      10.5261      0.00000
     16      11.4078      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4909      1.00000
      2      -8.5712      1.00000
      3      -7.2126      1.00000
      4      -5.3356      1.00000
      5      -2.8910      1.00000
      6      -0.1862      1.00000
      7       3.0033      1.03385
      8       5.7870     -0.00000
      9       6.5713     -0.00000
     10       8.5574     -0.00000
     11       8.6738     -0.00000
     12       9.3260      0.00000
     13       9.4686      0.00000
     14       9.7026      0.00000
     15       9.9053      0.00000
     16      10.6180      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4909      1.00000
      2      -8.5712      1.00000
      3      -7.2126      1.00000
      4      -5.3356      1.00000
      5      -2.8910      1.00000
      6      -0.1862      1.00000
      7       3.0033      1.03385
      8       5.7870     -0.00000
      9       6.5713     -0.00000
     10       8.5574     -0.00000
     11       8.6739     -0.00000
     12       9.3260      0.00000
     13       9.4678      0.00000
     14       9.7025      0.00000
     15       9.9080      0.00000
     16      10.7231      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4909      1.00000
      2      -8.5712      1.00000
      3      -7.2126      1.00000
      4      -5.3356      1.00000
      5      -2.8910      1.00000
      6      -0.1862      1.00000
      7       3.0033      1.03385
      8       5.7870     -0.00000
      9       6.5713     -0.00000
     10       8.5574     -0.00000
     11       8.6738     -0.00000
     12       9.3260      0.00000
     13       9.4679      0.00000
     14       9.7028      0.00000
     15       9.9052      0.00000
     16      10.6443      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6100      1.00000
      2      -6.6842      1.00000
      3      -5.3149      1.00000
      4      -3.4340      1.00000
      5      -0.9906      1.00000
      6       1.6094      1.00000
      7       3.5522     -0.03171
      8       4.5024     -0.00000
      9       5.1359     -0.00000
     10       5.9173     -0.00000
     11       6.9393     -0.00000
     12       7.4349     -0.00000
     13       7.8246     -0.00000
     14       8.1501     -0.00000
     15       8.2577     -0.00000
     16       9.7166      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6100      1.00000
      2      -6.6842      1.00000
      3      -5.3149      1.00000
      4      -3.4340      1.00000
      5      -0.9906      1.00000
      6       1.6094      1.00000
      7       3.5522     -0.03171
      8       4.5024     -0.00000
      9       5.1359     -0.00000
     10       5.9173     -0.00000
     11       6.9393     -0.00000
     12       7.4349     -0.00000
     13       7.8243     -0.00000
     14       8.1500     -0.00000
     15       8.2577     -0.00000
     16       9.2859      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6100      1.00000
      2      -6.6842      1.00000
      3      -5.3149      1.00000
      4      -3.4340      1.00000
      5      -0.9906      1.00000
      6       1.6094      1.00000
      7       3.5522     -0.03171
      8       4.5024     -0.00000
      9       5.1359     -0.00000
     10       5.9173     -0.00000
     11       6.9393     -0.00000
     12       7.4349     -0.00000
     13       7.8247     -0.00000
     14       8.1500     -0.00000
     15       8.2582     -0.00000
     16       9.7263      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6100      1.00000
      2      -6.6842      1.00000
      3      -5.3149      1.00000
      4      -3.4340      1.00000
      5      -0.9906      1.00000
      6       1.6094      1.00000
      7       3.5522     -0.03171
      8       4.5024     -0.00000
      9       5.1359     -0.00000
     10       5.9173     -0.00000
     11       6.9393     -0.00000
     12       7.4349     -0.00000
     13       7.8244     -0.00000
     14       8.1501     -0.00000
     15       8.2575     -0.00000
     16       9.3146      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6100      1.00000
      2      -6.6842      1.00000
      3      -5.3149      1.00000
      4      -3.4340      1.00000
      5      -0.9906      1.00000
      6       1.6094      1.00000
      7       3.5522     -0.03171
      8       4.5024     -0.00000
      9       5.1359     -0.00000
     10       5.9173     -0.00000
     11       6.9393     -0.00000
     12       7.4348     -0.00000
     13       7.8244     -0.00000
     14       8.1502     -0.00000
     15       8.2575     -0.00000
     16       9.2979      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6100      1.00000
      2      -6.6842      1.00000
      3      -5.3149      1.00000
      4      -3.4340      1.00000
      5      -0.9906      1.00000
      6       1.6094      1.00000
      7       3.5522     -0.03171
      8       4.5024     -0.00000
      9       5.1359     -0.00000
     10       5.9173     -0.00000
     11       6.9393     -0.00000
     12       7.4349     -0.00000
     13       7.8252     -0.00000
     14       8.1506     -0.00000
     15       8.2588     -0.00000
     16       9.9151      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7756      1.00000
      2      -3.8458      1.00000
      3      -2.4780      1.00000
      4      -1.0118      1.00000
      5      -0.7196      1.00000
      6      -0.0824      1.00000
      7       1.2865      1.00000
      8       2.2208      1.00000
      9       3.3098      0.33767
     10       4.4850     -0.00000
     11       5.4197     -0.00000
     12       6.2488     -0.00000
     13       7.1177     -0.00000
     14       7.7491     -0.00000
     15       8.1522     -0.00000
     16       8.5654     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7756      1.00000
      2      -3.8458      1.00000
      3      -2.4780      1.00000
      4      -1.0118      1.00000
      5      -0.7196      1.00000
      6      -0.0824      1.00000
      7       1.2865      1.00000
      8       2.2208      1.00000
      9       3.3098      0.33768
     10       4.4850     -0.00000
     11       5.4197     -0.00000
     12       6.2488     -0.00000
     13       7.1177     -0.00000
     14       7.7491     -0.00000
     15       8.1523     -0.00000
     16       8.5638     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7756      1.00000
      2      -3.8458      1.00000
      3      -2.4780      1.00000
      4      -1.0118      1.00000
      5      -0.7196      1.00000
      6      -0.0824      1.00000
      7       1.2865      1.00000
      8       2.2208      1.00000
      9       3.3098      0.33774
     10       4.4850     -0.00000
     11       5.4197     -0.00000
     12       6.2488     -0.00000
     13       7.1177     -0.00000
     14       7.7492     -0.00000
     15       8.1522     -0.00000
     16       8.5636     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7756      1.00000
      2      -3.8458      1.00000
      3      -2.4780      1.00000
      4      -1.0118      1.00000
      5      -0.7196      1.00000
      6      -0.0824      1.00000
      7       1.2865      1.00000
      8       2.2208      1.00000
      9       3.3098      0.33767
     10       4.4850     -0.00000
     11       5.4197     -0.00000
     12       6.2488     -0.00000
     13       7.1177     -0.00000
     14       7.7491     -0.00000
     15       8.1522     -0.00000
     16       8.5638     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7756      1.00000
      2      -3.8458      1.00000
      3      -2.4780      1.00000
      4      -1.0118      1.00000
      5      -0.7196      1.00000
      6      -0.0824      1.00000
      7       1.2865      1.00000
      8       2.2208      1.00000
      9       3.3098      0.33774
     10       4.4850     -0.00000
     11       5.4197     -0.00000
     12       6.2488     -0.00000
     13       7.1177     -0.00000
     14       7.7491     -0.00000
     15       8.1523     -0.00000
     16       8.5638     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7756      1.00000
      2      -3.8458      1.00000
      3      -2.4780      1.00000
      4      -1.0118      1.00000
      5      -0.7196      1.00000
      6      -0.0824      1.00000
      7       1.2865      1.00000
      8       2.2208      1.00000
      9       3.3098      0.33768
     10       4.4850     -0.00000
     11       5.4197     -0.00000
     12       6.2488     -0.00000
     13       7.1177     -0.00000
     14       7.7491     -0.00000
     15       8.1522     -0.00000
     16       8.5638     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2559      1.00000
      2      -4.3224      1.00000
      3      -2.9472      1.00000
      4      -1.1013      1.00000
      5       1.1282      1.00000
      6       2.0800      1.00000
      7       2.2494      1.00000
      8       2.9718      1.02778
      9       3.4697     -0.02457
     10       4.2353     -0.00000
     11       4.4827     -0.00000
     12       4.8371     -0.00000
     13       6.2008     -0.00000
     14       6.8444     -0.00000
     15       7.2405     -0.00000
     16       8.6993     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2559      1.00000
      2      -4.3224      1.00000
      3      -2.9472      1.00000
      4      -1.1013      1.00000
      5       1.1282      1.00000
      6       2.0800      1.00000
      7       2.2494      1.00000
      8       2.9718      1.02778
      9       3.4697     -0.02457
     10       4.2353     -0.00000
     11       4.4827     -0.00000
     12       4.8371     -0.00000
     13       6.2009     -0.00000
     14       6.8444     -0.00000
     15       7.2404     -0.00000
     16       8.6948     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2559      1.00000
      2      -4.3224      1.00000
      3      -2.9472      1.00000
      4      -1.1013      1.00000
      5       1.1282      1.00000
      6       2.0800      1.00000
      7       2.2494      1.00000
      8       2.9718      1.02778
      9       3.4697     -0.02457
     10       4.2353     -0.00000
     11       4.4827     -0.00000
     12       4.8371     -0.00000
     13       6.2008     -0.00000
     14       6.8444     -0.00000
     15       7.2404     -0.00000
     16       8.6887     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9724      1.00000
      2      -1.9504      1.00000
      3      -1.0668      1.00000
      4      -1.0195      1.00000
      5       0.0744      1.00000
      6       0.4463      1.00000
      7       1.6957      1.00000
      8       1.8897      1.00000
      9       2.5308      1.00000
     10       2.5734      1.00000
     11       4.2060     -0.00000
     12       5.0567     -0.00000
     13       5.2581     -0.00000
     14       6.1406     -0.00000
     15       7.0506     -0.00000
     16       7.3437     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9724      1.00000
      2      -1.9504      1.00000
      3      -1.0668      1.00000
      4      -1.0195      1.00000
      5       0.0744      1.00000
      6       0.4463      1.00000
      7       1.6957      1.00000
      8       1.8897      1.00000
      9       2.5308      1.00000
     10       2.5734      1.00000
     11       4.2060     -0.00000
     12       5.0567     -0.00000
     13       5.2581     -0.00000
     14       6.1406     -0.00000
     15       7.0505     -0.00000
     16       7.3432     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9724      1.00000
      2      -1.9504      1.00000
      3      -1.0668      1.00000
      4      -1.0195      1.00000
      5       0.0744      1.00000
      6       0.4463      1.00000
      7       1.6957      1.00000
      8       1.8897      1.00000
      9       2.5308      1.00000
     10       2.5734      1.00000
     11       4.2060     -0.00000
     12       5.0567     -0.00000
     13       5.2582     -0.00000
     14       6.1406     -0.00000
     15       7.0505     -0.00000
     16       7.3431     -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
  8.066  13.768  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.415 -61.649   0.000  -0.138   0.000  -0.000  -0.014  -0.000
-61.649  32.930  -0.000   0.064  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.078  -0.000  -0.000  -0.322   0.000  -0.000
 -0.138   0.064  -0.000   1.756  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.014   0.009   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000  -0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     55.0542: real time     55.2543
    FORNL :  cpu time      0.2286: real time      0.2302
    FORCOR:  cpu time      1.2555: real time      1.2587
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.677E-05 0.759E-05 0.183E+03   0.506E-13 0.258E-13 -.182E+03   -.700E-05 -.509E-05 -.119E+01
   0.866E-06 0.300E-05 0.914E+02   0.170E-15 0.676E-14 -.912E+02   0.592E-06 -.532E-05 -.150E+00
   -.693E-05 0.222E-04 -.430E+00   -.142E-12 -.903E-13 0.472E+00   0.700E-05 -.224E-04 -.625E-01
   0.196E-04 0.923E-05 -.930E+02   0.134E-12 0.817E-13 0.926E+02   -.204E-04 -.285E-05 0.490E+00
   0.110E-04 0.648E-05 -.181E+03   -.380E-13 -.206E-13 0.180E+03   -.140E-04 -.105E-04 0.909E+00
 -----------------------------------------------------------------------------------------------
   0.332E-04 0.509E-04 0.405E-02   0.439E-14 0.346E-14 -.568E-13   -.339E-04 -.462E-04 -.454E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000002     -0.168438
      0.00000      0.00000      2.33311         0.000002     -0.000003      0.126985
      1.42873      0.82488      4.66145        -0.000000     -0.000001     -0.018875
      2.85746      1.64976      6.97884        -0.000000      0.000006      0.021493
      0.00000      0.00000      9.37133        -0.000002     -0.000004      0.038835
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000004     -0.000435


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82532616 eV

  energy  without entropy=      -13.82559501  energy(sigma->0) =      -13.82541578
 
 d Force = 0.4041792E-03[ 0.308E-03, 0.500E-03]  d Energy = 0.4518988E-03-0.477E-04
 d Force = 0.1271382E+01[ 0.127E+01, 0.127E+01]  d Ewald  = 0.1271382E+01-0.418E-06


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


    POTLOK:  cpu time      1.2537: real time      1.2569


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.112E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.2809
 eigenvalue spectrum of G is  7.2809


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


    WAVPRE:  cpu time      0.0039: real time      0.0401
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2541: real time      1.2573
    EDDIAG:  cpu time     77.9767: real time     78.2742
    CHARGE:  cpu time      0.0965: real time      0.0970
 writing wavefunctions
     LOOP+:  cpu time   1012.9051: real time   1016.9658


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


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time     78.3455: real time     78.6458
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.7014: real time     80.0106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1766793E-02  (-0.1295333E-02)
 number of electron      15.0000000 magnetization      -0.0003712
 augmentation part       -0.0004600 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -698.17941705
  -exchange      EXHF   =        33.25601412
  -V(xc)+E(xc)   XCENC  =       -83.55066611
  PAW double counting   =    100014.39505766   -99913.43340804
  entropy T*S    EENTRO =         0.00061599
  eigenvalues    EBANDS =       -34.68498627
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82355201 eV

  energy without entropy =      -13.82416800  energy(sigma->0) =      -13.82375734
  exchange ACFDT corr.  =        -0.00575356  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time     78.2913: real time     78.5913
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.6470: real time     79.9507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9541256E-03  (-0.8694664E-03)
 number of electron      15.0000000 magnetization      -0.0003746
 augmentation part       -0.0004527 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.74462956
  -exchange      EXHF   =        33.25340665
  -V(xc)+E(xc)   XCENC  =       -83.55161117
  PAW double counting   =    100010.66355038   -99909.70179256
  entropy T*S    EENTRO =         0.00062500
  eigenvalues    EBANDS =       -35.11726663
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82450614 eV

  energy without entropy =      -13.82513114  energy(sigma->0) =      -13.82471447
  exchange ACFDT corr.  =        -0.00576653  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7976: real time      0.7993
    TRIAL :  cpu time     78.4454: real time     78.7454
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.8001: real time     80.1038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5887492E-03  (-0.3695859E-03)
 number of electron      15.0000000 magnetization      -0.0003786
 augmentation part       -0.0004505 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.45553378
  -exchange      EXHF   =        33.25113864
  -V(xc)+E(xc)   XCENC  =       -83.55244178
  PAW double counting   =    100012.46638728   -99911.50463672
  entropy T*S    EENTRO =         0.00065384
  eigenvalues    EBANDS =       -35.40385429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82509489 eV

  energy without entropy =      -13.82574873  energy(sigma->0) =      -13.82531284
  exchange ACFDT corr.  =        -0.00577142  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7953: real time      0.7971
    TRIAL :  cpu time     78.3153: real time     78.6156
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.6681: real time     79.9722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2398269E-03  (-0.2078246E-03)
 number of electron      15.0000000 magnetization      -0.0003830
 augmentation part       -0.0004529 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.46200072
  -exchange      EXHF   =        33.25042187
  -V(xc)+E(xc)   XCENC  =       -83.55273144
  PAW double counting   =    100019.13754818   -99918.17584411
  entropy T*S    EENTRO =         0.00067055
  eigenvalues    EBANDS =       -35.39660310
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82533471 eV

  energy without entropy =      -13.82600527  energy(sigma->0) =      -13.82555823
  exchange ACFDT corr.  =        -0.00574027  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7999: real time      0.8017
    TRIAL :  cpu time     78.3171: real time     78.6228
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.6748: real time     79.9841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460934E-03  (-0.1223612E-03)
 number of electron      15.0000000 magnetization      -0.0003876
 augmentation part       -0.0004559 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.56492529
  -exchange      EXHF   =        33.25073229
  -V(xc)+E(xc)   XCENC  =       -83.55265535
  PAW double counting   =    100027.96385144   -99927.00222225
  entropy T*S    EENTRO =         0.00066621
  eigenvalues    EBANDS =       -35.29415295
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82548081 eV

  energy without entropy =      -13.82614702  energy(sigma->0) =      -13.82570288
  exchange ACFDT corr.  =        -0.00571952  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7973: real time      0.7988
    TRIAL :  cpu time     78.2070: real time     78.5048
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.5621: real time     79.8634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8973541E-04  (-0.6570985E-04)
 number of electron      15.0000000 magnetization      -0.0003924
 augmentation part       -0.0004569 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.60698673
  -exchange      EXHF   =        33.25125568
  -V(xc)+E(xc)   XCENC  =       -83.55249433
  PAW double counting   =    100038.71708197   -99937.75557178
  entropy T*S    EENTRO =         0.00065470
  eigenvalues    EBANDS =       -35.25274233
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82557054 eV

  energy without entropy =      -13.82622525  energy(sigma->0) =      -13.82578878
  exchange ACFDT corr.  =        -0.00571932  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time     78.2863: real time     78.5856
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.6406: real time     79.9435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4375046E-04  (-0.2933919E-04)
 number of electron      15.0000000 magnetization      -0.0003973
 augmentation part       -0.0004548 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.60129677
  -exchange      EXHF   =        33.25164744
  -V(xc)+E(xc)   XCENC  =       -83.55236682
  PAW double counting   =    100050.23330158   -99949.27182780
  entropy T*S    EENTRO =         0.00064976
  eigenvalues    EBANDS =       -35.25894738
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82561429 eV

  energy without entropy =      -13.82626406  energy(sigma->0) =      -13.82583088
  exchange ACFDT corr.  =        -0.00572737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7967: real time      0.7984
    TRIAL :  cpu time     78.1922: real time     78.4920
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.5464: real time     79.8499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2212471E-04  (-0.2070672E-04)
 number of electron      15.0000000 magnetization      -0.0004024
 augmentation part       -0.0004501 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.60722606
  -exchange      EXHF   =        33.25188356
  -V(xc)+E(xc)   XCENC  =       -83.55228427
  PAW double counting   =    100062.19805404   -99961.23652711
  entropy T*S    EENTRO =         0.00065250
  eigenvalues    EBANDS =       -35.25340709
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82563642 eV

  energy without entropy =      -13.82628892  energy(sigma->0) =      -13.82585392
  exchange ACFDT corr.  =        -0.00573087  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4590
    SETDIJ:  cpu time      0.7982: real time      0.8000
    TRIAL :  cpu time     78.2413: real time     78.5450
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.5968: real time     79.9043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1603729E-04  (-0.1302763E-04)
 number of electron      15.0000000 magnetization      -0.0004075
 augmentation part       -0.0004445 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.62806864
  -exchange      EXHF   =        33.25195612
  -V(xc)+E(xc)   XCENC  =       -83.55225608
  PAW double counting   =    100074.40968751   -99973.44815666
  entropy T*S    EENTRO =         0.00065625
  eigenvalues    EBANDS =       -35.23268795
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82565246 eV

  energy without entropy =      -13.82630871  energy(sigma->0) =      -13.82587121
  exchange ACFDT corr.  =        -0.00572780  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7977: real time      0.7996
    TRIAL :  cpu time     78.3797: real time     78.6810
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.0305: real time     78.3308
    CHARGE:  cpu time      0.0965: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time    157.7643: real time    158.3697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9700621E-05  (-0.6412186E-05)
 number of electron      15.0000000 magnetization      -0.0004127
 augmentation part       -0.0004390 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.79183650
  -Hartree energ DENC   =      -697.63481195
  -exchange      EXHF   =        33.25175678
  -V(xc)+E(xc)   XCENC  =       -83.55227881
  PAW double counting   =    100085.81356186   -99984.85204185
  entropy T*S    EENTRO =         0.00065709
  eigenvalues    EBANDS =       -35.22585227
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82566216 eV

  energy without entropy =      -13.82631925  energy(sigma->0) =      -13.82588119
  exchange ACFDT corr.  =        -0.00572390  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0548


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8855       2 -69.7671       3 -69.8468       4 -69.7720       5 -69.9166
 
 
 
 E-fermi :   3.2686     XC(G=0):  -5.1231     alpha+bet : -8.9779

 Fermi energy:         3.2685820415

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8940      1.00000
      2      -9.9702      1.00000
      3      -8.6253      1.00000
      4      -6.7674      1.00000
      5      -4.3471      1.00000
      6      -1.5994      1.00000
      7       1.6038      1.00000
      8       4.6078     -0.00000
      9       5.4131     -0.00000
     10       7.9237     -0.00000
     11       7.9830     -0.00000
     12      11.8911      0.00000
     13      12.1754      0.00000
     14      16.0691      0.00000
     15      16.2264      0.00000
     16      16.4076      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4246      1.00000
      2      -9.4996      1.00000
      3      -8.1520      1.00000
      4      -6.2911      1.00000
      5      -3.8617      1.00000
      6      -1.1271      1.00000
      7       2.0815      1.00000
      8       5.0161     -0.00000
      9       5.8045     -0.00000
     10       8.2937     -0.00000
     11       8.3470     -0.00000
     12      11.3457      0.00000
     13      11.8488      0.00000
     14      12.2945      0.00000
     15      12.6767      0.00000
     16      13.1908      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4246      1.00000
      2      -9.4996      1.00000
      3      -8.1520      1.00000
      4      -6.2911      1.00000
      5      -3.8617      1.00000
      6      -1.1271      1.00000
      7       2.0815      1.00000
      8       5.0161     -0.00000
      9       5.8045     -0.00000
     10       8.2937     -0.00000
     11       8.3470     -0.00000
     12      11.3457      0.00000
     13      11.8489      0.00000
     14      12.2945      0.00000
     15      12.6770      0.00000
     16      13.1934      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4246      1.00000
      2      -9.4996      1.00000
      3      -8.1520      1.00000
      4      -6.2911      1.00000
      5      -3.8617      1.00000
      6      -1.1271      1.00000
      7       2.0815      1.00000
      8       5.0161     -0.00000
      9       5.8045     -0.00000
     10       8.2937     -0.00000
     11       8.3470     -0.00000
     12      11.3457      0.00000
     13      11.8488      0.00000
     14      12.2944      0.00000
     15      12.6762      0.00000
     16      13.1897      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0153      1.00000
      2      -8.0862      1.00000
      3      -6.7303      1.00000
      4      -4.8617      1.00000
      5      -2.4133      1.00000
      6       0.2768      1.00000
      7       3.4085      0.04079
      8       5.6563     -0.00000
      9       6.5437     -0.00000
     10       6.8894     -0.00000
     11       7.0530     -0.00000
     12       8.0693     -0.00000
     13       9.4003      0.00000
     14       9.5745      0.00000
     15       9.8023      0.00000
     16      11.6022      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0153      1.00000
      2      -8.0862      1.00000
      3      -6.7303      1.00000
      4      -4.8617      1.00000
      5      -2.4133      1.00000
      6       0.2768      1.00000
      7       3.4085      0.04079
      8       5.6563     -0.00000
      9       6.5437     -0.00000
     10       6.8894     -0.00000
     11       7.0530     -0.00000
     12       8.0693     -0.00000
     13       9.4003      0.00000
     14       9.5745      0.00000
     15       9.8023      0.00000
     16      11.5900      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0153      1.00000
      2      -8.0862      1.00000
      3      -6.7303      1.00000
      4      -4.8616      1.00000
      5      -2.4133      1.00000
      6       0.2768      1.00000
      7       3.4085      0.04079
      8       5.6563     -0.00000
      9       6.5437     -0.00000
     10       6.8894     -0.00000
     11       7.0530     -0.00000
     12       8.0693     -0.00000
     13       9.4003      0.00000
     14       9.5745      0.00000
     15       9.8023      0.00000
     16      11.5835      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6584      1.00000
      2      -5.7229      1.00000
      3      -4.3553      1.00000
      4      -2.4926      1.00000
      5      -0.1485      1.00000
      6       0.8755      1.00000
      7       1.8593      1.00000
      8       2.8383      1.00471
      9       3.3877      0.08480
     10       5.0645     -0.00000
     11       5.8026     -0.00000
     12       7.3086     -0.00000
     13       8.3267     -0.00000
     14       8.9460      0.00000
     15       9.5780      0.00000
     16      10.6900      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6584      1.00000
      2      -5.7229      1.00000
      3      -4.3553      1.00000
      4      -2.4926      1.00000
      5      -0.1485      1.00000
      6       0.8755      1.00000
      7       1.8593      1.00000
      8       2.8383      1.00471
      9       3.3877      0.08479
     10       5.0645     -0.00000
     11       5.8026     -0.00000
     12       7.3086     -0.00000
     13       8.3267     -0.00000
     14       8.9461      0.00000
     15       9.5779      0.00000
     16      10.8814      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6584      1.00000
      2      -5.7229      1.00000
      3      -4.3553      1.00000
      4      -2.4926      1.00000
      5      -0.1485      1.00000
      6       0.8755      1.00000
      7       1.8593      1.00000
      8       2.8383      1.00471
      9       3.3877      0.08478
     10       5.0645     -0.00000
     11       5.8026     -0.00000
     12       7.3086     -0.00000
     13       8.3267     -0.00000
     14       8.9460      0.00000
     15       9.5779      0.00000
     16      10.6118      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3525      1.00000
      2      -3.3283      1.00000
      3      -2.4190      1.00000
      4      -2.4162      1.00000
      5      -1.2864      1.00000
      6      -0.9010      1.00000
      7       0.6401      1.00000
      8       1.3736      1.00000
      9       3.3725      0.11995
     10       3.5288     -0.03472
     11       5.6651     -0.00000
     12       6.0129     -0.00000
     13       8.3954     -0.00000
     14       8.8530      0.00000
     15      10.2968      0.00000
     16      10.5590      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3525      1.00000
      2      -3.3283      1.00000
      3      -2.4190      1.00000
      4      -2.4162      1.00000
      5      -1.2864      1.00000
      6      -0.9010      1.00000
      7       0.6401      1.00000
      8       1.3736      1.00000
      9       3.3725      0.11994
     10       3.5288     -0.03472
     11       5.6651     -0.00000
     12       6.0129     -0.00000
     13       8.3954     -0.00000
     14       8.8530      0.00000
     15      10.2214      0.00000
     16      10.5202      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3525      1.00000
      2      -3.3283      1.00000
      3      -2.4190      1.00000
      4      -2.4162      1.00000
      5      -1.2864      1.00000
      6      -0.9010      1.00000
      7       0.6401      1.00000
      8       1.3737      1.00000
      9       3.3725      0.11990
     10       3.5288     -0.03472
     11       5.6651     -0.00000
     12       6.0129     -0.00000
     13       8.3954     -0.00000
     14       8.8530      0.00000
     15      10.4887      0.00000
     16      10.7092      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4855      1.00000
      2      -8.5578      1.00000
      3      -7.2047      1.00000
      4      -5.3384      1.00000
      5      -2.8945      1.00000
      6      -0.1865      1.00000
      7       2.9984      1.03337
      8       5.7785     -0.00000
      9       6.5686     -0.00000
     10       8.5589     -0.00000
     11       8.6758     -0.00000
     12       9.3292      0.00000
     13       9.4712      0.00000
     14       9.7112      0.00000
     15       9.9126      0.00000
     16      10.6268      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4855      1.00000
      2      -8.5578      1.00000
      3      -7.2047      1.00000
      4      -5.3384      1.00000
      5      -2.8945      1.00000
      6      -0.1865      1.00000
      7       2.9984      1.03337
      8       5.7785     -0.00000
      9       6.5686     -0.00000
     10       8.5589     -0.00000
     11       8.6758     -0.00000
     12       9.3292      0.00000
     13       9.4709      0.00000
     14       9.7113      0.00000
     15       9.9126      0.00000
     16      10.6375      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4855      1.00000
      2      -8.5578      1.00000
      3      -7.2047      1.00000
      4      -5.3384      1.00000
      5      -2.8945      1.00000
      6      -0.1865      1.00000
      7       2.9984      1.03337
      8       5.7785     -0.00000
      9       6.5686     -0.00000
     10       8.5589     -0.00000
     11       8.6758     -0.00000
     12       9.3291      0.00000
     13       9.4710      0.00000
     14       9.7114      0.00000
     15       9.9126      0.00000
     16      10.6270      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6046      1.00000
      2      -6.6706      1.00000
      3      -5.3067      1.00000
      4      -3.4368      1.00000
      5      -0.9941      1.00000
      6       1.6095      1.00000
      7       3.5561     -0.03064
      8       4.5112     -0.00000
      9       5.1377     -0.00000
     10       5.9253     -0.00000
     11       6.9403     -0.00000
     12       7.4346     -0.00000
     13       7.8236     -0.00000
     14       8.1528     -0.00000
     15       8.2581     -0.00000
     16       9.2881      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6046      1.00000
      2      -6.6706      1.00000
      3      -5.3067      1.00000
      4      -3.4368      1.00000
      5      -0.9941      1.00000
      6       1.6095      1.00000
      7       3.5561     -0.03064
      8       4.5112     -0.00000
      9       5.1377     -0.00000
     10       5.9253     -0.00000
     11       6.9403     -0.00000
     12       7.4346     -0.00000
     13       7.8235     -0.00000
     14       8.1528     -0.00000
     15       8.2581     -0.00000
     16       9.2880      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6046      1.00000
      2      -6.6706      1.00000
      3      -5.3067      1.00000
      4      -3.4368      1.00000
      5      -0.9941      1.00000
      6       1.6095      1.00000
      7       3.5561     -0.03064
      8       4.5112     -0.00000
      9       5.1377     -0.00000
     10       5.9253     -0.00000
     11       6.9403     -0.00000
     12       7.4346     -0.00000
     13       7.8236     -0.00000
     14       8.1528     -0.00000
     15       8.2581     -0.00000
     16       9.2879      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6046      1.00000
      2      -6.6706      1.00000
      3      -5.3067      1.00000
      4      -3.4368      1.00000
      5      -0.9941      1.00000
      6       1.6095      1.00000
      7       3.5561     -0.03064
      8       4.5112     -0.00000
      9       5.1377     -0.00000
     10       5.9253     -0.00000
     11       6.9403     -0.00000
     12       7.4346     -0.00000
     13       7.8236     -0.00000
     14       8.1530     -0.00000
     15       8.2582     -0.00000
     16       9.9992      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6046      1.00000
      2      -6.6706      1.00000
      3      -5.3067      1.00000
      4      -3.4368      1.00000
      5      -0.9941      1.00000
      6       1.6095      1.00000
      7       3.5561     -0.03064
      8       4.5112     -0.00000
      9       5.1377     -0.00000
     10       5.9253     -0.00000
     11       6.9403     -0.00000
     12       7.4346     -0.00000
     13       7.8235     -0.00000
     14       8.1528     -0.00000
     15       8.2581     -0.00000
     16       9.2893      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6046      1.00000
      2      -6.6706      1.00000
      3      -5.3067      1.00000
      4      -3.4368      1.00000
      5      -0.9941      1.00000
      6       1.6095      1.00000
      7       3.5561     -0.03064
      8       4.5112     -0.00000
      9       5.1377     -0.00000
     10       5.9253     -0.00000
     11       6.9403     -0.00000
     12       7.4346     -0.00000
     13       7.8235     -0.00000
     14       8.1529     -0.00000
     15       8.2581     -0.00000
     16       9.2951      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7702      1.00000
      2      -3.8319      1.00000
      3      -2.4692      1.00000
      4      -1.0065      1.00000
      5      -0.7200      1.00000
      6      -0.0702      1.00000
      7       1.2923      1.00000
      8       2.2199      1.00000
      9       3.3072      0.34313
     10       4.4851     -0.00000
     11       5.4180     -0.00000
     12       6.2526     -0.00000
     13       7.1247     -0.00000
     14       7.7474     -0.00000
     15       8.1537     -0.00000
     16       8.5696     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7702      1.00000
      2      -3.8319      1.00000
      3      -2.4692      1.00000
      4      -1.0065      1.00000
      5      -0.7200      1.00000
      6      -0.0702      1.00000
      7       1.2923      1.00000
      8       2.2199      1.00000
      9       3.3072      0.34311
     10       4.4851     -0.00000
     11       5.4180     -0.00000
     12       6.2526     -0.00000
     13       7.1247     -0.00000
     14       7.7474     -0.00000
     15       8.1536     -0.00000
     16       8.5693     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7702      1.00000
      2      -3.8319      1.00000
      3      -2.4692      1.00000
      4      -1.0065      1.00000
      5      -0.7200      1.00000
      6      -0.0702      1.00000
      7       1.2923      1.00000
      8       2.2199      1.00000
      9       3.3072      0.34306
     10       4.4851     -0.00000
     11       5.4180     -0.00000
     12       6.2526     -0.00000
     13       7.1247     -0.00000
     14       7.7474     -0.00000
     15       8.1536     -0.00000
     16       8.5695     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7702      1.00000
      2      -3.8319      1.00000
      3      -2.4692      1.00000
      4      -1.0065      1.00000
      5      -0.7200      1.00000
      6      -0.0702      1.00000
      7       1.2923      1.00000
      8       2.2199      1.00000
      9       3.3072      0.34313
     10       4.4851     -0.00000
     11       5.4180     -0.00000
     12       6.2526     -0.00000
     13       7.1247     -0.00000
     14       7.7474     -0.00000
     15       8.1537     -0.00000
     16       8.5693     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7702      1.00000
      2      -3.8319      1.00000
      3      -2.4692      1.00000
      4      -1.0065      1.00000
      5      -0.7200      1.00000
      6      -0.0702      1.00000
      7       1.2923      1.00000
      8       2.2199      1.00000
      9       3.3072      0.34306
     10       4.4851     -0.00000
     11       5.4180     -0.00000
     12       6.2526     -0.00000
     13       7.1247     -0.00000
     14       7.7474     -0.00000
     15       8.1537     -0.00000
     16       8.5693     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7702      1.00000
      2      -3.8319      1.00000
      3      -2.4692      1.00000
      4      -1.0065      1.00000
      5      -0.7200      1.00000
      6      -0.0702      1.00000
      7       1.2923      1.00000
      8       2.2199      1.00000
      9       3.3072      0.34311
     10       4.4851     -0.00000
     11       5.4180     -0.00000
     12       6.2526     -0.00000
     13       7.1247     -0.00000
     14       7.7474     -0.00000
     15       8.1537     -0.00000
     16       8.5695     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2506      1.00000
      2      -4.3086      1.00000
      3      -2.9386      1.00000
      4      -1.1037      1.00000
      5       1.1267      1.00000
      6       2.0851      1.00000
      7       2.2559      1.00000
      8       2.9820      1.03026
      9       3.4816     -0.03032
     10       4.2427     -0.00000
     11       4.4865     -0.00000
     12       4.8431     -0.00000
     13       6.1986     -0.00000
     14       6.8417     -0.00000
     15       7.2343     -0.00000
     16       8.7019     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2506      1.00000
      2      -4.3085      1.00000
      3      -2.9386      1.00000
      4      -1.1037      1.00000
      5       1.1267      1.00000
      6       2.0851      1.00000
      7       2.2559      1.00000
      8       2.9820      1.03026
      9       3.4816     -0.03032
     10       4.2427     -0.00000
     11       4.4865     -0.00000
     12       4.8431     -0.00000
     13       6.1986     -0.00000
     14       6.8417     -0.00000
     15       7.2343     -0.00000
     16       8.7364      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2506      1.00000
      2      -4.3085      1.00000
      3      -2.9386      1.00000
      4      -1.1037      1.00000
      5       1.1267      1.00000
      6       2.0851      1.00000
      7       2.2559      1.00000
      8       2.9820      1.03026
      9       3.4816     -0.03032
     10       4.2427     -0.00000
     11       4.4865     -0.00000
     12       4.8431     -0.00000
     13       6.1986     -0.00000
     14       6.8417     -0.00000
     15       7.2343     -0.00000
     16       8.6989     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9674      1.00000
      2      -1.9449      1.00000
      3      -1.0542      1.00000
      4      -1.0043      1.00000
      5       0.0848      1.00000
      6       0.4538      1.00000
      7       1.7006      1.00000
      8       1.8893      1.00000
      9       2.5304      1.00000
     10       2.5843      1.00001
     11       4.2093     -0.00000
     12       5.0531     -0.00000
     13       5.2577     -0.00000
     14       6.1373     -0.00000
     15       7.0493     -0.00000
     16       7.3431     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9674      1.00000
      2      -1.9449      1.00000
      3      -1.0542      1.00000
      4      -1.0043      1.00000
      5       0.0848      1.00000
      6       0.4538      1.00000
      7       1.7006      1.00000
      8       1.8893      1.00000
      9       2.5304      1.00000
     10       2.5843      1.00001
     11       4.2093     -0.00000
     12       5.0531     -0.00000
     13       5.2577     -0.00000
     14       6.1373     -0.00000
     15       7.0493     -0.00000
     16       7.3436     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9674      1.00000
      2      -1.9449      1.00000
      3      -1.0542      1.00000
      4      -1.0043      1.00000
      5       0.0848      1.00000
      6       0.4538      1.00000
      7       1.7006      1.00000
      8       1.8893      1.00000
      9       2.5304      1.00000
     10       2.5843      1.00001
     11       4.2093     -0.00000
     12       5.0531     -0.00000
     13       5.2577     -0.00000
     14       6.1373     -0.00000
     15       7.0494     -0.00000
     16       7.3429     -0.00000
 Fermi energy:         3.2685820415

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8942      1.00000
      2      -9.9704      1.00000
      3      -8.6254      1.00000
      4      -6.7677      1.00000
      5      -4.3473      1.00000
      6      -1.5996      1.00000
      7       1.6037      1.00000
      8       4.6077     -0.00000
      9       5.4130     -0.00000
     10       7.9237     -0.00000
     11       7.9829     -0.00000
     12      11.8910      0.00000
     13      12.1753      0.00000
     14      16.0721      0.00000
     15      16.3045      0.00000
     16      16.5878      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4248      1.00000
      2      -9.4997      1.00000
      3      -8.1522      1.00000
      4      -6.2913      1.00000
      5      -3.8618      1.00000
      6      -1.1273      1.00000
      7       2.0814      1.00000
      8       5.0160     -0.00000
      9       5.8044     -0.00000
     10       8.2936     -0.00000
     11       8.3470     -0.00000
     12      11.3456      0.00000
     13      11.8488      0.00000
     14      12.2944      0.00000
     15      12.6771      0.00000
     16      13.2175      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4248      1.00000
      2      -9.4997      1.00000
      3      -8.1522      1.00000
      4      -6.2913      1.00000
      5      -3.8618      1.00000
      6      -1.1273      1.00000
      7       2.0814      1.00000
      8       5.0160     -0.00000
      9       5.8044     -0.00000
     10       8.2936     -0.00000
     11       8.3470     -0.00000
     12      11.3456      0.00000
     13      11.8488      0.00000
     14      12.2946      0.00000
     15      12.6776      0.00000
     16      13.2058      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4248      1.00000
      2      -9.4997      1.00000
      3      -8.1522      1.00000
      4      -6.2913      1.00000
      5      -3.8618      1.00000
      6      -1.1273      1.00000
      7       2.0814      1.00000
      8       5.0160     -0.00000
      9       5.8044     -0.00000
     10       8.2936     -0.00000
     11       8.3470     -0.00000
     12      11.3456      0.00000
     13      11.8487      0.00000
     14      12.2943      0.00000
     15      12.6761      0.00000
     16      13.1871      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0155      1.00000
      2      -8.0864      1.00000
      3      -6.7304      1.00000
      4      -4.8620      1.00000
      5      -2.4135      1.00000
      6       0.2767      1.00000
      7       3.4084      0.04100
      8       5.6562     -0.00000
      9       6.5436     -0.00000
     10       6.8893     -0.00000
     11       7.0529     -0.00000
     12       8.0691     -0.00000
     13       9.4002      0.00000
     14       9.5744      0.00000
     15       9.8021      0.00000
     16      11.6003      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0155      1.00000
      2      -8.0864      1.00000
      3      -6.7304      1.00000
      4      -4.8620      1.00000
      5      -2.4135      1.00000
      6       0.2767      1.00000
      7       3.4084      0.04100
      8       5.6562     -0.00000
      9       6.5436     -0.00000
     10       6.8893     -0.00000
     11       7.0529     -0.00000
     12       8.0691     -0.00000
     13       9.4002      0.00000
     14       9.5744      0.00000
     15       9.8021      0.00000
     16      11.5820      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0155      1.00000
      2      -8.0864      1.00000
      3      -6.7304      1.00000
      4      -4.8620      1.00000
      5      -2.4135      1.00000
      6       0.2767      1.00000
      7       3.4084      0.04100
      8       5.6562     -0.00000
      9       6.5436     -0.00000
     10       6.8893     -0.00000
     11       7.0529     -0.00000
     12       8.0691     -0.00000
     13       9.4002      0.00000
     14       9.5744      0.00000
     15       9.8021      0.00000
     16      11.7166      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6585      1.00000
      2      -5.7231      1.00000
      3      -4.3555      1.00000
      4      -2.4929      1.00000
      5      -0.1487      1.00000
      6       0.8754      1.00000
      7       1.8592      1.00000
      8       2.8382      1.00470
      9       3.3874      0.08536
     10       5.0641     -0.00000
     11       5.8025     -0.00000
     12       7.3084     -0.00000
     13       8.3266     -0.00000
     14       8.9460      0.00000
     15       9.5778      0.00000
     16      10.6232      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6585      1.00000
      2      -5.7231      1.00000
      3      -4.3555      1.00000
      4      -2.4929      1.00000
      5      -0.1487      1.00000
      6       0.8754      1.00000
      7       1.8592      1.00000
      8       2.8382      1.00470
      9       3.3874      0.08536
     10       5.0641     -0.00000
     11       5.8025     -0.00000
     12       7.3084     -0.00000
     13       8.3266     -0.00000
     14       8.9460      0.00000
     15       9.5779      0.00000
     16      10.8933      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6585      1.00000
      2      -5.7231      1.00000
      3      -4.3555      1.00000
      4      -2.4929      1.00000
      5      -0.1487      1.00000
      6       0.8754      1.00000
      7       1.8592      1.00000
      8       2.8382      1.00470
      9       3.3874      0.08537
     10       5.0641     -0.00000
     11       5.8025     -0.00000
     12       7.3084     -0.00000
     13       8.3266     -0.00000
     14       8.9460      0.00000
     15       9.5778      0.00000
     16      10.6159      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3527      1.00000
      2      -3.3284      1.00000
      3      -2.4192      1.00000
      4      -2.4164      1.00000
      5      -1.2866      1.00000
      6      -0.9012      1.00000
      7       0.6398      1.00000
      8       1.3732      1.00000
      9       3.3721      0.12075
     10       3.5287     -0.03474
     11       5.6648     -0.00000
     12       6.0128     -0.00000
     13       8.3953     -0.00000
     14       8.8530      0.00000
     15      10.3959      0.00000
     16      10.5439      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3527      1.00000
      2      -3.3284      1.00000
      3      -2.4192      1.00000
      4      -2.4164      1.00000
      5      -1.2866      1.00000
      6      -0.9012      1.00000
      7       0.6398      1.00000
      8       1.3732      1.00000
      9       3.3721      0.12077
     10       3.5287     -0.03474
     11       5.6648     -0.00000
     12       6.0128     -0.00000
     13       8.3953     -0.00000
     14       8.8529      0.00000
     15      10.2630      0.00000
     16      10.5672      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3527      1.00000
      2      -3.3284      1.00000
      3      -2.4192      1.00000
      4      -2.4164      1.00000
      5      -1.2866      1.00000
      6      -0.9012      1.00000
      7       0.6398      1.00000
      8       1.3732      1.00000
      9       3.3721      0.12079
     10       3.5287     -0.03474
     11       5.6648     -0.00000
     12       6.0128     -0.00000
     13       8.3953     -0.00000
     14       8.8529      0.00000
     15      10.5109      0.00000
     16      11.3361      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4857      1.00000
      2      -8.5580      1.00000
      3      -7.2049      1.00000
      4      -5.3387      1.00000
      5      -2.8947      1.00000
      6      -0.1866      1.00000
      7       2.9983      1.03335
      8       5.7784     -0.00000
      9       6.5686     -0.00000
     10       8.5588     -0.00000
     11       8.6757     -0.00000
     12       9.3291      0.00000
     13       9.4711      0.00000
     14       9.7111      0.00000
     15       9.9125      0.00000
     16      10.6272      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4857      1.00000
      2      -8.5580      1.00000
      3      -7.2049      1.00000
      4      -5.3387      1.00000
      5      -2.8947      1.00000
      6      -0.1866      1.00000
      7       2.9983      1.03335
      8       5.7784     -0.00000
      9       6.5686     -0.00000
     10       8.5588     -0.00000
     11       8.6757     -0.00000
     12       9.3290      0.00000
     13       9.4707      0.00000
     14       9.7110      0.00000
     15       9.9143      0.00000
     16      10.7067      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4857      1.00000
      2      -8.5580      1.00000
      3      -7.2049      1.00000
      4      -5.3387      1.00000
      5      -2.8947      1.00000
      6      -0.1866      1.00000
      7       2.9983      1.03335
      8       5.7784     -0.00000
      9       6.5686     -0.00000
     10       8.5588     -0.00000
     11       8.6757     -0.00000
     12       9.3290      0.00000
     13       9.4708      0.00000
     14       9.7112      0.00000
     15       9.9125      0.00000
     16      10.6449      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6048      1.00000
      2      -6.6708      1.00000
      3      -5.3069      1.00000
      4      -3.4371      1.00000
      5      -0.9943      1.00000
      6       1.6094      1.00000
      7       3.5559     -0.03067
      8       4.5111     -0.00000
      9       5.1375     -0.00000
     10       5.9251     -0.00000
     11       6.9402     -0.00000
     12       7.4343     -0.00000
     13       7.8235     -0.00000
     14       8.1528     -0.00000
     15       8.2581     -0.00000
     16       9.6358      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6048      1.00000
      2      -6.6708      1.00000
      3      -5.3069      1.00000
      4      -3.4371      1.00000
      5      -0.9943      1.00000
      6       1.6094      1.00000
      7       3.5559     -0.03067
      8       4.5111     -0.00000
      9       5.1375     -0.00000
     10       5.9251     -0.00000
     11       6.9402     -0.00000
     12       7.4343     -0.00000
     13       7.8234     -0.00000
     14       8.1527     -0.00000
     15       8.2581     -0.00000
     16       9.2885      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6048      1.00000
      2      -6.6708      1.00000
      3      -5.3069      1.00000
      4      -3.4371      1.00000
      5      -0.9943      1.00000
      6       1.6094      1.00000
      7       3.5559     -0.03067
      8       4.5111     -0.00000
      9       5.1375     -0.00000
     10       5.9251     -0.00000
     11       6.9402     -0.00000
     12       7.4343     -0.00000
     13       7.8235     -0.00000
     14       8.1527     -0.00000
     15       8.2583     -0.00000
     16       9.6727      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6048      1.00000
      2      -6.6708      1.00000
      3      -5.3069      1.00000
      4      -3.4371      1.00000
      5      -0.9943      1.00000
      6       1.6094      1.00000
      7       3.5559     -0.03067
      8       4.5111     -0.00000
      9       5.1375     -0.00000
     10       5.9251     -0.00000
     11       6.9402     -0.00000
     12       7.4343     -0.00000
     13       7.8234     -0.00000
     14       8.1527     -0.00000
     15       8.2580     -0.00000
     16       9.3011      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6048      1.00000
      2      -6.6708      1.00000
      3      -5.3069      1.00000
      4      -3.4371      1.00000
      5      -0.9943      1.00000
      6       1.6094      1.00000
      7       3.5559     -0.03067
      8       4.5111     -0.00000
      9       5.1375     -0.00000
     10       5.9251     -0.00000
     11       6.9402     -0.00000
     12       7.4343     -0.00000
     13       7.8234     -0.00000
     14       8.1527     -0.00000
     15       8.2580     -0.00000
     16       9.2935      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6048      1.00000
      2      -6.6708      1.00000
      3      -5.3069      1.00000
      4      -3.4371      1.00000
      5      -0.9943      1.00000
      6       1.6094      1.00000
      7       3.5559     -0.03067
      8       4.5111     -0.00000
      9       5.1375     -0.00000
     10       5.9251     -0.00000
     11       6.9402     -0.00000
     12       7.4343     -0.00000
     13       7.8238     -0.00000
     14       8.1529     -0.00000
     15       8.2587     -0.00000
     16       9.8368      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7704      1.00000
      2      -3.8320      1.00000
      3      -2.4694      1.00000
      4      -1.0067      1.00000
      5      -0.7203      1.00000
      6      -0.0704      1.00000
      7       1.2921      1.00000
      8       2.2197      1.00000
      9       3.3067      0.34471
     10       4.4850     -0.00000
     11       5.4178     -0.00000
     12       6.2524     -0.00000
     13       7.1245     -0.00000
     14       7.7473     -0.00000
     15       8.1535     -0.00000
     16       8.5699     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7704      1.00000
      2      -3.8320      1.00000
      3      -2.4694      1.00000
      4      -1.0067      1.00000
      5      -0.7203      1.00000
      6      -0.0704      1.00000
      7       1.2921      1.00000
      8       2.2197      1.00000
      9       3.3067      0.34473
     10       4.4850     -0.00000
     11       5.4178     -0.00000
     12       6.2524     -0.00000
     13       7.1245     -0.00000
     14       7.7473     -0.00000
     15       8.1535     -0.00000
     16       8.5692     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7704      1.00000
      2      -3.8320      1.00000
      3      -2.4694      1.00000
      4      -1.0067      1.00000
      5      -0.7204      1.00000
      6      -0.0704      1.00000
      7       1.2921      1.00000
      8       2.2197      1.00000
      9       3.3067      0.34475
     10       4.4850     -0.00000
     11       5.4178     -0.00000
     12       6.2524     -0.00000
     13       7.1245     -0.00000
     14       7.7473     -0.00000
     15       8.1535     -0.00000
     16       8.5691     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7704      1.00000
      2      -3.8320      1.00000
      3      -2.4694      1.00000
      4      -1.0067      1.00000
      5      -0.7203      1.00000
      6      -0.0704      1.00000
      7       1.2921      1.00000
      8       2.2197      1.00000
      9       3.3067      0.34471
     10       4.4850     -0.00000
     11       5.4178     -0.00000
     12       6.2524     -0.00000
     13       7.1245     -0.00000
     14       7.7473     -0.00000
     15       8.1535     -0.00000
     16       8.5692     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7704      1.00000
      2      -3.8320      1.00000
      3      -2.4694      1.00000
      4      -1.0067      1.00000
      5      -0.7204      1.00000
      6      -0.0704      1.00000
      7       1.2921      1.00000
      8       2.2197      1.00000
      9       3.3067      0.34475
     10       4.4850     -0.00000
     11       5.4178     -0.00000
     12       6.2524     -0.00000
     13       7.1245     -0.00000
     14       7.7473     -0.00000
     15       8.1535     -0.00000
     16       8.5692     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7704      1.00000
      2      -3.8320      1.00000
      3      -2.4694      1.00000
      4      -1.0067      1.00000
      5      -0.7203      1.00000
      6      -0.0704      1.00000
      7       1.2921      1.00000
      8       2.2197      1.00000
      9       3.3067      0.34473
     10       4.4850     -0.00000
     11       5.4178     -0.00000
     12       6.2524     -0.00000
     13       7.1245     -0.00000
     14       7.7473     -0.00000
     15       8.1535     -0.00000
     16       8.5692     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2508      1.00000
      2      -4.3087      1.00000
      3      -2.9388      1.00000
      4      -1.1041      1.00000
      5       1.1266      1.00000
      6       2.0849      1.00000
      7       2.2558      1.00000
      8       2.9819      1.03024
      9       3.4815     -0.03027
     10       4.2426     -0.00000
     11       4.4863     -0.00000
     12       4.8429     -0.00000
     13       6.1983     -0.00000
     14       6.8414     -0.00000
     15       7.2341     -0.00000
     16       8.6940     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2508      1.00000
      2      -4.3087      1.00000
      3      -2.9388      1.00000
      4      -1.1041      1.00000
      5       1.1266      1.00000
      6       2.0849      1.00000
      7       2.2558      1.00000
      8       2.9819      1.03024
      9       3.4815     -0.03027
     10       4.2426     -0.00000
     11       4.4863     -0.00000
     12       4.8429     -0.00000
     13       6.1983     -0.00000
     14       6.8414     -0.00000
     15       7.2341     -0.00000
     16       8.6880     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2508      1.00000
      2      -4.3087      1.00000
      3      -2.9388      1.00000
      4      -1.1041      1.00000
      5       1.1266      1.00000
      6       2.0849      1.00000
      7       2.2558      1.00000
      8       2.9819      1.03024
      9       3.4815     -0.03027
     10       4.2426     -0.00000
     11       4.4863     -0.00000
     12       4.8429     -0.00000
     13       6.1983     -0.00000
     14       6.8414     -0.00000
     15       7.2341     -0.00000
     16       8.6839     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9676      1.00000
      2      -1.9450      1.00000
      3      -1.0544      1.00000
      4      -1.0045      1.00000
      5       0.0846      1.00000
      6       0.4536      1.00000
      7       1.7004      1.00000
      8       1.8890      1.00000
      9       2.5301      1.00000
     10       2.5841      1.00001
     11       4.2091     -0.00000
     12       5.0529     -0.00000
     13       5.2576     -0.00000
     14       6.1369     -0.00000
     15       7.0492     -0.00000
     16       7.3431     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9676      1.00000
      2      -1.9450      1.00000
      3      -1.0544      1.00000
      4      -1.0045      1.00000
      5       0.0846      1.00000
      6       0.4536      1.00000
      7       1.7004      1.00000
      8       1.8890      1.00000
      9       2.5300      1.00000
     10       2.5841      1.00001
     11       4.2091     -0.00000
     12       5.0529     -0.00000
     13       5.2576     -0.00000
     14       6.1369     -0.00000
     15       7.0491     -0.00000
     16       7.3428     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9676      1.00000
      2      -1.9450      1.00000
      3      -1.0544      1.00000
      4      -1.0045      1.00000
      5       0.0846      1.00000
      6       0.4536      1.00000
      7       1.7004      1.00000
      8       1.8890      1.00000
      9       2.5300      1.00000
     10       2.5841      1.00001
     11       4.2091     -0.00000
     12       5.0529     -0.00000
     13       5.2576     -0.00000
     14       6.1369     -0.00000
     15       7.0492     -0.00000
     16       7.3428     -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
  8.066  13.768  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.410 -61.646   0.000  -0.143   0.000  -0.000  -0.013  -0.000
-61.646  32.929  -0.000   0.067  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.078  -0.000  -0.000  -0.322   0.000  -0.000
 -0.143   0.067  -0.000   1.756  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000  -0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.004   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     55.9041: real time     56.1068
    FORNL :  cpu time      0.2279: real time      0.2296
    FORCOR:  cpu time      1.2495: real time      1.2527
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.433E-05 0.102E-04 0.182E+03   0.507E-13 0.260E-13 -.182E+03   -.530E-05 -.789E-05 -.118E+01
   -.312E-05 0.398E-05 0.914E+02   -.295E-14 -.763E-15 -.911E+02   0.539E-05 -.630E-05 -.166E+00
   -.106E-04 0.215E-04 -.667E+00   -.141E-12 -.778E-13 0.702E+00   0.119E-04 -.212E-04 -.401E-01
   0.229E-04 0.688E-05 -.931E+02   0.136E-12 0.774E-13 0.926E+02   -.242E-04 -.466E-05 0.522E+00
   0.183E-04 0.454E-05 -.180E+03   -.388E-13 -.214E-13 0.179E+03   -.215E-04 -.658E-05 0.858E+00
 -----------------------------------------------------------------------------------------------
   0.328E-04 0.490E-04 0.373E-02   0.439E-14 0.346E-14 -.568E-13   -.337E-04 -.466E-04 -.908E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000002     -0.166311
      0.00000      0.00000      2.33311         0.000002     -0.000002      0.118861
      1.42873      0.82488      4.65864         0.000001      0.000000     -0.002624
      2.85746      1.64976      6.97832         0.000000      0.000003      0.029744
      0.00000      0.00000      9.38095        -0.000003     -0.000003      0.020330
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001     -0.005487


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82566216 eV

  energy  without entropy=      -13.82631925  energy(sigma->0) =      -13.82588119
 
 d Force = 0.3013678E-03[ 0.187E-03, 0.415E-03]  d Energy = 0.3359924E-03-0.346E-04
 d Force = 0.1677049E+01[ 0.167E+01, 0.168E+01]  d Ewald  = 0.1677049E+01-0.411E-06


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


    POTLOK:  cpu time      1.2536: real time      1.2569


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.630E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.0030
 eigenvalue spectrum of G is  7.0030


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


    WAVPRE:  cpu time      0.0040: real time      0.0610
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0327: real time      0.0328
    POTLOK:  cpu time      1.2557: real time      1.2590
    EDDIAG:  cpu time     78.1077: real time     78.4089
    CHARGE:  cpu time      0.0967: real time      0.0972
 writing wavefunctions
     LOOP+:  cpu time   1013.0453: real time   1017.6464


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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time     78.0999: real time     78.4103
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.4572: real time     79.7718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1282425E-03  (-0.1910217E-03)
 number of electron      15.0000000 magnetization      -0.0004470
 augmentation part       -0.0004577 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.08454953
  -Hartree energ DENC   =      -697.03903674
  -exchange      EXHF   =        33.24907971
  -V(xc)+E(xc)   XCENC  =       -83.55324761
  PAW double counting   =    100081.13468806   -99980.17292529
  entropy T*S    EENTRO =         0.00063516
  eigenvalues    EBANDS =       -35.11065168
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82552421 eV

  energy without entropy =      -13.82615937  energy(sigma->0) =      -13.82573593
  exchange ACFDT corr.  =        -0.00575535  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4588
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time     78.1350: real time     78.4448
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.4895: real time     79.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9556612E-04  (-0.1186294E-03)
 number of electron      15.0000000 magnetization      -0.0004511
 augmentation part       -0.0004570 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.08454953
  -Hartree energ DENC   =      -696.95687034
  -exchange      EXHF   =        33.24846735
  -V(xc)+E(xc)   XCENC  =       -83.55346780
  PAW double counting   =    100082.01290212   -99981.05113941
  entropy T*S    EENTRO =         0.00063485
  eigenvalues    EBANDS =       -35.19208063
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82561978 eV

  energy without entropy =      -13.82625463  energy(sigma->0) =      -13.82583140
  exchange ACFDT corr.  =        -0.00575537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.8010: real time      0.8026
    TRIAL :  cpu time     78.2755: real time     78.5837
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.6333: real time     79.9451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8345379E-04  (-0.5108336E-04)
 number of electron      15.0000000 magnetization      -0.0004559
 augmentation part       -0.0004576 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.08454953
  -Hartree energ DENC   =      -696.89957629
  -exchange      EXHF   =        33.24785702
  -V(xc)+E(xc)   XCENC  =       -83.55368093
  PAW double counting   =    100083.50830467   -99982.54656988
  entropy T*S    EENTRO =         0.00063600
  eigenvalues    EBANDS =       -35.24860644
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82570323 eV

  energy without entropy =      -13.82633923  energy(sigma->0) =      -13.82591523
  exchange ACFDT corr.  =        -0.00575708  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7998: real time      0.8014
    TRIAL :  cpu time     78.2169: real time     78.5293
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.5744: real time     79.8903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2788369E-04  (-0.3891743E-04)
 number of electron      15.0000000 magnetization      -0.0004612
 augmentation part       -0.0004583 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.08454953
  -Hartree energ DENC   =      -696.89266379
  -exchange      EXHF   =        33.24758765
  -V(xc)+E(xc)   XCENC  =       -83.55377847
  PAW double counting   =    100086.06559456   -99985.10383578
  entropy T*S    EENTRO =         0.00063611
  eigenvalues    EBANDS =       -35.25520507
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82573112 eV

  energy without entropy =      -13.82636723  energy(sigma->0) =      -13.82594315
  exchange ACFDT corr.  =        -0.00575616  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time     78.0119: real time     78.3197
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0986: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     79.3659: real time     79.6773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2421679E-04  (-0.1334646E-04)
 number of electron      15.0000000 magnetization      -0.0004669
 augmentation part       -0.0004578 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.08454953
  -Hartree energ DENC   =      -696.90636326
  -exchange      EXHF   =        33.24760774
  -V(xc)+E(xc)   XCENC  =       -83.55377818
  PAW double counting   =    100091.00656414   -99990.04479554
  entropy T*S    EENTRO =         0.00063249
  eigenvalues    EBANDS =       -35.24156013
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82575533 eV

  energy without entropy =      -13.82638783  energy(sigma->0) =      -13.82596617
  exchange ACFDT corr.  =        -0.00575438  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time     78.3911: real time     78.7023
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     79.7462: real time     80.0610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9638377E-05  (-0.1094775E-04)
 number of electron      15.0000000 magnetization      -0.0004727
 augmentation part       -0.0004560 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.08454953
  -Hartree energ DENC   =      -696.91716348
  -exchange      EXHF   =        33.24772328
  -V(xc)+E(xc)   XCENC  =       -83.55374125
  PAW double counting   =    100097.59934050   -99996.63762114
  entropy T*S    EENTRO =         0.00062757
  eigenvalues    EBANDS =       -35.23086916
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82576497 eV

  energy without entropy =      -13.82639254  energy(sigma->0) =      -13.82597416
  exchange ACFDT corr.  =        -0.00575670  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7976: real time      0.7993
    TRIAL :  cpu time     78.5346: real time     78.8379
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.0066: real time     78.3038
    CHARGE:  cpu time      0.0967: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time    157.8961: real time    158.5002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6194536E-05  (-0.4335030E-05)
 number of electron      15.0000000 magnetization      -0.0004787
 augmentation part       -0.0004534 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.08454953
  -Hartree energ DENC   =      -696.92155621
  -exchange      EXHF   =        33.24788303
  -V(xc)+E(xc)   XCENC  =       -83.55370598
  PAW double counting   =    100104.46572960  -100003.50404245
  entropy T*S    EENTRO =         0.00062443
  eigenvalues    EBANDS =       -35.22658085
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82577117 eV

  energy without entropy =      -13.82639560  energy(sigma->0) =      -13.82597931
  exchange ACFDT corr.  =        -0.00576110  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9595


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8905       2 -69.7734       3 -69.8495       4 -69.7683       5 -69.9131
 
 
 
 E-fermi :   3.2685     XC(G=0):  -5.1238     alpha+bet : -8.9779

 Fermi energy:         3.2684703115

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8937      1.00000
      2      -9.9686      1.00000
      3      -8.6248      1.00000
      4      -6.7684      1.00000
      5      -4.3499      1.00000
      6      -1.6006      1.00000
      7       1.6002      1.00000
      8       4.6051     -0.00000
      9       5.4134     -0.00000
     10       7.9240     -0.00000
     11       7.9814     -0.00000
     12      11.8905      0.00000
     13      12.1745      0.00000
     14      16.0687      0.00000
     15      16.2045      0.00000
     16      16.3578      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4243      1.00000
      2      -9.4979      1.00000
      3      -8.1515      1.00000
      4      -6.2920      1.00000
      5      -3.8645      1.00000
      6      -1.1283      1.00000
      7       2.0779      1.00000
      8       5.0134     -0.00000
      9       5.8048     -0.00000
     10       8.2939     -0.00000
     11       8.3457     -0.00000
     12      11.3455      0.00000
     13      11.8502      0.00000
     14      12.2936      0.00000
     15      12.6757      0.00000
     16      13.1905      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4243      1.00000
      2      -9.4979      1.00000
      3      -8.1515      1.00000
      4      -6.2920      1.00000
      5      -3.8645      1.00000
      6      -1.1283      1.00000
      7       2.0779      1.00000
      8       5.0134     -0.00000
      9       5.8048     -0.00000
     10       8.2939     -0.00000
     11       8.3457     -0.00000
     12      11.3455      0.00000
     13      11.8503      0.00000
     14      12.2937      0.00000
     15      12.6760      0.00000
     16      13.1927      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4243      1.00000
      2      -9.4979      1.00000
      3      -8.1515      1.00000
      4      -6.2920      1.00000
      5      -3.8645      1.00000
      6      -1.1283      1.00000
      7       2.0779      1.00000
      8       5.0134     -0.00000
      9       5.8048     -0.00000
     10       8.2939     -0.00000
     11       8.3457     -0.00000
     12      11.3455      0.00000
     13      11.8502      0.00000
     14      12.2935      0.00000
     15      12.6754      0.00000
     16      13.1896      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0150      1.00000
      2      -8.0845      1.00000
      3      -6.7297      1.00000
      4      -4.8626      1.00000
      5      -2.4161      1.00000
      6       0.2756      1.00000
      7       3.4052      0.04491
      8       5.6556     -0.00000
      9       6.5426     -0.00000
     10       6.8902     -0.00000
     11       7.0533     -0.00000
     12       8.0699     -0.00000
     13       9.4000      0.00000
     14       9.5737      0.00000
     15       9.8012      0.00000
     16      11.5987      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0150      1.00000
      2      -8.0845      1.00000
      3      -6.7297      1.00000
      4      -4.8626      1.00000
      5      -2.4161      1.00000
      6       0.2756      1.00000
      7       3.4052      0.04491
      8       5.6556     -0.00000
      9       6.5426     -0.00000
     10       6.8902     -0.00000
     11       7.0533     -0.00000
     12       8.0699     -0.00000
     13       9.4000      0.00000
     14       9.5737      0.00000
     15       9.8012      0.00000
     16      11.5872      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0150      1.00000
      2      -8.0845      1.00000
      3      -6.7297      1.00000
      4      -4.8626      1.00000
      5      -2.4161      1.00000
      6       0.2756      1.00000
      7       3.4052      0.04491
      8       5.6556     -0.00000
      9       6.5426     -0.00000
     10       6.8902     -0.00000
     11       7.0533     -0.00000
     12       8.0699     -0.00000
     13       9.4000      0.00000
     14       9.5737      0.00000
     15       9.8012      0.00000
     16      11.5809      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6580      1.00000
      2      -5.7211      1.00000
      3      -4.3546      1.00000
      4      -2.4934      1.00000
      5      -0.1509      1.00000
      6       0.8759      1.00000
      7       1.8604      1.00000
      8       2.8378      1.00476
      9       3.3883      0.08003
     10       5.0638     -0.00000
     11       5.7993     -0.00000
     12       7.3060     -0.00000
     13       8.3241     -0.00000
     14       8.9464      0.00000
     15       9.5770      0.00000
     16      10.6679      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6580      1.00000
      2      -5.7211      1.00000
      3      -4.3546      1.00000
      4      -2.4934      1.00000
      5      -0.1509      1.00000
      6       0.8759      1.00000
      7       1.8604      1.00000
      8       2.8378      1.00476
      9       3.3883      0.08002
     10       5.0638     -0.00000
     11       5.7994     -0.00000
     12       7.3060     -0.00000
     13       8.3241     -0.00000
     14       8.9464      0.00000
     15       9.5769      0.00000
     16      10.8431      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6580      1.00000
      2      -5.7211      1.00000
      3      -4.3546      1.00000
      4      -2.4933      1.00000
      5      -0.1509      1.00000
      6       0.8759      1.00000
      7       1.8604      1.00000
      8       2.8378      1.00476
      9       3.3883      0.08002
     10       5.0638     -0.00000
     11       5.7994     -0.00000
     12       7.3060     -0.00000
     13       8.3241     -0.00000
     14       8.9464      0.00000
     15       9.5769      0.00000
     16      10.6083      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3523      1.00000
      2      -3.3278      1.00000
      3      -2.4171      1.00000
      4      -2.4145      1.00000
      5      -1.2854      1.00000
      6      -0.9003      1.00000
      7       0.6395      1.00000
      8       1.3727      1.00000
      9       3.3699      0.12470
     10       3.5260     -0.03484
     11       5.6641     -0.00000
     12       6.0116     -0.00000
     13       8.3921     -0.00000
     14       8.8506      0.00000
     15      10.2749      0.00000
     16      10.5480      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3523      1.00000
      2      -3.3278      1.00000
      3      -2.4171      1.00000
      4      -2.4145      1.00000
      5      -1.2854      1.00000
      6      -0.9003      1.00000
      7       0.6395      1.00000
      8       1.3727      1.00000
      9       3.3699      0.12470
     10       3.5260     -0.03484
     11       5.6641     -0.00000
     12       6.0116     -0.00000
     13       8.3921     -0.00000
     14       8.8506      0.00000
     15      10.2186      0.00000
     16      10.5184      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3523      1.00000
      2      -3.3278      1.00000
      3      -2.4171      1.00000
      4      -2.4145      1.00000
      5      -1.2854      1.00000
      6      -0.9003      1.00000
      7       0.6395      1.00000
      8       1.3728      1.00000
      9       3.3700      0.12468
     10       3.5260     -0.03484
     11       5.6641     -0.00000
     12       6.0116     -0.00000
     13       8.3921     -0.00000
     14       8.8506      0.00000
     15      10.4560      0.00000
     16      10.5917      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4852      1.00000
      2      -8.5561      1.00000
      3      -7.2042      1.00000
      4      -5.3393      1.00000
      5      -2.8973      1.00000
      6      -0.1877      1.00000
      7       2.9949      1.03298
      8       5.7761     -0.00000
      9       6.5689     -0.00000
     10       8.5585     -0.00000
     11       8.6765     -0.00000
     12       9.3291      0.00000
     13       9.4694      0.00000
     14       9.7133      0.00000
     15       9.9130      0.00000
     16      10.6278      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4852      1.00000
      2      -8.5561      1.00000
      3      -7.2042      1.00000
      4      -5.3393      1.00000
      5      -2.8973      1.00000
      6      -0.1877      1.00000
      7       2.9949      1.03298
      8       5.7761     -0.00000
      9       6.5689     -0.00000
     10       8.5585     -0.00000
     11       8.6765     -0.00000
     12       9.3291      0.00000
     13       9.4693      0.00000
     14       9.7134      0.00000
     15       9.9130      0.00000
     16      10.6363      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4852      1.00000
      2      -8.5561      1.00000
      3      -7.2042      1.00000
      4      -5.3393      1.00000
      5      -2.8973      1.00000
      6      -0.1877      1.00000
      7       2.9949      1.03298
      8       5.7761     -0.00000
      9       6.5689     -0.00000
     10       8.5585     -0.00000
     11       8.6765     -0.00000
     12       9.3291      0.00000
     13       9.4693      0.00000
     14       9.7135      0.00000
     15       9.9130      0.00000
     16      10.6280      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6043      1.00000
      2      -6.6689      1.00000
      3      -5.3061      1.00000
      4      -3.4376      1.00000
      5      -0.9968      1.00000
      6       1.6084      1.00000
      7       3.5560     -0.03017
      8       4.5117     -0.00000
      9       5.1361     -0.00000
     10       5.9259     -0.00000
     11       6.9397     -0.00000
     12       7.4342     -0.00000
     13       7.8230     -0.00000
     14       8.1531     -0.00000
     15       8.2580     -0.00000
     16       9.2876      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6043      1.00000
      2      -6.6689      1.00000
      3      -5.3061      1.00000
      4      -3.4376      1.00000
      5      -0.9968      1.00000
      6       1.6084      1.00000
      7       3.5560     -0.03017
      8       4.5117     -0.00000
      9       5.1361     -0.00000
     10       5.9259     -0.00000
     11       6.9397     -0.00000
     12       7.4342     -0.00000
     13       7.8229     -0.00000
     14       8.1531     -0.00000
     15       8.2580     -0.00000
     16       9.2875      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6043      1.00000
      2      -6.6689      1.00000
      3      -5.3061      1.00000
      4      -3.4376      1.00000
      5      -0.9968      1.00000
      6       1.6084      1.00000
      7       3.5560     -0.03017
      8       4.5117     -0.00000
      9       5.1361     -0.00000
     10       5.9259     -0.00000
     11       6.9397     -0.00000
     12       7.4342     -0.00000
     13       7.8230     -0.00000
     14       8.1531     -0.00000
     15       8.2580     -0.00000
     16       9.2875      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6043      1.00000
      2      -6.6689      1.00000
      3      -5.3061      1.00000
      4      -3.4376      1.00000
      5      -0.9968      1.00000
      6       1.6084      1.00000
      7       3.5560     -0.03017
      8       4.5117     -0.00000
      9       5.1361     -0.00000
     10       5.9259     -0.00000
     11       6.9397     -0.00000
     12       7.4342     -0.00000
     13       7.8229     -0.00000
     14       8.1533     -0.00000
     15       8.2580     -0.00000
     16       9.9833      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6043      1.00000
      2      -6.6689      1.00000
      3      -5.3061      1.00000
      4      -3.4376      1.00000
      5      -0.9968      1.00000
      6       1.6084      1.00000
      7       3.5560     -0.03017
      8       4.5117     -0.00000
      9       5.1361     -0.00000
     10       5.9259     -0.00000
     11       6.9397     -0.00000
     12       7.4342     -0.00000
     13       7.8229     -0.00000
     14       8.1531     -0.00000
     15       8.2580     -0.00000
     16       9.2886      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6043      1.00000
      2      -6.6689      1.00000
      3      -5.3061      1.00000
      4      -3.4376      1.00000
      5      -0.9968      1.00000
      6       1.6084      1.00000
      7       3.5560     -0.03017
      8       4.5117     -0.00000
      9       5.1361     -0.00000
     10       5.9259     -0.00000
     11       6.9397     -0.00000
     12       7.4342     -0.00000
     13       7.8229     -0.00000
     14       8.1531     -0.00000
     15       8.2580     -0.00000
     16       9.2916      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7699      1.00000
      2      -3.8301      1.00000
      3      -2.4685      1.00000
      4      -1.0064      1.00000
      5      -0.7202      1.00000
      6      -0.0687      1.00000
      7       1.2924      1.00000
      8       2.2181      1.00000
      9       3.3064      0.34193
     10       4.4841     -0.00000
     11       5.4160     -0.00000
     12       6.2523     -0.00000
     13       7.1250     -0.00000
     14       7.7456     -0.00000
     15       8.1520     -0.00000
     16       8.5695     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7699      1.00000
      2      -3.8301      1.00000
      3      -2.4685      1.00000
      4      -1.0064      1.00000
      5      -0.7202      1.00000
      6      -0.0687      1.00000
      7       1.2924      1.00000
      8       2.2181      1.00000
      9       3.3064      0.34192
     10       4.4841     -0.00000
     11       5.4160     -0.00000
     12       6.2523     -0.00000
     13       7.1250     -0.00000
     14       7.7456     -0.00000
     15       8.1520     -0.00000
     16       8.5694     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7699      1.00000
      2      -3.8301      1.00000
      3      -2.4685      1.00000
      4      -1.0064      1.00000
      5      -0.7202      1.00000
      6      -0.0687      1.00000
      7       1.2924      1.00000
      8       2.2181      1.00000
      9       3.3064      0.34190
     10       4.4841     -0.00000
     11       5.4161     -0.00000
     12       6.2523     -0.00000
     13       7.1250     -0.00000
     14       7.7456     -0.00000
     15       8.1520     -0.00000
     16       8.5695     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7699      1.00000
      2      -3.8301      1.00000
      3      -2.4685      1.00000
      4      -1.0064      1.00000
      5      -0.7202      1.00000
      6      -0.0687      1.00000
      7       1.2924      1.00000
      8       2.2181      1.00000
      9       3.3064      0.34193
     10       4.4841     -0.00000
     11       5.4160     -0.00000
     12       6.2523     -0.00000
     13       7.1250     -0.00000
     14       7.7456     -0.00000
     15       8.1520     -0.00000
     16       8.5694     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7699      1.00000
      2      -3.8301      1.00000
      3      -2.4685      1.00000
      4      -1.0064      1.00000
      5      -0.7202      1.00000
      6      -0.0687      1.00000
      7       1.2924      1.00000
      8       2.2181      1.00000
      9       3.3064      0.34190
     10       4.4841     -0.00000
     11       5.4161     -0.00000
     12       6.2523     -0.00000
     13       7.1250     -0.00000
     14       7.7456     -0.00000
     15       8.1520     -0.00000
     16       8.5694     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7699      1.00000
      2      -3.8301      1.00000
      3      -2.4685      1.00000
      4      -1.0064      1.00000
      5      -0.7202      1.00000
      6      -0.0687      1.00000
      7       1.2924      1.00000
      8       2.2181      1.00000
      9       3.3064      0.34192
     10       4.4841     -0.00000
     11       5.4160     -0.00000
     12       6.2523     -0.00000
     13       7.1250     -0.00000
     14       7.7456     -0.00000
     15       8.1520     -0.00000
     16       8.5695     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2503      1.00000
      2      -4.3068      1.00000
      3      -2.9379      1.00000
      4      -1.1044      1.00000
      5       1.1246      1.00000
      6       2.0852      1.00000
      7       2.2567      1.00000
      8       2.9833      1.03085
      9       3.4826     -0.03117
     10       4.2435     -0.00000
     11       4.4861     -0.00000
     12       4.8434     -0.00000
     13       6.1979     -0.00000
     14       6.8407     -0.00000
     15       7.2307     -0.00000
     16       8.6975     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2503      1.00000
      2      -4.3068      1.00000
      3      -2.9379      1.00000
      4      -1.1044      1.00000
      5       1.1246      1.00000
      6       2.0852      1.00000
      7       2.2567      1.00000
      8       2.9833      1.03085
      9       3.4826     -0.03117
     10       4.2435     -0.00000
     11       4.4861     -0.00000
     12       4.8434     -0.00000
     13       6.1979     -0.00000
     14       6.8407     -0.00000
     15       7.2307     -0.00000
     16       8.7297      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2503      1.00000
      2      -4.3068      1.00000
      3      -2.9379      1.00000
      4      -1.1044      1.00000
      5       1.1246      1.00000
      6       2.0852      1.00000
      7       2.2567      1.00000
      8       2.9833      1.03085
      9       3.4826     -0.03117
     10       4.2435     -0.00000
     11       4.4861     -0.00000
     12       4.8434     -0.00000
     13       6.1979     -0.00000
     14       6.8407     -0.00000
     15       7.2307     -0.00000
     16       8.6950     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9673      1.00000
      2      -1.9444      1.00000
      3      -1.0524      1.00000
      4      -1.0025      1.00000
      5       0.0858      1.00000
      6       0.4544      1.00000
      7       1.7005      1.00000
      8       1.8893      1.00000
      9       2.5291      1.00000
     10       2.5863      1.00001
     11       4.2088     -0.00000
     12       5.0510     -0.00000
     13       5.2557     -0.00000
     14       6.1361     -0.00000
     15       7.0483     -0.00000
     16       7.3418     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9673      1.00000
      2      -1.9444      1.00000
      3      -1.0524      1.00000
      4      -1.0025      1.00000
      5       0.0858      1.00000
      6       0.4544      1.00000
      7       1.7005      1.00000
      8       1.8893      1.00000
      9       2.5291      1.00000
     10       2.5863      1.00001
     11       4.2088     -0.00000
     12       5.0510     -0.00000
     13       5.2557     -0.00000
     14       6.1361     -0.00000
     15       7.0483     -0.00000
     16       7.3420     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9673      1.00000
      2      -1.9444      1.00000
      3      -1.0524      1.00000
      4      -1.0025      1.00000
      5       0.0858      1.00000
      6       0.4544      1.00000
      7       1.7005      1.00000
      8       1.8893      1.00000
      9       2.5291      1.00000
     10       2.5863      1.00001
     11       4.2088     -0.00000
     12       5.0510     -0.00000
     13       5.2557     -0.00000
     14       6.1361     -0.00000
     15       7.0483     -0.00000
     16       7.3416     -0.00000
 Fermi energy:         3.2684703115

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8939      1.00000
      2      -9.9687      1.00000
      3      -8.6249      1.00000
      4      -6.7687      1.00000
      5      -4.3501      1.00000
      6      -1.6008      1.00000
      7       1.6000      1.00000
      8       4.6050     -0.00000
      9       5.4134     -0.00000
     10       7.9239     -0.00000
     11       7.9813     -0.00000
     12      11.8904      0.00000
     13      12.1744      0.00000
     14      16.0709      0.00000
     15      16.2753      0.00000
     16      16.5455      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4245      1.00000
      2      -9.4981      1.00000
      3      -8.1517      1.00000
      4      -6.2923      1.00000
      5      -3.8646      1.00000
      6      -1.1285      1.00000
      7       2.0777      1.00000
      8       5.0133     -0.00000
      9       5.8048     -0.00000
     10       8.2938     -0.00000
     11       8.3456     -0.00000
     12      11.3454      0.00000
     13      11.8502      0.00000
     14      12.2936      0.00000
     15      12.6759      0.00000
     16      13.2129      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4245      1.00000
      2      -9.4981      1.00000
      3      -8.1517      1.00000
      4      -6.2923      1.00000
      5      -3.8646      1.00000
      6      -1.1285      1.00000
      7       2.0777      1.00000
      8       5.0133     -0.00000
      9       5.8048     -0.00000
     10       8.2938     -0.00000
     11       8.3456     -0.00000
     12      11.3454      0.00000
     13      11.8501      0.00000
     14      12.2937      0.00000
     15      12.6764      0.00000
     16      13.2029      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4245      1.00000
      2      -9.4981      1.00000
      3      -8.1517      1.00000
      4      -6.2923      1.00000
      5      -3.8646      1.00000
      6      -1.1285      1.00000
      7       2.0777      1.00000
      8       5.0133     -0.00000
      9       5.8048     -0.00000
     10       8.2938     -0.00000
     11       8.3456     -0.00000
     12      11.3454      0.00000
     13      11.8501      0.00000
     14      12.2935      0.00000
     15      12.6753      0.00000
     16      13.1874      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0152      1.00000
      2      -8.0847      1.00000
      3      -6.7299      1.00000
      4      -4.8629      1.00000
      5      -2.4163      1.00000
      6       0.2754      1.00000
      7       3.4051      0.04517
      8       5.6555     -0.00000
      9       6.5425     -0.00000
     10       6.8901     -0.00000
     11       7.0533     -0.00000
     12       8.0697     -0.00000
     13       9.3999      0.00000
     14       9.5735      0.00000
     15       9.8011      0.00000
     16      11.5970      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0152      1.00000
      2      -8.0847      1.00000
      3      -6.7299      1.00000
      4      -4.8629      1.00000
      5      -2.4163      1.00000
      6       0.2754      1.00000
      7       3.4051      0.04517
      8       5.6555     -0.00000
      9       6.5425     -0.00000
     10       6.8901     -0.00000
     11       7.0533     -0.00000
     12       8.0697     -0.00000
     13       9.3999      0.00000
     14       9.5735      0.00000
     15       9.8010      0.00000
     16      11.5798      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0152      1.00000
      2      -8.0847      1.00000
      3      -6.7299      1.00000
      4      -4.8629      1.00000
      5      -2.4163      1.00000
      6       0.2754      1.00000
      7       3.4051      0.04517
      8       5.6555     -0.00000
      9       6.5425     -0.00000
     10       6.8901     -0.00000
     11       7.0533     -0.00000
     12       8.0697     -0.00000
     13       9.3999      0.00000
     14       9.5735      0.00000
     15       9.8010      0.00000
     16      11.7156      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6582      1.00000
      2      -5.7213      1.00000
      3      -4.3548      1.00000
      4      -2.4938      1.00000
      5      -0.1511      1.00000
      6       0.8757      1.00000
      7       1.8602      1.00000
      8       2.8376      1.00475
      9       3.3880      0.08066
     10       5.0633     -0.00000
     11       5.7992     -0.00000
     12       7.3058     -0.00000
     13       8.3240     -0.00000
     14       8.9463      0.00000
     15       9.5768      0.00000
     16      10.6184      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6582      1.00000
      2      -5.7213      1.00000
      3      -4.3548      1.00000
      4      -2.4938      1.00000
      5      -0.1511      1.00000
      6       0.8757      1.00000
      7       1.8602      1.00000
      8       2.8376      1.00475
      9       3.3880      0.08066
     10       5.0633     -0.00000
     11       5.7992     -0.00000
     12       7.3058     -0.00000
     13       8.3240     -0.00000
     14       8.9463      0.00000
     15       9.5768      0.00000
     16      10.8596      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6582      1.00000
      2      -5.7213      1.00000
      3      -4.3548      1.00000
      4      -2.4938      1.00000
      5      -0.1511      1.00000
      6       0.8757      1.00000
      7       1.8602      1.00000
      8       2.8376      1.00475
      9       3.3880      0.08067
     10       5.0633     -0.00000
     11       5.7992     -0.00000
     12       7.3058     -0.00000
     13       8.3240     -0.00000
     14       8.9464      0.00000
     15       9.5767      0.00000
     16      10.6112      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3525      1.00000
      2      -3.3280      1.00000
      3      -2.4174      1.00000
      4      -2.4147      1.00000
      5      -1.2857      1.00000
      6      -0.9005      1.00000
      7       0.6391      1.00000
      8       1.3722      1.00000
      9       3.3696      0.12568
     10       3.5258     -0.03485
     11       5.6639     -0.00000
     12       6.0114     -0.00000
     13       8.3919     -0.00000
     14       8.8505      0.00000
     15      10.3379      0.00000
     16      10.5439      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3525      1.00000
      2      -3.3280      1.00000
      3      -2.4174      1.00000
      4      -2.4147      1.00000
      5      -1.2857      1.00000
      6      -0.9005      1.00000
      7       0.6391      1.00000
      8       1.3722      1.00000
      9       3.3695      0.12570
     10       3.5258     -0.03485
     11       5.6639     -0.00000
     12       6.0114     -0.00000
     13       8.3919     -0.00000
     14       8.8504      0.00000
     15      10.2489      0.00000
     16      10.5528      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3525      1.00000
      2      -3.3280      1.00000
      3      -2.4174      1.00000
      4      -2.4147      1.00000
      5      -1.2857      1.00000
      6      -0.9005      1.00000
      7       0.6391      1.00000
      8       1.3722      1.00000
      9       3.3695      0.12571
     10       3.5258     -0.03485
     11       5.6639     -0.00000
     12       6.0114     -0.00000
     13       8.3919     -0.00000
     14       8.8505      0.00000
     15      10.5031      0.00000
     16      11.2380      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4854      1.00000
      2      -8.5563      1.00000
      3      -7.2043      1.00000
      4      -5.3397      1.00000
      5      -2.8975      1.00000
      6      -0.1879      1.00000
      7       2.9948      1.03295
      8       5.7760     -0.00000
      9       6.5689     -0.00000
     10       8.5584     -0.00000
     11       8.6764     -0.00000
     12       9.3290      0.00000
     13       9.4693      0.00000
     14       9.7132      0.00000
     15       9.9129      0.00000
     16      10.6282      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4854      1.00000
      2      -8.5563      1.00000
      3      -7.2044      1.00000
      4      -5.3397      1.00000
      5      -2.8975      1.00000
      6      -0.1879      1.00000
      7       2.9948      1.03295
      8       5.7760     -0.00000
      9       6.5689     -0.00000
     10       8.5584     -0.00000
     11       8.6765     -0.00000
     12       9.3289      0.00000
     13       9.4691      0.00000
     14       9.7131      0.00000
     15       9.9142      0.00000
     16      10.6957      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4854      1.00000
      2      -8.5563      1.00000
      3      -7.2044      1.00000
      4      -5.3397      1.00000
      5      -2.8975      1.00000
      6      -0.1879      1.00000
      7       2.9948      1.03295
      8       5.7760     -0.00000
      9       6.5689     -0.00000
     10       8.5584     -0.00000
     11       8.6764     -0.00000
     12       9.3290      0.00000
     13       9.4691      0.00000
     14       9.7132      0.00000
     15       9.9129      0.00000
     16      10.6421      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6045      1.00000
      2      -6.6691      1.00000
      3      -5.3063      1.00000
      4      -3.4380      1.00000
      5      -0.9970      1.00000
      6       1.6083      1.00000
      7       3.5558     -0.03019
      8       4.5116     -0.00000
      9       5.1359     -0.00000
     10       5.9256     -0.00000
     11       6.9395     -0.00000
     12       7.4338     -0.00000
     13       7.8228     -0.00000
     14       8.1530     -0.00000
     15       8.2579     -0.00000
     16       9.5839      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6045      1.00000
      2      -6.6691      1.00000
      3      -5.3063      1.00000
      4      -3.4380      1.00000
      5      -0.9970      1.00000
      6       1.6083      1.00000
      7       3.5558     -0.03019
      8       4.5116     -0.00000
      9       5.1359     -0.00000
     10       5.9256     -0.00000
     11       6.9395     -0.00000
     12       7.4338     -0.00000
     13       7.8228     -0.00000
     14       8.1530     -0.00000
     15       8.2579     -0.00000
     16       9.2878      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6045      1.00000
      2      -6.6691      1.00000
      3      -5.3063      1.00000
      4      -3.4380      1.00000
      5      -0.9970      1.00000
      6       1.6083      1.00000
      7       3.5558     -0.03019
      8       4.5116     -0.00000
      9       5.1359     -0.00000
     10       5.9256     -0.00000
     11       6.9395     -0.00000
     12       7.4338     -0.00000
     13       7.8229     -0.00000
     14       8.1530     -0.00000
     15       8.2581     -0.00000
     16       9.6300      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6045      1.00000
      2      -6.6691      1.00000
      3      -5.3063      1.00000
      4      -3.4380      1.00000
      5      -0.9970      1.00000
      6       1.6083      1.00000
      7       3.5558     -0.03019
      8       4.5116     -0.00000
      9       5.1359     -0.00000
     10       5.9256     -0.00000
     11       6.9395     -0.00000
     12       7.4338     -0.00000
     13       7.8228     -0.00000
     14       8.1530     -0.00000
     15       8.2579     -0.00000
     16       9.2960      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6045      1.00000
      2      -6.6691      1.00000
      3      -5.3063      1.00000
      4      -3.4380      1.00000
      5      -0.9970      1.00000
      6       1.6083      1.00000
      7       3.5558     -0.03019
      8       4.5116     -0.00000
      9       5.1359     -0.00000
     10       5.9256     -0.00000
     11       6.9395     -0.00000
     12       7.4338     -0.00000
     13       7.8228     -0.00000
     14       8.1530     -0.00000
     15       8.2579     -0.00000
     16       9.2911      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6045      1.00000
      2      -6.6691      1.00000
      3      -5.3063      1.00000
      4      -3.4380      1.00000
      5      -0.9970      1.00000
      6       1.6083      1.00000
      7       3.5558     -0.03019
      8       4.5116     -0.00000
      9       5.1359     -0.00000
     10       5.9256     -0.00000
     11       6.9395     -0.00000
     12       7.4338     -0.00000
     13       7.8230     -0.00000
     14       8.1531     -0.00000
     15       8.2583     -0.00000
     16       9.7796      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7701      1.00000
      2      -3.8303      1.00000
      3      -2.4687      1.00000
      4      -1.0066      1.00000
      5      -0.7206      1.00000
      6      -0.0690      1.00000
      7       1.2922      1.00000
      8       2.2179      1.00000
      9       3.3059      0.34379
     10       4.4839     -0.00000
     11       5.4158     -0.00000
     12       6.2522     -0.00000
     13       7.1248     -0.00000
     14       7.7454     -0.00000
     15       8.1518     -0.00000
     16       8.5697     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7701      1.00000
      2      -3.8303      1.00000
      3      -2.4687      1.00000
      4      -1.0066      1.00000
      5      -0.7206      1.00000
      6      -0.0690      1.00000
      7       1.2922      1.00000
      8       2.2179      1.00000
      9       3.3059      0.34381
     10       4.4839     -0.00000
     11       5.4158     -0.00000
     12       6.2522     -0.00000
     13       7.1248     -0.00000
     14       7.7454     -0.00000
     15       8.1518     -0.00000
     16       8.5692     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7701      1.00000
      2      -3.8303      1.00000
      3      -2.4687      1.00000
      4      -1.0066      1.00000
      5      -0.7206      1.00000
      6      -0.0690      1.00000
      7       1.2922      1.00000
      8       2.2179      1.00000
      9       3.3059      0.34382
     10       4.4839     -0.00000
     11       5.4158     -0.00000
     12       6.2522     -0.00000
     13       7.1248     -0.00000
     14       7.7454     -0.00000
     15       8.1518     -0.00000
     16       8.5692     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7701      1.00000
      2      -3.8303      1.00000
      3      -2.4687      1.00000
      4      -1.0066      1.00000
      5      -0.7206      1.00000
      6      -0.0690      1.00000
      7       1.2922      1.00000
      8       2.2179      1.00000
      9       3.3059      0.34379
     10       4.4839     -0.00000
     11       5.4158     -0.00000
     12       6.2522     -0.00000
     13       7.1248     -0.00000
     14       7.7454     -0.00000
     15       8.1518     -0.00000
     16       8.5692     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7701      1.00000
      2      -3.8303      1.00000
      3      -2.4687      1.00000
      4      -1.0066      1.00000
      5      -0.7206      1.00000
      6      -0.0690      1.00000
      7       1.2922      1.00000
      8       2.2179      1.00000
      9       3.3059      0.34382
     10       4.4839     -0.00000
     11       5.4158     -0.00000
     12       6.2522     -0.00000
     13       7.1248     -0.00000
     14       7.7454     -0.00000
     15       8.1518     -0.00000
     16       8.5692     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7701      1.00000
      2      -3.8303      1.00000
      3      -2.4687      1.00000
      4      -1.0066      1.00000
      5      -0.7206      1.00000
      6      -0.0690      1.00000
      7       1.2922      1.00000
      8       2.2179      1.00000
      9       3.3059      0.34381
     10       4.4839     -0.00000
     11       5.4158     -0.00000
     12       6.2522     -0.00000
     13       7.1248     -0.00000
     14       7.7454     -0.00000
     15       8.1518     -0.00000
     16       8.5692     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2505      1.00000
      2      -4.3070      1.00000
      3      -2.9381      1.00000
      4      -1.1048      1.00000
      5       1.1244      1.00000
      6       2.0850      1.00000
      7       2.2565      1.00000
      8       2.9832      1.03082
      9       3.4825     -0.03112
     10       4.2433     -0.00000
     11       4.4858     -0.00000
     12       4.8431     -0.00000
     13       6.1976     -0.00000
     14       6.8403     -0.00000
     15       7.2305     -0.00000
     16       8.6905     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2505      1.00000
      2      -4.3070      1.00000
      3      -2.9381      1.00000
      4      -1.1048      1.00000
      5       1.1244      1.00000
      6       2.0850      1.00000
      7       2.2565      1.00000
      8       2.9832      1.03082
      9       3.4825     -0.03112
     10       4.2433     -0.00000
     11       4.4858     -0.00000
     12       4.8431     -0.00000
     13       6.1976     -0.00000
     14       6.8403     -0.00000
     15       7.2305     -0.00000
     16       8.6845     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2505      1.00000
      2      -4.3070      1.00000
      3      -2.9381      1.00000
      4      -1.1048      1.00000
      5       1.1244      1.00000
      6       2.0850      1.00000
      7       2.2565      1.00000
      8       2.9832      1.03082
      9       3.4825     -0.03113
     10       4.2433     -0.00000
     11       4.4858     -0.00000
     12       4.8431     -0.00000
     13       6.1976     -0.00000
     14       6.8403     -0.00000
     15       7.2305     -0.00000
     16       8.6810     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9675      1.00000
      2      -1.9446      1.00000
      3      -1.0526      1.00000
      4      -1.0027      1.00000
      5       0.0856      1.00000
      6       0.4541      1.00000
      7       1.7003      1.00000
      8       1.8890      1.00000
      9       2.5287      1.00000
     10       2.5861      1.00001
     11       4.2085     -0.00000
     12       5.0507     -0.00000
     13       5.2555     -0.00000
     14       6.1357     -0.00000
     15       7.0481     -0.00000
     16       7.3416     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9675      1.00000
      2      -1.9446      1.00000
      3      -1.0526      1.00000
      4      -1.0027      1.00000
      5       0.0856      1.00000
      6       0.4541      1.00000
      7       1.7003      1.00000
      8       1.8890      1.00000
      9       2.5287      1.00000
     10       2.5861      1.00001
     11       4.2085     -0.00000
     12       5.0507     -0.00000
     13       5.2555     -0.00000
     14       6.1357     -0.00000
     15       7.0481     -0.00000
     16       7.3415     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9675      1.00000
      2      -1.9446      1.00000
      3      -1.0526      1.00000
      4      -1.0027      1.00000
      5       0.0856      1.00000
      6       0.4541      1.00000
      7       1.7003      1.00000
      8       1.8890      1.00000
      9       2.5287      1.00000
     10       2.5861      1.00001
     11       4.2085     -0.00000
     12       5.0507     -0.00000
     13       5.2555     -0.00000
     14       6.1357     -0.00000
     15       7.0481     -0.00000
     16       7.3415     -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
  8.066  13.769  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.769  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.400 -61.641   0.000  -0.145   0.000  -0.000  -0.013  -0.000
-61.641  32.926  -0.000   0.068  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.078  -0.000  -0.000  -0.322   0.000   0.000
 -0.145   0.068  -0.000   1.757  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.005   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.003  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -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      0.0011: real time      0.0011
    FORHF :  cpu time     56.0774: real time     56.2772
    FORNL :  cpu time      0.2274: real time      0.2290
    FORCOR:  cpu time      1.2526: real time      1.2556
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.128E-05 0.317E-05 0.182E+03   0.504E-13 0.259E-13 -.181E+03   -.164E-05 -.219E-05 -.118E+01
   0.285E-06 -.188E-06 0.913E+02   -.583E-14 0.202E-14 -.910E+02   0.112E-05 0.642E-06 -.168E+00
   -.529E-05 0.710E-05 -.743E+00   -.135E-12 -.808E-13 0.781E+00   0.587E-05 -.634E-05 -.273E-01
   0.155E-04 0.160E-04 -.931E+02   0.135E-12 0.777E-13 0.926E+02   -.165E-04 -.192E-04 0.517E+00
   0.419E-05 0.892E-05 -.180E+03   -.399E-13 -.213E-13 0.179E+03   -.533E-05 -.843E-05 0.848E+00
 -----------------------------------------------------------------------------------------------
   0.159E-04 0.363E-04 0.120E-01   0.439E-14 0.346E-14 0.000E+00   -.165E-04 -.356E-04 -.109E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.169009
      0.00000      0.00000      2.33311         0.000002      0.000001      0.113100
      1.42873      0.82488      4.65800        -0.000000      0.000000      0.012101
      2.85746      1.64976      6.97972        -0.000000     -0.000003      0.029535
      0.00000      0.00000      9.38418        -0.000001      0.000000      0.014274
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000686


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82577117 eV

  energy  without entropy=      -13.82639560  energy(sigma->0) =      -13.82597931
 
 d Force = 0.9431214E-04[ 0.796E-04, 0.109E-03]  d Energy = 0.1090102E-03-0.147E-04
 d Force = 0.7072870E+00[ 0.707E+00, 0.708E+00]  d Ewald  = 0.7072870E+00-0.640E-08


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


    POTLOK:  cpu time      1.2550: real time      1.2580


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.590E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3978
 eigenvalue spectrum of G is  2.3978


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


    WAVPRE:  cpu time      0.0039: real time      0.1476
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2588: real time      1.2618
    EDDIAG:  cpu time     78.2065: real time     78.5063
    CHARGE:  cpu time      0.0970: real time      0.0976
 writing wavefunctions
     LOOP+:  cpu time    773.8852: real time    777.1511


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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time     78.2209: real time     78.5212
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.5777: real time     79.8842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3824327E-04  (-0.1904134E-03)
 number of electron      15.0000000 magnetization      -0.0005195
 augmentation part       -0.0004491 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.04959742
  -Hartree energ DENC   =      -696.87145142
  -exchange      EXHF   =        33.24780001
  -V(xc)+E(xc)   XCENC  =       -83.55367986
  PAW double counting   =    100109.36799338  -100008.40629234
  entropy T*S    EENTRO =         0.00052717
  eigenvalues    EBANDS =       -35.24161610
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82572673 eV

  energy without entropy =      -13.82625390  energy(sigma->0) =      -13.82590245
  exchange ACFDT corr.  =        -0.00584478  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7996: real time      0.8012
    TRIAL :  cpu time     78.1941: real time     78.4859
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.5512: real time     79.8465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2064348E-04  (-0.6882202E-04)
 number of electron      15.0000000 magnetization      -0.0005243
 augmentation part       -0.0004485 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.04959742
  -Hartree energ DENC   =      -696.86965121
  -exchange      EXHF   =        33.24783468
  -V(xc)+E(xc)   XCENC  =       -83.55365559
  PAW double counting   =    100110.12948278  -100009.16777558
  entropy T*S    EENTRO =         0.00052053
  eigenvalues    EBANDS =       -35.24349128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82574737 eV

  energy without entropy =      -13.82626791  energy(sigma->0) =      -13.82592088
  exchange ACFDT corr.  =        -0.00585709  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7992: real time      0.8007
    TRIAL :  cpu time     78.0994: real time     78.3897
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.4559: real time     79.7497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4334428E-04  (-0.1850880E-04)
 number of electron      15.0000000 magnetization      -0.0005299
 augmentation part       -0.0004476 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.04959742
  -Hartree energ DENC   =      -696.87290246
  -exchange      EXHF   =        33.24792427
  -V(xc)+E(xc)   XCENC  =       -83.55361755
  PAW double counting   =    100112.63096692  -100011.66925725
  entropy T*S    EENTRO =         0.00051747
  eigenvalues    EBANDS =       -35.24040686
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82579072 eV

  energy without entropy =      -13.82630819  energy(sigma->0) =      -13.82596321
  exchange ACFDT corr.  =        -0.00586180  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7977: real time      0.7993
    TRIAL :  cpu time     78.0514: real time     78.3406
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     79.4077: real time     79.7005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7508991E-05  (-0.3448955E-04)
 number of electron      15.0000000 magnetization      -0.0005360
 augmentation part       -0.0004461 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.04959742
  -Hartree energ DENC   =      -696.88563387
  -exchange      EXHF   =        33.24800450
  -V(xc)+E(xc)   XCENC  =       -83.55358468
  PAW double counting   =    100115.55288071  -100014.59117349
  entropy T*S    EENTRO =         0.00051452
  eigenvalues    EBANDS =       -35.22777552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82578321 eV

  energy without entropy =      -13.82629773  energy(sigma->0) =      -13.82595471
  exchange ACFDT corr.  =        -0.00586325  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4598
    SETDIJ:  cpu time      0.7962: real time      0.7979
    TRIAL :  cpu time     77.9865: real time     78.2767
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.3410: real time     79.6349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1513954E-04  (-0.5033071E-06)
 number of electron      15.0000000 magnetization      -0.0005424
 augmentation part       -0.0004443 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.04959742
  -Hartree energ DENC   =      -696.89590052
  -exchange      EXHF   =        33.24801436
  -V(xc)+E(xc)   XCENC  =       -83.55357501
  PAW double counting   =    100118.17164387  -100017.20994309
  entropy T*S    EENTRO =         0.00051225
  eigenvalues    EBANDS =       -35.21753415
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82579835 eV

  energy without entropy =      -13.82631060  energy(sigma->0) =      -13.82596910
  exchange ACFDT corr.  =        -0.00586685  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4599
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time     78.1374: real time     78.4260
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     77.8240: real time     78.1103
    CHARGE:  cpu time      0.0969: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time    157.3173: real time    157.8958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8311882E-06  (-0.9499832E-05)
 number of electron      15.0000000 magnetization      -0.0005490
 augmentation part       -0.0004424 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.04959742
  -Hartree energ DENC   =      -696.89268235
  -exchange      EXHF   =        33.24792885
  -V(xc)+E(xc)   XCENC  =       -83.55358711
  PAW double counting   =    100121.04415804  -100020.08245277
  entropy T*S    EENTRO =         0.00051068
  eigenvalues    EBANDS =       -35.22070127
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82579752 eV

  energy without entropy =      -13.82630820  energy(sigma->0) =      -13.82596774
  exchange ACFDT corr.  =        -0.00586943  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9761


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8979       2 -69.7771       3 -69.8485       4 -69.7640       5 -69.9052
 
 
 
 E-fermi :   3.2684     XC(G=0):  -5.1236     alpha+bet : -8.9779

 Fermi energy:         3.2683574097

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8928      1.00000
      2      -9.9690      1.00000
      3      -8.6245      1.00000
      4      -6.7671      1.00000
      5      -4.3498      1.00000
      6      -1.6004      1.00000
      7       1.5999      1.00000
      8       4.6057     -0.00000
      9       5.4132     -0.00000
     10       7.9238     -0.00000
     11       7.9816     -0.00000
     12      11.8906      0.00000
     13      12.1745      0.00000
     14      16.0693      0.00000
     15      16.1872      0.00000
     16      16.3223      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4234      1.00000
      2      -9.4984      1.00000
      3      -8.1512      1.00000
      4      -6.2907      1.00000
      5      -3.8644      1.00000
      6      -1.1281      1.00000
      7       2.0776      1.00000
      8       5.0140     -0.00000
      9       5.8046     -0.00000
     10       8.2937     -0.00000
     11       8.3458     -0.00000
     12      11.3464      0.00000
     13      11.8498      0.00000
     14      12.2938      0.00000
     15      12.6757      0.00000
     16      13.1902      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4234      1.00000
      2      -9.4984      1.00000
      3      -8.1512      1.00000
      4      -6.2907      1.00000
      5      -3.8644      1.00000
      6      -1.1281      1.00000
      7       2.0776      1.00000
      8       5.0140     -0.00000
      9       5.8046     -0.00000
     10       8.2937     -0.00000
     11       8.3458     -0.00000
     12      11.3464      0.00000
     13      11.8498      0.00000
     14      12.2938      0.00000
     15      12.6759      0.00000
     16      13.1920      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4234      1.00000
      2      -9.4984      1.00000
      3      -8.1512      1.00000
      4      -6.2907      1.00000
      5      -3.8644      1.00000
      6      -1.1281      1.00000
      7       2.0776      1.00000
      8       5.0140     -0.00000
      9       5.8046     -0.00000
     10       8.2937     -0.00000
     11       8.3458     -0.00000
     12      11.3464      0.00000
     13      11.8498      0.00000
     14      12.2938      0.00000
     15      12.6755      0.00000
     16      13.1894      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0141      1.00000
      2      -8.0850      1.00000
      3      -6.7294      1.00000
      4      -4.8612      1.00000
      5      -2.4160      1.00000
      6       0.2759      1.00000
      7       3.4050      0.04664
      8       5.6562     -0.00000
      9       6.5432     -0.00000
     10       6.8898     -0.00000
     11       7.0534     -0.00000
     12       8.0702     -0.00000
     13       9.4003      0.00000
     14       9.5742      0.00000
     15       9.8016      0.00000
     16      11.5978      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0141      1.00000
      2      -8.0850      1.00000
      3      -6.7294      1.00000
      4      -4.8612      1.00000
      5      -2.4160      1.00000
      6       0.2759      1.00000
      7       3.4050      0.04664
      8       5.6562     -0.00000
      9       6.5432     -0.00000
     10       6.8898     -0.00000
     11       7.0534     -0.00000
     12       8.0702     -0.00000
     13       9.4003      0.00000
     14       9.5742      0.00000
     15       9.8016      0.00000
     16      11.5868      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0141      1.00000
      2      -8.0850      1.00000
      3      -6.7294      1.00000
      4      -4.8612      1.00000
      5      -2.4160      1.00000
      6       0.2759      1.00000
      7       3.4050      0.04664
      8       5.6562     -0.00000
      9       6.5432     -0.00000
     10       6.8898     -0.00000
     11       7.0534     -0.00000
     12       8.0702     -0.00000
     13       9.4003      0.00000
     14       9.5742      0.00000
     15       9.8016      0.00000
     16      11.5809      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6571      1.00000
      2      -5.7216      1.00000
      3      -4.3543      1.00000
      4      -2.4920      1.00000
      5      -0.1507      1.00000
      6       0.8767      1.00000
      7       1.8601      1.00000
      8       2.8377      1.00471
      9       3.3887      0.08212
     10       5.0652     -0.00000
     11       5.7993     -0.00000
     12       7.3062     -0.00000
     13       8.3246     -0.00000
     14       8.9462      0.00000
     15       9.5773      0.00000
     16      10.6546      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6571      1.00000
      2      -5.7216      1.00000
      3      -4.3543      1.00000
      4      -2.4920      1.00000
      5      -0.1507      1.00000
      6       0.8767      1.00000
      7       1.8601      1.00000
      8       2.8377      1.00471
      9       3.3887      0.08211
     10       5.0652     -0.00000
     11       5.7993     -0.00000
     12       7.3062     -0.00000
     13       8.3247     -0.00000
     14       8.9462      0.00000
     15       9.5773      0.00000
     16      10.8137      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6571      1.00000
      2      -5.7216      1.00000
      3      -4.3543      1.00000
      4      -2.4920      1.00000
      5      -0.1507      1.00000
      6       0.8767      1.00000
      7       1.8601      1.00000
      8       2.8377      1.00471
      9       3.3887      0.08211
     10       5.0652     -0.00000
     11       5.7993     -0.00000
     12       7.3062     -0.00000
     13       8.3246     -0.00000
     14       8.9462      0.00000
     15       9.5772      0.00000
     16      10.6072      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3514      1.00000
      2      -3.3268      1.00000
      3      -2.4180      1.00000
      4      -2.4147      1.00000
      5      -1.2851      1.00000
      6      -0.9000      1.00000
      7       0.6410      1.00000
      8       1.3742      1.00000
      9       3.3702      0.12570
     10       3.5260     -0.03491
     11       5.6646     -0.00000
     12       6.0119     -0.00000
     13       8.3920     -0.00000
     14       8.8507      0.00000
     15      10.2615      0.00000
     16      10.5404      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3514      1.00000
      2      -3.3268      1.00000
      3      -2.4180      1.00000
      4      -2.4147      1.00000
      5      -1.2851      1.00000
      6      -0.9000      1.00000
      7       0.6410      1.00000
      8       1.3742      1.00000
      9       3.3702      0.12570
     10       3.5260     -0.03491
     11       5.6646     -0.00000
     12       6.0119     -0.00000
     13       8.3920     -0.00000
     14       8.8507      0.00000
     15      10.2185      0.00000
     16      10.5185      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3514      1.00000
      2      -3.3268      1.00000
      3      -2.4180      1.00000
      4      -2.4147      1.00000
      5      -1.2851      1.00000
      6      -0.9000      1.00000
      7       0.6410      1.00000
      8       1.3742      1.00000
      9       3.3702      0.12569
     10       3.5260     -0.03491
     11       5.6646     -0.00000
     12       6.0119     -0.00000
     13       8.3920     -0.00000
     14       8.8507      0.00000
     15      10.4060      0.00000
     16      10.5683      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4843      1.00000
      2      -8.5566      1.00000
      3      -7.2039      1.00000
      4      -5.3380      1.00000
      5      -2.8972      1.00000
      6      -0.1874      1.00000
      7       2.9947      1.03281
      8       5.7766     -0.00000
      9       6.5688     -0.00000
     10       8.5590     -0.00000
     11       8.6770     -0.00000
     12       9.3296      0.00000
     13       9.4688      0.00000
     14       9.7137      0.00000
     15       9.9125      0.00000
     16      10.6283      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4843      1.00000
      2      -8.5566      1.00000
      3      -7.2039      1.00000
      4      -5.3380      1.00000
      5      -2.8972      1.00000
      6      -0.1874      1.00000
      7       2.9947      1.03281
      8       5.7766     -0.00000
      9       6.5688     -0.00000
     10       8.5590     -0.00000
     11       8.6770     -0.00000
     12       9.3296      0.00000
     13       9.4687      0.00000
     14       9.7137      0.00000
     15       9.9125      0.00000
     16      10.6353      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4843      1.00000
      2      -8.5566      1.00000
      3      -7.2039      1.00000
      4      -5.3380      1.00000
      5      -2.8972      1.00000
      6      -0.1874      1.00000
      7       2.9947      1.03281
      8       5.7766     -0.00000
      9       6.5688     -0.00000
     10       8.5590     -0.00000
     11       8.6770     -0.00000
     12       9.3296      0.00000
     13       9.4687      0.00000
     14       9.7138      0.00000
     15       9.9125      0.00000
     16      10.6284      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6034      1.00000
      2      -6.6694      1.00000
      3      -5.3058      1.00000
      4      -3.4363      1.00000
      5      -0.9967      1.00000
      6       1.6088      1.00000
      7       3.5568     -0.03017
      8       4.5112     -0.00000
      9       5.1360     -0.00000
     10       5.9262     -0.00000
     11       6.9403     -0.00000
     12       7.4352     -0.00000
     13       7.8235     -0.00000
     14       8.1530     -0.00000
     15       8.2580     -0.00000
     16       9.2877      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6034      1.00000
      2      -6.6694      1.00000
      3      -5.3058      1.00000
      4      -3.4363      1.00000
      5      -0.9967      1.00000
      6       1.6088      1.00000
      7       3.5568     -0.03017
      8       4.5112     -0.00000
      9       5.1360     -0.00000
     10       5.9262     -0.00000
     11       6.9403     -0.00000
     12       7.4352     -0.00000
     13       7.8235     -0.00000
     14       8.1530     -0.00000
     15       8.2580     -0.00000
     16       9.2877      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6034      1.00000
      2      -6.6694      1.00000
      3      -5.3058      1.00000
      4      -3.4363      1.00000
      5      -0.9967      1.00000
      6       1.6088      1.00000
      7       3.5568     -0.03017
      8       4.5112     -0.00000
      9       5.1360     -0.00000
     10       5.9262     -0.00000
     11       6.9403     -0.00000
     12       7.4352     -0.00000
     13       7.8235     -0.00000
     14       8.1530     -0.00000
     15       8.2580     -0.00000
     16       9.2876      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6034      1.00000
      2      -6.6694      1.00000
      3      -5.3058      1.00000
      4      -3.4363      1.00000
      5      -0.9967      1.00000
      6       1.6088      1.00000
      7       3.5568     -0.03017
      8       4.5112     -0.00000
      9       5.1360     -0.00000
     10       5.9262     -0.00000
     11       6.9403     -0.00000
     12       7.4352     -0.00000
     13       7.8235     -0.00000
     14       8.1532     -0.00000
     15       8.2580     -0.00000
     16       9.9733      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6034      1.00000
      2      -6.6694      1.00000
      3      -5.3058      1.00000
      4      -3.4363      1.00000
      5      -0.9967      1.00000
      6       1.6088      1.00000
      7       3.5568     -0.03017
      8       4.5112     -0.00000
      9       5.1360     -0.00000
     10       5.9262     -0.00000
     11       6.9403     -0.00000
     12       7.4352     -0.00000
     13       7.8235     -0.00000
     14       8.1530     -0.00000
     15       8.2580     -0.00000
     16       9.2887      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6034      1.00000
      2      -6.6694      1.00000
      3      -5.3058      1.00000
      4      -3.4363      1.00000
      5      -0.9967      1.00000
      6       1.6088      1.00000
      7       3.5568     -0.03017
      8       4.5112     -0.00000
      9       5.1360     -0.00000
     10       5.9262     -0.00000
     11       6.9403     -0.00000
     12       7.4352     -0.00000
     13       7.8235     -0.00000
     14       8.1531     -0.00000
     15       8.2580     -0.00000
     16       9.2905      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7689      1.00000
      2      -3.8306      1.00000
      3      -2.4682      1.00000
      4      -1.0056      1.00000
      5      -0.7187      1.00000
      6      -0.0691      1.00000
      7       1.2927      1.00000
      8       2.2183      1.00000
      9       3.3078      0.33956
     10       4.4844     -0.00000
     11       5.4165     -0.00000
     12       6.2530     -0.00000
     13       7.1246     -0.00000
     14       7.7458     -0.00000
     15       8.1517     -0.00000
     16       8.5699     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7689      1.00000
      2      -3.8306      1.00000
      3      -2.4682      1.00000
      4      -1.0056      1.00000
      5      -0.7187      1.00000
      6      -0.0691      1.00000
      7       1.2927      1.00000
      8       2.2183      1.00000
      9       3.3078      0.33955
     10       4.4844     -0.00000
     11       5.4165     -0.00000
     12       6.2530     -0.00000
     13       7.1246     -0.00000
     14       7.7458     -0.00000
     15       8.1517     -0.00000
     16       8.5699     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7689      1.00000
      2      -3.8306      1.00000
      3      -2.4682      1.00000
      4      -1.0056      1.00000
      5      -0.7187      1.00000
      6      -0.0691      1.00000
      7       1.2927      1.00000
      8       2.2183      1.00000
      9       3.3078      0.33954
     10       4.4844     -0.00000
     11       5.4165     -0.00000
     12       6.2530     -0.00000
     13       7.1246     -0.00000
     14       7.7458     -0.00000
     15       8.1517     -0.00000
     16       8.5700     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7689      1.00000
      2      -3.8306      1.00000
      3      -2.4682      1.00000
      4      -1.0056      1.00000
      5      -0.7187      1.00000
      6      -0.0691      1.00000
      7       1.2927      1.00000
      8       2.2183      1.00000
      9       3.3078      0.33956
     10       4.4844     -0.00000
     11       5.4165     -0.00000
     12       6.2530     -0.00000
     13       7.1246     -0.00000
     14       7.7458     -0.00000
     15       8.1517     -0.00000
     16       8.5699     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7689      1.00000
      2      -3.8306      1.00000
      3      -2.4682      1.00000
      4      -1.0056      1.00000
      5      -0.7187      1.00000
      6      -0.0691      1.00000
      7       1.2927      1.00000
      8       2.2183      1.00000
      9       3.3078      0.33954
     10       4.4844     -0.00000
     11       5.4165     -0.00000
     12       6.2530     -0.00000
     13       7.1246     -0.00000
     14       7.7458     -0.00000
     15       8.1517     -0.00000
     16       8.5699     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7689      1.00000
      2      -3.8306      1.00000
      3      -2.4682      1.00000
      4      -1.0056      1.00000
      5      -0.7187      1.00000
      6      -0.0691      1.00000
      7       1.2927      1.00000
      8       2.2183      1.00000
      9       3.3078      0.33955
     10       4.4844     -0.00000
     11       5.4165     -0.00000
     12       6.2530     -0.00000
     13       7.1246     -0.00000
     14       7.7458     -0.00000
     15       8.1517     -0.00000
     16       8.5700     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2493      1.00000
      2      -4.3073      1.00000
      3      -2.9376      1.00000
      4      -1.1030      1.00000
      5       1.1248      1.00000
      6       2.0860      1.00000
      7       2.2576      1.00000
      8       2.9833      1.03063
      9       3.4816     -0.03066
     10       4.2437     -0.00000
     11       4.4864     -0.00000
     12       4.8438     -0.00000
     13       6.1993     -0.00000
     14       6.8418     -0.00000
     15       7.2309     -0.00000
     16       8.6968     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2493      1.00000
      2      -4.3073      1.00000
      3      -2.9376      1.00000
      4      -1.1030      1.00000
      5       1.1248      1.00000
      6       2.0860      1.00000
      7       2.2576      1.00000
      8       2.9833      1.03063
      9       3.4816     -0.03066
     10       4.2437     -0.00000
     11       4.4864     -0.00000
     12       4.8438     -0.00000
     13       6.1993     -0.00000
     14       6.8418     -0.00000
     15       7.2309     -0.00000
     16       8.7269      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2493      1.00000
      2      -4.3073      1.00000
      3      -2.9376      1.00000
      4      -1.1030      1.00000
      5       1.1248      1.00000
      6       2.0860      1.00000
      7       2.2576      1.00000
      8       2.9833      1.03063
      9       3.4816     -0.03066
     10       4.2437     -0.00000
     11       4.4864     -0.00000
     12       4.8438     -0.00000
     13       6.1993     -0.00000
     14       6.8418     -0.00000
     15       7.2309     -0.00000
     16       8.6941     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9665      1.00000
      2      -1.9433      1.00000
      3      -1.0526      1.00000
      4      -1.0034      1.00000
      5       0.0861      1.00000
      6       0.4547      1.00000
      7       1.7013      1.00000
      8       1.8909      1.00000
      9       2.5287      1.00000
     10       2.5875      1.00001
     11       4.2093     -0.00000
     12       5.0511     -0.00000
     13       5.2559     -0.00000
     14       6.1375     -0.00000
     15       7.0487     -0.00000
     16       7.3420     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9665      1.00000
      2      -1.9433      1.00000
      3      -1.0526      1.00000
      4      -1.0034      1.00000
      5       0.0861      1.00000
      6       0.4547      1.00000
      7       1.7013      1.00000
      8       1.8909      1.00000
      9       2.5287      1.00000
     10       2.5875      1.00001
     11       4.2093     -0.00000
     12       5.0511     -0.00000
     13       5.2559     -0.00000
     14       6.1375     -0.00000
     15       7.0487     -0.00000
     16       7.3421     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9665      1.00000
      2      -1.9433      1.00000
      3      -1.0526      1.00000
      4      -1.0034      1.00000
      5       0.0861      1.00000
      6       0.4547      1.00000
      7       1.7013      1.00000
      8       1.8909      1.00000
      9       2.5287      1.00000
     10       2.5875      1.00001
     11       4.2093     -0.00000
     12       5.0511     -0.00000
     13       5.2559     -0.00000
     14       6.1375     -0.00000
     15       7.0487     -0.00000
     16       7.3419     -0.00000
 Fermi energy:         3.2683574097

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8930      1.00000
      2      -9.9692      1.00000
      3      -8.6247      1.00000
      4      -6.7675      1.00000
      5      -4.3500      1.00000
      6      -1.6006      1.00000
      7       1.5997      1.00000
      8       4.6056     -0.00000
      9       5.4132     -0.00000
     10       7.9237     -0.00000
     11       7.9815     -0.00000
     12      11.8905      0.00000
     13      12.1745      0.00000
     14      16.0711      0.00000
     15      16.2514      0.00000
     16      16.5128      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.4986      1.00000
      3      -8.1514      1.00000
      4      -6.2911      1.00000
      5      -3.8646      1.00000
      6      -1.1283      1.00000
      7       2.0774      1.00000
      8       5.0139     -0.00000
      9       5.8046     -0.00000
     10       8.2936     -0.00000
     11       8.3457     -0.00000
     12      11.3463      0.00000
     13      11.8497      0.00000
     14      12.2937      0.00000
     15      12.6758      0.00000
     16      13.2097      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.4986      1.00000
      3      -8.1514      1.00000
      4      -6.2911      1.00000
      5      -3.8646      1.00000
      6      -1.1283      1.00000
      7       2.0774      1.00000
      8       5.0139     -0.00000
      9       5.8046     -0.00000
     10       8.2936     -0.00000
     11       8.3457     -0.00000
     12      11.3463      0.00000
     13      11.8497      0.00000
     14      12.2938      0.00000
     15      12.6762      0.00000
     16      13.2009      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.4986      1.00000
      3      -8.1514      1.00000
      4      -6.2911      1.00000
      5      -3.8646      1.00000
      6      -1.1283      1.00000
      7       2.0774      1.00000
      8       5.0139     -0.00000
      9       5.8046     -0.00000
     10       8.2936     -0.00000
     11       8.3457     -0.00000
     12      11.3463      0.00000
     13      11.8497      0.00000
     14      12.2937      0.00000
     15      12.6753      0.00000
     16      13.1875      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0143      1.00000
      2      -8.0852      1.00000
      3      -6.7297      1.00000
      4      -4.8616      1.00000
      5      -2.4162      1.00000
      6       0.2757      1.00000
      7       3.4049      0.04695
      8       5.6560     -0.00000
      9       6.5431     -0.00000
     10       6.8896     -0.00000
     11       7.0533     -0.00000
     12       8.0699     -0.00000
     13       9.4002      0.00000
     14       9.5741      0.00000
     15       9.8014      0.00000
     16      11.5962      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0143      1.00000
      2      -8.0852      1.00000
      3      -6.7297      1.00000
      4      -4.8616      1.00000
      5      -2.4162      1.00000
      6       0.2757      1.00000
      7       3.4049      0.04695
      8       5.6560     -0.00000
      9       6.5431     -0.00000
     10       6.8896     -0.00000
     11       7.0533     -0.00000
     12       8.0699     -0.00000
     13       9.4002      0.00000
     14       9.5741      0.00000
     15       9.8014      0.00000
     16      11.5799      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0143      1.00000
      2      -8.0852      1.00000
      3      -6.7297      1.00000
      4      -4.8616      1.00000
      5      -2.4162      1.00000
      6       0.2757      1.00000
      7       3.4049      0.04695
      8       5.6560     -0.00000
      9       6.5431     -0.00000
     10       6.8896     -0.00000
     11       7.0533     -0.00000
     12       8.0699     -0.00000
     13       9.4002      0.00000
     14       9.5741      0.00000
     15       9.8014      0.00000
     16      11.7157      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6573      1.00000
      2      -5.7219      1.00000
      3      -4.3546      1.00000
      4      -2.4924      1.00000
      5      -0.1510      1.00000
      6       0.8765      1.00000
      7       1.8599      1.00000
      8       2.8375      1.00469
      9       3.3883      0.08285
     10       5.0646     -0.00000
     11       5.7991     -0.00000
     12       7.3060     -0.00000
     13       8.3245     -0.00000
     14       8.9461      0.00000
     15       9.5771      0.00000
     16      10.6159      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6573      1.00000
      2      -5.7219      1.00000
      3      -4.3546      1.00000
      4      -2.4924      1.00000
      5      -0.1510      1.00000
      6       0.8765      1.00000
      7       1.8599      1.00000
      8       2.8375      1.00469
      9       3.3883      0.08285
     10       5.0646     -0.00000
     11       5.7991     -0.00000
     12       7.3060     -0.00000
     13       8.3245     -0.00000
     14       8.9461      0.00000
     15       9.5771      0.00000
     16      10.8323      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6573      1.00000
      2      -5.7219      1.00000
      3      -4.3546      1.00000
      4      -2.4924      1.00000
      5      -0.1510      1.00000
      6       0.8765      1.00000
      7       1.8599      1.00000
      8       2.8375      1.00469
      9       3.3883      0.08286
     10       5.0646     -0.00000
     11       5.7991     -0.00000
     12       7.3060     -0.00000
     13       8.3245     -0.00000
     14       8.9462      0.00000
     15       9.5771      0.00000
     16      10.6093      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3517      1.00000
      2      -3.3270      1.00000
      3      -2.4182      1.00000
      4      -2.4149      1.00000
      5      -1.2854      1.00000
      6      -0.9003      1.00000
      7       0.6406      1.00000
      8       1.3735      1.00000
      9       3.3698      0.12685
     10       3.5258     -0.03493
     11       5.6643     -0.00000
     12       6.0117     -0.00000
     13       8.3918     -0.00000
     14       8.8506      0.00000
     15      10.3091      0.00000
     16      10.5366      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3517      1.00000
      2      -3.3270      1.00000
      3      -2.4182      1.00000
      4      -2.4149      1.00000
      5      -1.2854      1.00000
      6      -0.9003      1.00000
      7       0.6406      1.00000
      8       1.3735      1.00000
      9       3.3698      0.12686
     10       3.5258     -0.03493
     11       5.6643     -0.00000
     12       6.0117     -0.00000
     13       8.3918     -0.00000
     14       8.8505      0.00000
     15      10.2411      0.00000
     16      10.5444      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3517      1.00000
      2      -3.3270      1.00000
      3      -2.4182      1.00000
      4      -2.4149      1.00000
      5      -1.2854      1.00000
      6      -0.9003      1.00000
      7       0.6406      1.00000
      8       1.3735      1.00000
      9       3.3698      0.12686
     10       3.5258     -0.03493
     11       5.6643     -0.00000
     12       6.0117     -0.00000
     13       8.3918     -0.00000
     14       8.8506      0.00000
     15      10.4991      0.00000
     16      11.1369      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4845      1.00000
      2      -8.5568      1.00000
      3      -7.2041      1.00000
      4      -5.3384      1.00000
      5      -2.8974      1.00000
      6      -0.1876      1.00000
      7       2.9945      1.03279
      8       5.7765     -0.00000
      9       6.5687     -0.00000
     10       8.5589     -0.00000
     11       8.6769     -0.00000
     12       9.3295      0.00000
     13       9.4686      0.00000
     14       9.7135      0.00000
     15       9.9124      0.00000
     16      10.6286      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4845      1.00000
      2      -8.5568      1.00000
      3      -7.2041      1.00000
      4      -5.3384      1.00000
      5      -2.8974      1.00000
      6      -0.1876      1.00000
      7       2.9945      1.03279
      8       5.7765     -0.00000
      9       6.5687     -0.00000
     10       8.5589     -0.00000
     11       8.6769     -0.00000
     12       9.3295      0.00000
     13       9.4685      0.00000
     14       9.7135      0.00000
     15       9.9135      0.00000
     16      10.6877      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4845      1.00000
      2      -8.5568      1.00000
      3      -7.2041      1.00000
      4      -5.3384      1.00000
      5      -2.8974      1.00000
      6      -0.1876      1.00000
      7       2.9945      1.03279
      8       5.7765     -0.00000
      9       6.5687     -0.00000
     10       8.5589     -0.00000
     11       8.6769     -0.00000
     12       9.3295      0.00000
     13       9.4685      0.00000
     14       9.7136      0.00000
     15       9.9124      0.00000
     16      10.6401      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6036      1.00000
      2      -6.6696      1.00000
      3      -5.3061      1.00000
      4      -3.4367      1.00000
      5      -0.9969      1.00000
      6       1.6086      1.00000
      7       3.5567     -0.03020
      8       4.5110     -0.00000
      9       5.1357     -0.00000
     10       5.9260     -0.00000
     11       6.9401     -0.00000
     12       7.4348     -0.00000
     13       7.8233     -0.00000
     14       8.1529     -0.00000
     15       8.2579     -0.00000
     16       9.5408      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6036      1.00000
      2      -6.6696      1.00000
      3      -5.3061      1.00000
      4      -3.4367      1.00000
      5      -0.9969      1.00000
      6       1.6086      1.00000
      7       3.5567     -0.03020
      8       4.5110     -0.00000
      9       5.1357     -0.00000
     10       5.9260     -0.00000
     11       6.9401     -0.00000
     12       7.4348     -0.00000
     13       7.8233     -0.00000
     14       8.1529     -0.00000
     15       8.2579     -0.00000
     16       9.2879      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6036      1.00000
      2      -6.6696      1.00000
      3      -5.3061      1.00000
      4      -3.4367      1.00000
      5      -0.9969      1.00000
      6       1.6086      1.00000
      7       3.5567     -0.03020
      8       4.5110     -0.00000
      9       5.1357     -0.00000
     10       5.9260     -0.00000
     11       6.9401     -0.00000
     12       7.4348     -0.00000
     13       7.8234     -0.00000
     14       8.1529     -0.00000
     15       8.2580     -0.00000
     16       9.5948      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6036      1.00000
      2      -6.6696      1.00000
      3      -5.3061      1.00000
      4      -3.4367      1.00000
      5      -0.9969      1.00000
      6       1.6086      1.00000
      7       3.5567     -0.03020
      8       4.5110     -0.00000
      9       5.1357     -0.00000
     10       5.9260     -0.00000
     11       6.9401     -0.00000
     12       7.4348     -0.00000
     13       7.8233     -0.00000
     14       8.1529     -0.00000
     15       8.2579     -0.00000
     16       9.2937      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6036      1.00000
      2      -6.6696      1.00000
      3      -5.3061      1.00000
      4      -3.4367      1.00000
      5      -0.9969      1.00000
      6       1.6086      1.00000
      7       3.5567     -0.03020
      8       4.5110     -0.00000
      9       5.1357     -0.00000
     10       5.9260     -0.00000
     11       6.9401     -0.00000
     12       7.4348     -0.00000
     13       7.8233     -0.00000
     14       8.1529     -0.00000
     15       8.2579     -0.00000
     16       9.2906      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6036      1.00000
      2      -6.6696      1.00000
      3      -5.3061      1.00000
      4      -3.4367      1.00000
      5      -0.9969      1.00000
      6       1.6086      1.00000
      7       3.5567     -0.03020
      8       4.5110     -0.00000
      9       5.1357     -0.00000
     10       5.9260     -0.00000
     11       6.9401     -0.00000
     12       7.4348     -0.00000
     13       7.8234     -0.00000
     14       8.1529     -0.00000
     15       8.2581     -0.00000
     16       9.7334      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7692      1.00000
      2      -3.8308      1.00000
      3      -2.4685      1.00000
      4      -1.0058      1.00000
      5      -0.7192      1.00000
      6      -0.0694      1.00000
      7       1.2925      1.00000
      8       2.2180      1.00000
      9       3.3072      0.34170
     10       4.4842     -0.00000
     11       5.4162     -0.00000
     12       6.2528     -0.00000
     13       7.1244     -0.00000
     14       7.7456     -0.00000
     15       8.1515     -0.00000
     16       8.5701     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7692      1.00000
      2      -3.8308      1.00000
      3      -2.4685      1.00000
      4      -1.0058      1.00000
      5      -0.7192      1.00000
      6      -0.0694      1.00000
      7       1.2925      1.00000
      8       2.2180      1.00000
      9       3.3072      0.34171
     10       4.4842     -0.00000
     11       5.4162     -0.00000
     12       6.2528     -0.00000
     13       7.1244     -0.00000
     14       7.7456     -0.00000
     15       8.1515     -0.00000
     16       8.5697     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7692      1.00000
      2      -3.8308      1.00000
      3      -2.4685      1.00000
      4      -1.0058      1.00000
      5      -0.7192      1.00000
      6      -0.0694      1.00000
      7       1.2925      1.00000
      8       2.2180      1.00000
      9       3.3072      0.34172
     10       4.4842     -0.00000
     11       5.4162     -0.00000
     12       6.2528     -0.00000
     13       7.1244     -0.00000
     14       7.7456     -0.00000
     15       8.1515     -0.00000
     16       8.5697     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7692      1.00000
      2      -3.8308      1.00000
      3      -2.4685      1.00000
      4      -1.0058      1.00000
      5      -0.7192      1.00000
      6      -0.0694      1.00000
      7       1.2925      1.00000
      8       2.2180      1.00000
      9       3.3072      0.34170
     10       4.4842     -0.00000
     11       5.4162     -0.00000
     12       6.2528     -0.00000
     13       7.1244     -0.00000
     14       7.7456     -0.00000
     15       8.1515     -0.00000
     16       8.5697     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7692      1.00000
      2      -3.8308      1.00000
      3      -2.4685      1.00000
      4      -1.0058      1.00000
      5      -0.7192      1.00000
      6      -0.0694      1.00000
      7       1.2925      1.00000
      8       2.2180      1.00000
      9       3.3072      0.34172
     10       4.4842     -0.00000
     11       5.4162     -0.00000
     12       6.2528     -0.00000
     13       7.1244     -0.00000
     14       7.7456     -0.00000
     15       8.1515     -0.00000
     16       8.5697     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7692      1.00000
      2      -3.8308      1.00000
      3      -2.4685      1.00000
      4      -1.0058      1.00000
      5      -0.7192      1.00000
      6      -0.0694      1.00000
      7       1.2925      1.00000
      8       2.2180      1.00000
      9       3.3072      0.34171
     10       4.4842     -0.00000
     11       5.4162     -0.00000
     12       6.2528     -0.00000
     13       7.1244     -0.00000
     14       7.7456     -0.00000
     15       8.1515     -0.00000
     16       8.5697     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2495      1.00000
      2      -4.3075      1.00000
      3      -2.9379      1.00000
      4      -1.1035      1.00000
      5       1.1245      1.00000
      6       2.0858      1.00000
      7       2.2574      1.00000
      8       2.9831      1.03060
      9       3.4815     -0.03060
     10       4.2435     -0.00000
     11       4.4861     -0.00000
     12       4.8435     -0.00000
     13       6.1989     -0.00000
     14       6.8414     -0.00000
     15       7.2307     -0.00000
     16       8.6899     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2495      1.00000
      2      -4.3075      1.00000
      3      -2.9379      1.00000
      4      -1.1035      1.00000
      5       1.1245      1.00000
      6       2.0858      1.00000
      7       2.2574      1.00000
      8       2.9831      1.03060
      9       3.4815     -0.03060
     10       4.2435     -0.00000
     11       4.4861     -0.00000
     12       4.8435     -0.00000
     13       6.1989     -0.00000
     14       6.8414     -0.00000
     15       7.2307     -0.00000
     16       8.6838     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2495      1.00000
      2      -4.3075      1.00000
      3      -2.9379      1.00000
      4      -1.1035      1.00000
      5       1.1245      1.00000
      6       2.0858      1.00000
      7       2.2574      1.00000
      8       2.9831      1.03060
      9       3.4815     -0.03060
     10       4.2435     -0.00000
     11       4.4861     -0.00000
     12       4.8435     -0.00000
     13       6.1989     -0.00000
     14       6.8414     -0.00000
     15       7.2307     -0.00000
     16       8.6806     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9667      1.00000
      2      -1.9435      1.00000
      3      -1.0528      1.00000
      4      -1.0036      1.00000
      5       0.0858      1.00000
      6       0.4544      1.00000
      7       1.7010      1.00000
      8       1.8905      1.00000
      9       2.5282      1.00000
     10       2.5873      1.00001
     11       4.2090     -0.00000
     12       5.0508     -0.00000
     13       5.2557     -0.00000
     14       6.1371     -0.00000
     15       7.0485     -0.00000
     16       7.3418     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9667      1.00000
      2      -1.9435      1.00000
      3      -1.0528      1.00000
      4      -1.0036      1.00000
      5       0.0858      1.00000
      6       0.4544      1.00000
      7       1.7010      1.00000
      8       1.8905      1.00000
      9       2.5282      1.00000
     10       2.5873      1.00001
     11       4.2090     -0.00000
     12       5.0508     -0.00000
     13       5.2557     -0.00000
     14       6.1371     -0.00000
     15       7.0485     -0.00000
     16       7.3417     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9667      1.00000
      2      -1.9435      1.00000
      3      -1.0528      1.00000
      4      -1.0036      1.00000
      5       0.0858      1.00000
      6       0.4544      1.00000
      7       1.7010      1.00000
      8       1.8905      1.00000
      9       2.5282      1.00000
     10       2.5873      1.00001
     11       4.2090     -0.00000
     12       5.0507     -0.00000
     13       5.2557     -0.00000
     14       6.1371     -0.00000
     15       7.0485     -0.00000
     16       7.3417     -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
  8.066  13.769  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.498  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.498  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.400 -61.641   0.000  -0.145   0.000  -0.000  -0.013  -0.000
-61.641  32.926  -0.000   0.068  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.078  -0.000  -0.000  -0.322   0.000   0.000
 -0.145   0.068  -0.000   1.757  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.078   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.005   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.003  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -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      0.0011: real time      0.0011
    FORHF :  cpu time     56.1166: real time     56.3097
    FORNL :  cpu time      0.2278: real time      0.2295
    FORCOR:  cpu time      1.2529: real time      1.2559
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.119E-05 -.353E-06 0.182E+03   0.504E-13 0.260E-13 -.181E+03   -.172E-05 0.546E-06 -.118E+01
   -.854E-06 -.378E-05 0.913E+02   -.161E-14 0.101E-13 -.910E+02   0.224E-05 0.416E-05 -.164E+00
   0.620E-06 -.563E-06 -.736E+00   -.137E-12 -.901E-13 0.763E+00   -.388E-06 0.121E-05 -.291E-01
   0.764E-06 -.505E-05 -.930E+02   0.130E-12 0.789E-13 0.926E+02   0.103E-05 0.776E-05 0.504E+00
   0.161E-05 0.258E-06 -.180E+03   -.375E-13 -.214E-13 0.179E+03   -.215E-05 -.916E-06 0.853E+00
 -----------------------------------------------------------------------------------------------
   0.350E-05 -.101E-04 -.322E-02   0.439E-14 0.346E-14 0.284E-13   -.984E-06 0.128E-04 -.179E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.162524
      0.00000      0.00000      2.33311         0.000001     -0.000000      0.113576
      1.42873      0.82488      4.65856        -0.000001     -0.000000      0.002525
      2.85746      1.64976      6.98067         0.000001      0.000002      0.021686
      0.00000      0.00000      9.38388        -0.000001     -0.000001      0.024737
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000003     -0.021737


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82579752 eV

  energy  without entropy=      -13.82630820  energy(sigma->0) =      -13.82596774
 
 d Force = 0.2269495E-04[ 0.147E-04, 0.307E-04]  d Energy = 0.2634931E-04-0.365E-05
 d Force = 0.3495211E-01[ 0.349E-01, 0.350E-01]  d Ewald  = 0.3495211E-01 0.661E-09


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


    POTLOK:  cpu time      1.2579: real time      1.2610


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.525E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7910
 eigenvalue spectrum of G is  1.7910  1.7910


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


    WAVPRE:  cpu time      0.0039: real time      0.0916
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2574: real time      1.2604
    EDDIAG:  cpu time     78.2300: real time     78.5197
    CHARGE:  cpu time      0.0967: real time      0.0972
 writing wavefunctions
     LOOP+:  cpu time    693.4386: real time    696.2279


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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7980: real time      0.7996
    TRIAL :  cpu time     78.1837: real time     78.4733
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.5406: real time     79.8847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5539888E-03  (-0.1689012E-02)
 number of electron      15.0000000 magnetization      -0.0005946
 augmentation part       -0.0004603 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.33567992
  -exchange      EXHF   =        33.24541903
  -V(xc)+E(xc)   XCENC  =       -83.55441374
  PAW double counting   =    100102.94782004  -100001.98582144
  entropy T*S    EENTRO =         0.00040867
  eigenvalues    EBANDS =       -34.98299708
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82524436 eV

  energy without entropy =      -13.82565303  energy(sigma->0) =      -13.82538058
  exchange ACFDT corr.  =        -0.00597117  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     78.2348: real time     78.5220
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.5912: real time     79.8819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1835059E-03  (-0.6262610E-03)
 number of electron      15.0000000 magnetization      -0.0005998
 augmentation part       -0.0004614 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.12769926
  -exchange      EXHF   =        33.24452805
  -V(xc)+E(xc)   XCENC  =       -83.55475395
  PAW double counting   =    100102.33934641  -100001.37738191
  entropy T*S    EENTRO =         0.00039389
  eigenvalues    EBANDS =       -35.18988039
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82542786 eV

  energy without entropy =      -13.82582176  energy(sigma->0) =      -13.82555916
  exchange ACFDT corr.  =        -0.00597719  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time     77.9698: real time     78.2565
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0972: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.3245: real time     79.6147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3886642E-03  (-0.1649771E-03)
 number of electron      15.0000000 magnetization      -0.0006060
 augmentation part       -0.0004628 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.02921102
  -exchange      EXHF   =        33.24373234
  -V(xc)+E(xc)   XCENC  =       -83.55503162
  PAW double counting   =    100099.43794402   -99998.47597378
  entropy T*S    EENTRO =         0.00039516
  eigenvalues    EBANDS =       -35.28767487
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82581653 eV

  energy without entropy =      -13.82621169  energy(sigma->0) =      -13.82594825
  exchange ACFDT corr.  =        -0.00599945  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7976: real time      0.7991
    TRIAL :  cpu time     78.2033: real time     78.4919
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.5588: real time     79.8509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5746360E-04  (-0.3135957E-03)
 number of electron      15.0000000 magnetization      -0.0006130
 augmentation part       -0.0004652 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.06622535
  -exchange      EXHF   =        33.24348782
  -V(xc)+E(xc)   XCENC  =       -83.55511298
  PAW double counting   =    100099.16269578   -99998.20072961
  entropy T*S    EENTRO =         0.00040138
  eigenvalues    EBANDS =       -35.25027440
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82575907 eV

  energy without entropy =      -13.82616045  energy(sigma->0) =      -13.82589286
  exchange ACFDT corr.  =        -0.00599958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7991: real time      0.8006
    TRIAL :  cpu time     78.0169: real time     78.3043
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.3736: real time     79.6644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1324850E-03  (-0.2741684E-05)
 number of electron      15.0000000 magnetization      -0.0006202
 augmentation part       -0.0004666 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.11504969
  -exchange      EXHF   =        33.24359993
  -V(xc)+E(xc)   XCENC  =       -83.55508245
  PAW double counting   =    100102.27338248  -100001.31144712
  entropy T*S    EENTRO =         0.00039603
  eigenvalues    EBANDS =       -35.20170060
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82589155 eV

  energy without entropy =      -13.82628758  energy(sigma->0) =      -13.82602356
  exchange ACFDT corr.  =        -0.00598968  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time     77.8415: real time     78.1257
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.1955: real time     79.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6846393E-05  (-0.8099478E-04)
 number of electron      15.0000000 magnetization      -0.0006276
 augmentation part       -0.0004662 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.12084128
  -exchange      EXHF   =        33.24370835
  -V(xc)+E(xc)   XCENC  =       -83.55504728
  PAW double counting   =    100105.74280874  -100004.78092510
  entropy T*S    EENTRO =         0.00038523
  eigenvalues    EBANDS =       -35.19598867
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82588470 eV

  energy without entropy =      -13.82626993  energy(sigma->0) =      -13.82601311
  exchange ACFDT corr.  =        -0.00599344  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7997: real time      0.8013
    TRIAL :  cpu time     77.8906: real time     78.1758
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.2477: real time     79.5365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928742E-04  (-0.1315539E-04)
 number of electron      15.0000000 magnetization      -0.0006352
 augmentation part       -0.0004648 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.10542807
  -exchange      EXHF   =        33.24374600
  -V(xc)+E(xc)   XCENC  =       -83.55503010
  PAW double counting   =    100109.19056059  -100008.22866789
  entropy T*S    EENTRO =         0.00038015
  eigenvalues    EBANDS =       -35.21147426
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82590399 eV

  energy without entropy =      -13.82628414  energy(sigma->0) =      -13.82603071
  exchange ACFDT corr.  =        -0.00600484  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.8008: real time      0.8024
    TRIAL :  cpu time     78.2076: real time     78.4937
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.5659: real time     79.8555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9805412E-05  (-0.1207792E-04)
 number of electron      15.0000000 magnetization      -0.0006430
 augmentation part       -0.0004625 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.09972110
  -exchange      EXHF   =        33.24378688
  -V(xc)+E(xc)   XCENC  =       -83.55501386
  PAW double counting   =    100113.60933736  -100012.64743732
  entropy T*S    EENTRO =         0.00037933
  eigenvalues    EBANDS =       -35.21725042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82591380 eV

  energy without entropy =      -13.82629313  energy(sigma->0) =      -13.82604024
  exchange ACFDT corr.  =        -0.00600918  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time     78.1816: real time     78.4678
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.5375: real time     79.8272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1200810E-06  (-0.1031870E-04)
 number of electron      15.0000000 magnetization      -0.0006508
 augmentation part       -0.0004597 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.10899656
  -exchange      EXHF   =        33.24382038
  -V(xc)+E(xc)   XCENC  =       -83.55500003
  PAW double counting   =    100118.35442094  -100017.39251327
  entropy T*S    EENTRO =         0.00037762
  eigenvalues    EBANDS =       -35.20802898
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82591368 eV

  energy without entropy =      -13.82629129  energy(sigma->0) =      -13.82603955
  exchange ACFDT corr.  =        -0.00600906  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4599
    SETDIJ:  cpu time      0.8002: real time      0.8018
    TRIAL :  cpu time     78.1795: real time     78.4675
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.2408: real time     78.5352
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time    157.7790: real time    158.3648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5436160E-05  (-0.7338659E-06)
 number of electron      15.0000000 magnetization      -0.0006587
 augmentation part       -0.0004573 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25862026
  -Hartree energ DENC   =      -696.11697742
  -exchange      EXHF   =        33.24377478
  -V(xc)+E(xc)   XCENC  =       -83.55499994
  PAW double counting   =    100122.50357892  -100021.54165565
  entropy T*S    EENTRO =         0.00037469
  eigenvalues    EBANDS =       -35.20005724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82591911 eV

  energy without entropy =      -13.82629381  energy(sigma->0) =      -13.82604401
  exchange ACFDT corr.  =        -0.00601086  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0391


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8874       2 -69.7687       3 -69.8479       4 -69.7721       5 -69.9167
 
 
 
 E-fermi :   3.2686     XC(G=0):  -5.1241     alpha+bet : -8.9779

 Fermi energy:         3.2686431509

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8884      1.00000
      2      -9.9670      1.00000
      3      -8.6238      1.00000
      4      -6.7667      1.00000
      5      -4.3518      1.00000
      6      -1.6007      1.00000
      7       1.5959      1.00000
      8       4.6030     -0.00000
      9       5.4125     -0.00000
     10       7.9232     -0.00000
     11       7.9799     -0.00000
     12      11.8903      0.00000
     13      12.1730      0.00000
     14      16.0723      0.00000
     15      16.1657      0.00000
     16      16.2679      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4189      1.00000
      2      -9.4964      1.00000
      3      -8.1505      1.00000
      4      -6.2903      1.00000
      5      -3.8664      1.00000
      6      -1.1284      1.00000
      7       2.0736      1.00000
      8       5.0114     -0.00000
      9       5.8039     -0.00000
     10       8.2932     -0.00000
     11       8.3443     -0.00000
     12      11.3506      0.00000
     13      11.8510      0.00000
     14      12.2932      0.00000
     15      12.6748      0.00000
     16      13.1899      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4189      1.00000
      2      -9.4964      1.00000
      3      -8.1505      1.00000
      4      -6.2903      1.00000
      5      -3.8664      1.00000
      6      -1.1284      1.00000
      7       2.0736      1.00000
      8       5.0114     -0.00000
      9       5.8039     -0.00000
     10       8.2932     -0.00000
     11       8.3443     -0.00000
     12      11.3506      0.00000
     13      11.8510      0.00000
     14      12.2932      0.00000
     15      12.6749      0.00000
     16      13.1912      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4189      1.00000
      2      -9.4964      1.00000
      3      -8.1505      1.00000
      4      -6.2903      1.00000
      5      -3.8664      1.00000
      6      -1.1284      1.00000
      7       2.0736      1.00000
      8       5.0114     -0.00000
      9       5.8039     -0.00000
     10       8.2932     -0.00000
     11       8.3443     -0.00000
     12      11.3506      0.00000
     13      11.8510      0.00000
     14      12.2932      0.00000
     15      12.6746      0.00000
     16      13.1893      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0096      1.00000
      2      -8.0830      1.00000
      3      -6.7287      1.00000
      4      -4.8607      1.00000
      5      -2.4179      1.00000
      6       0.2756      1.00000
      7       3.4016      0.05282
      8       5.6577     -0.00000
      9       6.5430     -0.00000
     10       6.8915     -0.00000
     11       7.0529     -0.00000
     12       8.0708     -0.00000
     13       9.3999      0.00000
     14       9.5737      0.00000
     15       9.8011      0.00000
     16      11.5948      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0096      1.00000
      2      -8.0830      1.00000
      3      -6.7287      1.00000
      4      -4.8607      1.00000
      5      -2.4179      1.00000
      6       0.2756      1.00000
      7       3.4016      0.05282
      8       5.6577     -0.00000
      9       6.5430     -0.00000
     10       6.8915     -0.00000
     11       7.0529     -0.00000
     12       8.0708     -0.00000
     13       9.3999      0.00000
     14       9.5737      0.00000
     15       9.8011      0.00000
     16      11.5848      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0096      1.00000
      2      -8.0830      1.00000
      3      -6.7287      1.00000
      4      -4.8607      1.00000
      5      -2.4179      1.00000
      6       0.2756      1.00000
      7       3.4016      0.05282
      8       5.6577     -0.00000
      9       6.5430     -0.00000
     10       6.8915     -0.00000
     11       7.0529     -0.00000
     12       8.0708     -0.00000
     13       9.3999      0.00000
     14       9.5737      0.00000
     15       9.8011      0.00000
     16      11.5795      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6526      1.00000
      2      -5.7195      1.00000
      3      -4.3535      1.00000
      4      -2.4912      1.00000
      5      -0.1520      1.00000
      6       0.8806      1.00000
      7       1.8616      1.00000
      8       2.8381      1.00472
      9       3.3894      0.07922
     10       5.0661     -0.00000
     11       5.7958     -0.00000
     12       7.3046     -0.00000
     13       8.3222     -0.00000
     14       8.9456      0.00000
     15       9.5773      0.00000
     16      10.6385      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6526      1.00000
      2      -5.7195      1.00000
      3      -4.3535      1.00000
      4      -2.4912      1.00000
      5      -0.1520      1.00000
      6       0.8806      1.00000
      7       1.8616      1.00000
      8       2.8381      1.00472
      9       3.3894      0.07922
     10       5.0661     -0.00000
     11       5.7958     -0.00000
     12       7.3046     -0.00000
     13       8.3222     -0.00000
     14       8.9456      0.00000
     15       9.5772      0.00000
     16      10.7543      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6526      1.00000
      2      -5.7195      1.00000
      3      -4.3535      1.00000
      4      -2.4912      1.00000
      5      -0.1520      1.00000
      6       0.8806      1.00000
      7       1.8616      1.00000
      8       2.8381      1.00472
      9       3.3894      0.07922
     10       5.0661     -0.00000
     11       5.7958     -0.00000
     12       7.3046     -0.00000
     13       8.3222     -0.00000
     14       8.9456      0.00000
     15       9.5772      0.00000
     16      10.6090      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3467      1.00000
      2      -3.3224      1.00000
      3      -2.4157      1.00000
      4      -2.4123      1.00000
      5      -1.2843      1.00000
      6      -0.8990      1.00000
      7       0.6417      1.00000
      8       1.3749      1.00000
      9       3.3683      0.13094
     10       3.5244     -0.03506
     11       5.6646     -0.00000
     12       6.0115     -0.00000
     13       8.3885     -0.00000
     14       8.8485      0.00000
     15      10.2371      0.00000
     16      10.5264      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3467      1.00000
      2      -3.3224      1.00000
      3      -2.4157      1.00000
      4      -2.4123      1.00000
      5      -1.2843      1.00000
      6      -0.8990      1.00000
      7       0.6417      1.00000
      8       1.3749      1.00000
      9       3.3683      0.13094
     10       3.5244     -0.03506
     11       5.6646     -0.00000
     12       6.0115     -0.00000
     13       8.3885     -0.00000
     14       8.8485      0.00000
     15      10.2222      0.00000
     16      10.5181      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3467      1.00000
      2      -3.3224      1.00000
      3      -2.4157      1.00000
      4      -2.4123      1.00000
      5      -1.2843      1.00000
      6      -0.8990      1.00000
      7       0.6417      1.00000
      8       1.3749      1.00000
      9       3.3683      0.13093
     10       3.5244     -0.03506
     11       5.6646     -0.00000
     12       6.0115     -0.00000
     13       8.3885     -0.00000
     14       8.8485      0.00000
     15      10.3573      0.00000
     16      10.5457      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4798      1.00000
      2      -8.5546      1.00000
      3      -7.2032      1.00000
      4      -5.3375      1.00000
      5      -2.8992      1.00000
      6      -0.1878      1.00000
      7       2.9909      1.03220
      8       5.7742     -0.00000
      9       6.5682     -0.00000
     10       8.5609     -0.00000
     11       8.6793     -0.00000
     12       9.3307      0.00000
     13       9.4702      0.00000
     14       9.7146      0.00000
     15       9.9146      0.00000
     16      10.6284      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4798      1.00000
      2      -8.5546      1.00000
      3      -7.2032      1.00000
      4      -5.3375      1.00000
      5      -2.8992      1.00000
      6      -0.1878      1.00000
      7       2.9909      1.03220
      8       5.7742     -0.00000
      9       6.5682     -0.00000
     10       8.5609     -0.00000
     11       8.6793     -0.00000
     12       9.3307      0.00000
     13       9.4702      0.00000
     14       9.7146      0.00000
     15       9.9146      0.00000
     16      10.6334      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4798      1.00000
      2      -8.5546      1.00000
      3      -7.2032      1.00000
      4      -5.3375      1.00000
      5      -2.8992      1.00000
      6      -0.1878      1.00000
      7       2.9909      1.03220
      8       5.7742     -0.00000
      9       6.5682     -0.00000
     10       8.5609     -0.00000
     11       8.6793     -0.00000
     12       9.3307      0.00000
     13       9.4702      0.00000
     14       9.7147      0.00000
     15       9.9146      0.00000
     16      10.6285      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5988      1.00000
      2      -6.6673      1.00000
      3      -5.3051      1.00000
      4      -3.4356      1.00000
      5      -0.9985      1.00000
      6       1.6087      1.00000
      7       3.5600     -0.02965
      8       4.5125     -0.00000
      9       5.1343     -0.00000
     10       5.9270     -0.00000
     11       6.9422     -0.00000
     12       7.4363     -0.00000
     13       7.8232     -0.00000
     14       8.1536     -0.00000
     15       8.2580     -0.00000
     16       9.2876      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5988      1.00000
      2      -6.6673      1.00000
      3      -5.3051      1.00000
      4      -3.4356      1.00000
      5      -0.9985      1.00000
      6       1.6087      1.00000
      7       3.5600     -0.02965
      8       4.5125     -0.00000
      9       5.1343     -0.00000
     10       5.9270     -0.00000
     11       6.9422     -0.00000
     12       7.4363     -0.00000
     13       7.8231     -0.00000
     14       8.1536     -0.00000
     15       8.2580     -0.00000
     16       9.2874      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5988      1.00000
      2      -6.6673      1.00000
      3      -5.3051      1.00000
      4      -3.4356      1.00000
      5      -0.9985      1.00000
      6       1.6087      1.00000
      7       3.5600     -0.02965
      8       4.5125     -0.00000
      9       5.1343     -0.00000
     10       5.9270     -0.00000
     11       6.9422     -0.00000
     12       7.4363     -0.00000
     13       7.8232     -0.00000
     14       8.1536     -0.00000
     15       8.2580     -0.00000
     16       9.2874      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5988      1.00000
      2      -6.6673      1.00000
      3      -5.3051      1.00000
      4      -3.4356      1.00000
      5      -0.9985      1.00000
      6       1.6087      1.00000
      7       3.5600     -0.02965
      8       4.5125     -0.00000
      9       5.1343     -0.00000
     10       5.9270     -0.00000
     11       6.9422     -0.00000
     12       7.4363     -0.00000
     13       7.8232     -0.00000
     14       8.1537     -0.00000
     15       8.2580     -0.00000
     16       9.9583      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5988      1.00000
      2      -6.6673      1.00000
      3      -5.3051      1.00000
      4      -3.4356      1.00000
      5      -0.9985      1.00000
      6       1.6087      1.00000
      7       3.5600     -0.02965
      8       4.5125     -0.00000
      9       5.1343     -0.00000
     10       5.9270     -0.00000
     11       6.9422     -0.00000
     12       7.4363     -0.00000
     13       7.8231     -0.00000
     14       8.1536     -0.00000
     15       8.2580     -0.00000
     16       9.2880      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5988      1.00000
      2      -6.6673      1.00000
      3      -5.3051      1.00000
      4      -3.4356      1.00000
      5      -0.9985      1.00000
      6       1.6087      1.00000
      7       3.5600     -0.02965
      8       4.5125     -0.00000
      9       5.1343     -0.00000
     10       5.9270     -0.00000
     11       6.9422     -0.00000
     12       7.4363     -0.00000
     13       7.8231     -0.00000
     14       8.1536     -0.00000
     15       8.2579     -0.00000
     16       9.2886      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7644      1.00000
      2      -3.8284      1.00000
      3      -2.4674      1.00000
      4      -1.0011      1.00000
      5      -0.7176      1.00000
      6      -0.0674      1.00000
      7       1.2930      1.00000
      8       2.2172      1.00000
      9       3.3086      0.33615
     10       4.4845     -0.00000
     11       5.4160     -0.00000
     12       6.2554     -0.00000
     13       7.1253     -0.00000
     14       7.7438     -0.00000
     15       8.1511     -0.00000
     16       8.5703     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7644      1.00000
      2      -3.8284      1.00000
      3      -2.4674      1.00000
      4      -1.0011      1.00000
      5      -0.7176      1.00000
      6      -0.0674      1.00000
      7       1.2930      1.00000
      8       2.2172      1.00000
      9       3.3086      0.33615
     10       4.4845     -0.00000
     11       5.4160     -0.00000
     12       6.2554     -0.00000
     13       7.1253     -0.00000
     14       7.7438     -0.00000
     15       8.1511     -0.00000
     16       8.5703     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7644      1.00000
      2      -3.8284      1.00000
      3      -2.4674      1.00000
      4      -1.0011      1.00000
      5      -0.7176      1.00000
      6      -0.0674      1.00000
      7       1.2930      1.00000
      8       2.2172      1.00000
      9       3.3086      0.33615
     10       4.4845     -0.00000
     11       5.4160     -0.00000
     12       6.2554     -0.00000
     13       7.1253     -0.00000
     14       7.7438     -0.00000
     15       8.1511     -0.00000
     16       8.5703     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7644      1.00000
      2      -3.8284      1.00000
      3      -2.4674      1.00000
      4      -1.0011      1.00000
      5      -0.7176      1.00000
      6      -0.0674      1.00000
      7       1.2930      1.00000
      8       2.2172      1.00000
      9       3.3086      0.33615
     10       4.4845     -0.00000
     11       5.4160     -0.00000
     12       6.2554     -0.00000
     13       7.1253     -0.00000
     14       7.7438     -0.00000
     15       8.1511     -0.00000
     16       8.5703     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7644      1.00000
      2      -3.8284      1.00000
      3      -2.4674      1.00000
      4      -1.0011      1.00000
      5      -0.7176      1.00000
      6      -0.0674      1.00000
      7       1.2930      1.00000
      8       2.2172      1.00000
      9       3.3086      0.33615
     10       4.4845     -0.00000
     11       5.4160     -0.00000
     12       6.2554     -0.00000
     13       7.1253     -0.00000
     14       7.7438     -0.00000
     15       8.1511     -0.00000
     16       8.5703     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7644      1.00000
      2      -3.8284      1.00000
      3      -2.4674      1.00000
      4      -1.0011      1.00000
      5      -0.7176      1.00000
      6      -0.0674      1.00000
      7       1.2930      1.00000
      8       2.2172      1.00000
      9       3.3086      0.33615
     10       4.4845     -0.00000
     11       5.4160     -0.00000
     12       6.2554     -0.00000
     13       7.1253     -0.00000
     14       7.7438     -0.00000
     15       8.1511     -0.00000
     16       8.5703     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2448      1.00000
      2      -4.3051      1.00000
      3      -2.9368      1.00000
      4      -1.1022      1.00000
      5       1.1240      1.00000
      6       2.0904      1.00000
      7       2.2611      1.00000
      8       2.9854      1.03109
      9       3.4835     -0.03120
     10       4.2439     -0.00000
     11       4.4871     -0.00000
     12       4.8444     -0.00000
     13       6.1998     -0.00000
     14       6.8422     -0.00000
     15       7.2274     -0.00000
     16       8.6925     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2448      1.00000
      2      -4.3051      1.00000
      3      -2.9368      1.00000
      4      -1.1022      1.00000
      5       1.1240      1.00000
      6       2.0904      1.00000
      7       2.2611      1.00000
      8       2.9854      1.03109
      9       3.4835     -0.03120
     10       4.2439     -0.00000
     11       4.4871     -0.00000
     12       4.8444     -0.00000
     13       6.1998     -0.00000
     14       6.8422     -0.00000
     15       7.2274     -0.00000
     16       8.7217     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2448      1.00000
      2      -4.3051      1.00000
      3      -2.9368      1.00000
      4      -1.1022      1.00000
      5       1.1240      1.00000
      6       2.0904      1.00000
      7       2.2611      1.00000
      8       2.9854      1.03109
      9       3.4835     -0.03120
     10       4.2439     -0.00000
     11       4.4871     -0.00000
     12       4.8444     -0.00000
     13       6.1998     -0.00000
     14       6.8422     -0.00000
     15       7.2274     -0.00000
     16       8.6905     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9616      1.00000
      2      -1.9390      1.00000
      3      -1.0503      1.00000
      4      -1.0011      1.00000
      5       0.0869      1.00000
      6       0.4556      1.00000
      7       1.7058      1.00000
      8       1.8917      1.00000
      9       2.5322      1.00000
     10       2.5863      1.00001
     11       4.2091     -0.00000
     12       5.0498     -0.00000
     13       5.2543     -0.00000
     14       6.1380     -0.00000
     15       7.0487     -0.00000
     16       7.3416     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9616      1.00000
      2      -1.9390      1.00000
      3      -1.0503      1.00000
      4      -1.0011      1.00000
      5       0.0869      1.00000
      6       0.4556      1.00000
      7       1.7058      1.00000
      8       1.8917      1.00000
      9       2.5322      1.00000
     10       2.5863      1.00001
     11       4.2091     -0.00000
     12       5.0498     -0.00000
     13       5.2543     -0.00000
     14       6.1380     -0.00000
     15       7.0487     -0.00000
     16       7.3416     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9616      1.00000
      2      -1.9390      1.00000
      3      -1.0503      1.00000
      4      -1.0011      1.00000
      5       0.0869      1.00000
      6       0.4556      1.00000
      7       1.7058      1.00000
      8       1.8917      1.00000
      9       2.5322      1.00000
     10       2.5863      1.00001
     11       4.2091     -0.00000
     12       5.0498     -0.00000
     13       5.2543     -0.00000
     14       6.1380     -0.00000
     15       7.0487     -0.00000
     16       7.3415     -0.00000
 Fermi energy:         3.2686431509

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8886      1.00000
      2      -9.9673      1.00000
      3      -8.6241      1.00000
      4      -6.7671      1.00000
      5      -4.3521      1.00000
      6      -1.6009      1.00000
      7       1.5957      1.00000
      8       4.6029     -0.00000
      9       5.4125     -0.00000
     10       7.9231     -0.00000
     11       7.9798     -0.00000
     12      11.8902      0.00000
     13      12.1729      0.00000
     14      16.0734      0.00000
     15      16.2211      0.00000
     16      16.4593      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4192      1.00000
      2      -9.4966      1.00000
      3      -8.1508      1.00000
      4      -6.2907      1.00000
      5      -3.8666      1.00000
      6      -1.1286      1.00000
      7       2.0734      1.00000
      8       5.0112     -0.00000
      9       5.8039     -0.00000
     10       8.2931     -0.00000
     11       8.3442     -0.00000
     12      11.3504      0.00000
     13      11.8509      0.00000
     14      12.2931      0.00000
     15      12.6748      0.00000
     16      13.2041      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4192      1.00000
      2      -9.4966      1.00000
      3      -8.1508      1.00000
      4      -6.2907      1.00000
      5      -3.8666      1.00000
      6      -1.1286      1.00000
      7       2.0734      1.00000
      8       5.0112     -0.00000
      9       5.8039     -0.00000
     10       8.2931     -0.00000
     11       8.3442     -0.00000
     12      11.3504      0.00000
     13      11.8508      0.00000
     14      12.2932      0.00000
     15      12.6751      0.00000
     16      13.1976      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4192      1.00000
      2      -9.4966      1.00000
      3      -8.1508      1.00000
      4      -6.2907      1.00000
      5      -3.8666      1.00000
      6      -1.1286      1.00000
      7       2.0734      1.00000
      8       5.0112     -0.00000
      9       5.8039     -0.00000
     10       8.2931     -0.00000
     11       8.3442     -0.00000
     12      11.3504      0.00000
     13      11.8508      0.00000
     14      12.2931      0.00000
     15      12.6745      0.00000
     16      13.1878      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0098      1.00000
      2      -8.0832      1.00000
      3      -6.7290      1.00000
      4      -4.8612      1.00000
      5      -2.4182      1.00000
      6       0.2754      1.00000
      7       3.4014      0.05322
      8       5.6575     -0.00000
      9       6.5428     -0.00000
     10       6.8912     -0.00000
     11       7.0529     -0.00000
     12       8.0705     -0.00000
     13       9.3998      0.00000
     14       9.5734      0.00000
     15       9.8009      0.00000
     16      11.5933      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0098      1.00000
      2      -8.0832      1.00000
      3      -6.7290      1.00000
      4      -4.8612      1.00000
      5      -2.4182      1.00000
      6       0.2754      1.00000
      7       3.4014      0.05321
      8       5.6575     -0.00000
      9       6.5428     -0.00000
     10       6.8912     -0.00000
     11       7.0529     -0.00000
     12       8.0705     -0.00000
     13       9.3998      0.00000
     14       9.5734      0.00000
     15       9.8009      0.00000
     16      11.5787      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0098      1.00000
      2      -8.0832      1.00000
      3      -6.7290      1.00000
      4      -4.8612      1.00000
      5      -2.4182      1.00000
      6       0.2754      1.00000
      7       3.4014      0.05322
      8       5.6575     -0.00000
      9       6.5428     -0.00000
     10       6.8912     -0.00000
     11       7.0529     -0.00000
     12       8.0705     -0.00000
     13       9.3998      0.00000
     14       9.5734      0.00000
     15       9.8009      0.00000
     16      11.7176      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6528      1.00000
      2      -5.7198      1.00000
      3      -4.3539      1.00000
      4      -2.4918      1.00000
      5      -0.1523      1.00000
      6       0.8804      1.00000
      7       1.8614      1.00000
      8       2.8378      1.00470
      9       3.3890      0.08009
     10       5.0654     -0.00000
     11       5.7956     -0.00000
     12       7.3042     -0.00000
     13       8.3220     -0.00000
     14       8.9455      0.00000
     15       9.5770      0.00000
     16      10.6140      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6528      1.00000
      2      -5.7198      1.00000
      3      -4.3539      1.00000
      4      -2.4918      1.00000
      5      -0.1523      1.00000
      6       0.8804      1.00000
      7       1.8614      1.00000
      8       2.8378      1.00470
      9       3.3890      0.08010
     10       5.0654     -0.00000
     11       5.7956     -0.00000
     12       7.3042     -0.00000
     13       8.3220     -0.00000
     14       8.9455      0.00000
     15       9.5770      0.00000
     16      10.7743      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6528      1.00000
      2      -5.7198      1.00000
      3      -4.3539      1.00000
      4      -2.4918      1.00000
      5      -0.1523      1.00000
      6       0.8804      1.00000
      7       1.8614      1.00000
      8       2.8378      1.00470
      9       3.3890      0.08010
     10       5.0654     -0.00000
     11       5.7956     -0.00000
     12       7.3042     -0.00000
     13       8.3220     -0.00000
     14       8.9455      0.00000
     15       9.5770      0.00000
     16      10.6100      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3469      1.00000
      2      -3.3227      1.00000
      3      -2.4160      1.00000
      4      -2.4126      1.00000
      5      -1.2846      1.00000
      6      -0.8994      1.00000
      7       0.6412      1.00000
      8       1.3741      1.00000
      9       3.3677      0.13236
     10       3.5241     -0.03507
     11       5.6642     -0.00000
     12       6.0113     -0.00000
     13       8.3882     -0.00000
     14       8.8483      0.00000
     15      10.2798      0.00000
     16      10.5247      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3469      1.00000
      2      -3.3227      1.00000
      3      -2.4160      1.00000
      4      -2.4126      1.00000
      5      -1.2846      1.00000
      6      -0.8994      1.00000
      7       0.6412      1.00000
      8       1.3741      1.00000
      9       3.3677      0.13236
     10       3.5241     -0.03507
     11       5.6642     -0.00000
     12       6.0113     -0.00000
     13       8.3882     -0.00000
     14       8.8483      0.00000
     15      10.2314      0.00000
     16      10.5260      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3469      1.00000
      2      -3.3227      1.00000
      3      -2.4160      1.00000
      4      -2.4126      1.00000
      5      -1.2846      1.00000
      6      -0.8994      1.00000
      7       0.6412      1.00000
      8       1.3741      1.00000
      9       3.3677      0.13237
     10       3.5241     -0.03507
     11       5.6642     -0.00000
     12       6.0113     -0.00000
     13       8.3882     -0.00000
     14       8.8483      0.00000
     15      10.4919      0.00000
     16      10.8386      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.5548      1.00000
      3      -7.2035      1.00000
      4      -5.3380      1.00000
      5      -2.8994      1.00000
      6      -0.1880      1.00000
      7       2.9907      1.03217
      8       5.7741     -0.00000
      9       6.5681     -0.00000
     10       8.5607     -0.00000
     11       8.6792     -0.00000
     12       9.3305      0.00000
     13       9.4700      0.00000
     14       9.7144      0.00000
     15       9.9145      0.00000
     16      10.6285      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.5548      1.00000
      3      -7.2035      1.00000
      4      -5.3380      1.00000
      5      -2.8994      1.00000
      6      -0.1880      1.00000
      7       2.9907      1.03217
      8       5.7741     -0.00000
      9       6.5681     -0.00000
     10       8.5607     -0.00000
     11       8.6792     -0.00000
     12       9.3305      0.00000
     13       9.4700      0.00000
     14       9.7144      0.00000
     15       9.9150      0.00000
     16      10.6714      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.5548      1.00000
      3      -7.2035      1.00000
      4      -5.3380      1.00000
      5      -2.8994      1.00000
      6      -0.1880      1.00000
      7       2.9907      1.03217
      8       5.7741     -0.00000
      9       6.5681     -0.00000
     10       8.5607     -0.00000
     11       8.6792     -0.00000
     12       9.3305      0.00000
     13       9.4700      0.00000
     14       9.7145      0.00000
     15       9.9144      0.00000
     16      10.6368      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5991      1.00000
      2      -6.6675      1.00000
      3      -5.3054      1.00000
      4      -3.4362      1.00000
      5      -0.9988      1.00000
      6       1.6085      1.00000
      7       3.5598     -0.02969
      8       4.5123     -0.00000
      9       5.1341     -0.00000
     10       5.9267     -0.00000
     11       6.9420     -0.00000
     12       7.4358     -0.00000
     13       7.8230     -0.00000
     14       8.1535     -0.00000
     15       8.2578     -0.00000
     16       9.4199      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5991      1.00000
      2      -6.6675      1.00000
      3      -5.3054      1.00000
      4      -3.4362      1.00000
      5      -0.9988      1.00000
      6       1.6085      1.00000
      7       3.5598     -0.02969
      8       4.5123     -0.00000
      9       5.1341     -0.00000
     10       5.9267     -0.00000
     11       6.9420     -0.00000
     12       7.4358     -0.00000
     13       7.8230     -0.00000
     14       8.1535     -0.00000
     15       8.2578     -0.00000
     16       9.2876      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5991      1.00000
      2      -6.6675      1.00000
      3      -5.3054      1.00000
      4      -3.4362      1.00000
      5      -0.9988      1.00000
      6       1.6085      1.00000
      7       3.5598     -0.02969
      8       4.5123     -0.00000
      9       5.1341     -0.00000
     10       5.9267     -0.00000
     11       6.9420     -0.00000
     12       7.4358     -0.00000
     13       7.8230     -0.00000
     14       8.1535     -0.00000
     15       8.2579     -0.00000
     16       9.5441      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5991      1.00000
      2      -6.6675      1.00000
      3      -5.3054      1.00000
      4      -3.4362      1.00000
      5      -0.9988      1.00000
      6       1.6085      1.00000
      7       3.5598     -0.02969
      8       4.5123     -0.00000
      9       5.1341     -0.00000
     10       5.9267     -0.00000
     11       6.9420     -0.00000
     12       7.4358     -0.00000
     13       7.8230     -0.00000
     14       8.1535     -0.00000
     15       8.2578     -0.00000
     16       9.2900      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5991      1.00000
      2      -6.6675      1.00000
      3      -5.3054      1.00000
      4      -3.4362      1.00000
      5      -0.9988      1.00000
      6       1.6085      1.00000
      7       3.5598     -0.02969
      8       4.5123     -0.00000
      9       5.1341     -0.00000
     10       5.9267     -0.00000
     11       6.9420     -0.00000
     12       7.4358     -0.00000
     13       7.8230     -0.00000
     14       8.1535     -0.00000
     15       8.2578     -0.00000
     16       9.2888      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5991      1.00000
      2      -6.6675      1.00000
      3      -5.3054      1.00000
      4      -3.4362      1.00000
      5      -0.9988      1.00000
      6       1.6085      1.00000
      7       3.5598     -0.02969
      8       4.5123     -0.00000
      9       5.1341     -0.00000
     10       5.9267     -0.00000
     11       6.9420     -0.00000
     12       7.4358     -0.00000
     13       7.8230     -0.00000
     14       8.1535     -0.00000
     15       8.2580     -0.00000
     16       9.6708      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7646      1.00000
      2      -3.8286      1.00000
      3      -2.4677      1.00000
      4      -1.0013      1.00000
      5      -0.7181      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2168      1.00000
      9       3.3079      0.33873
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2553     -0.00000
     13       7.1251     -0.00000
     14       7.7436     -0.00000
     15       8.1508     -0.00000
     16       8.5702     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7646      1.00000
      2      -3.8286      1.00000
      3      -2.4677      1.00000
      4      -1.0013      1.00000
      5      -0.7181      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2168      1.00000
      9       3.3079      0.33873
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2553     -0.00000
     13       7.1251     -0.00000
     14       7.7436     -0.00000
     15       8.1508     -0.00000
     16       8.5700     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7646      1.00000
      2      -3.8286      1.00000
      3      -2.4677      1.00000
      4      -1.0013      1.00000
      5      -0.7181      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2168      1.00000
      9       3.3079      0.33874
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2553     -0.00000
     13       7.1251     -0.00000
     14       7.7436     -0.00000
     15       8.1508     -0.00000
     16       8.5700     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7646      1.00000
      2      -3.8286      1.00000
      3      -2.4677      1.00000
      4      -1.0013      1.00000
      5      -0.7181      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2168      1.00000
      9       3.3079      0.33873
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2553     -0.00000
     13       7.1251     -0.00000
     14       7.7436     -0.00000
     15       8.1508     -0.00000
     16       8.5700     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7646      1.00000
      2      -3.8286      1.00000
      3      -2.4677      1.00000
      4      -1.0013      1.00000
      5      -0.7181      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2168      1.00000
      9       3.3079      0.33874
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2553     -0.00000
     13       7.1251     -0.00000
     14       7.7436     -0.00000
     15       8.1508     -0.00000
     16       8.5700     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7646      1.00000
      2      -3.8286      1.00000
      3      -2.4677      1.00000
      4      -1.0013      1.00000
      5      -0.7181      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2168      1.00000
      9       3.3079      0.33873
     10       4.4842     -0.00000
     11       5.4157     -0.00000
     12       6.2553     -0.00000
     13       7.1251     -0.00000
     14       7.7436     -0.00000
     15       8.1508     -0.00000
     16       8.5700     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2450      1.00000
      2      -4.3054      1.00000
      3      -2.9371      1.00000
      4      -1.1028      1.00000
      5       1.1237      1.00000
      6       2.0902      1.00000
      7       2.2609      1.00000
      8       2.9852      1.03105
      9       3.4833     -0.03114
     10       4.2437     -0.00000
     11       4.4867     -0.00000
     12       4.8440     -0.00000
     13       6.1994     -0.00000
     14       6.8417     -0.00000
     15       7.2272     -0.00000
     16       8.6867     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2450      1.00000
      2      -4.3054      1.00000
      3      -2.9371      1.00000
      4      -1.1028      1.00000
      5       1.1237      1.00000
      6       2.0902      1.00000
      7       2.2609      1.00000
      8       2.9852      1.03105
      9       3.4833     -0.03114
     10       4.2437     -0.00000
     11       4.4867     -0.00000
     12       4.8440     -0.00000
     13       6.1994     -0.00000
     14       6.8417     -0.00000
     15       7.2272     -0.00000
     16       8.6810     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2450      1.00000
      2      -4.3054      1.00000
      3      -2.9371      1.00000
      4      -1.1028      1.00000
      5       1.1237      1.00000
      6       2.0902      1.00000
      7       2.2609      1.00000
      8       2.9852      1.03105
      9       3.4833     -0.03114
     10       4.2437     -0.00000
     11       4.4867     -0.00000
     12       4.8440     -0.00000
     13       6.1994     -0.00000
     14       6.8417     -0.00000
     15       7.2272     -0.00000
     16       8.6783     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9618      1.00000
      2      -1.9393      1.00000
      3      -1.0505      1.00000
      4      -1.0013      1.00000
      5       0.0866      1.00000
      6       0.4553      1.00000
      7       1.7056      1.00000
      8       1.8913      1.00000
      9       2.5317      1.00000
     10       2.5861      1.00001
     11       4.2088     -0.00000
     12       5.0494     -0.00000
     13       5.2541     -0.00000
     14       6.1375     -0.00000
     15       7.0484     -0.00000
     16       7.3414     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9618      1.00000
      2      -1.9393      1.00000
      3      -1.0505      1.00000
      4      -1.0013      1.00000
      5       0.0866      1.00000
      6       0.4553      1.00000
      7       1.7056      1.00000
      8       1.8913      1.00000
      9       2.5317      1.00000
     10       2.5861      1.00001
     11       4.2088     -0.00000
     12       5.0494     -0.00000
     13       5.2541     -0.00000
     14       6.1375     -0.00000
     15       7.0484     -0.00000
     16       7.3413     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9618      1.00000
      2      -1.9393      1.00000
      3      -1.0505      1.00000
      4      -1.0013      1.00000
      5       0.0866      1.00000
      6       0.4553      1.00000
      7       1.7056      1.00000
      8       1.8913      1.00000
      9       2.5317      1.00000
     10       2.5861      1.00001
     11       4.2088     -0.00000
     12       5.0494     -0.00000
     13       5.2541     -0.00000
     14       6.1375     -0.00000
     15       7.0484     -0.00000
     16       7.3413     -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
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.389 -61.635   0.000  -0.146  -0.000  -0.000  -0.013   0.000
-61.635  32.923  -0.000   0.069   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.077  -0.000   0.000  -0.322   0.000   0.000
 -0.146   0.069  -0.000   1.757  -0.000   0.000  -0.269   0.000
 -0.000   0.000   0.000  -0.000   2.077   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.003  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -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      0.0011: real time      0.0011
    FORHF :  cpu time     56.2451: real time     56.4406
    FORNL :  cpu time      0.2273: real time      0.2291
    FORCOR:  cpu time      1.2539: real time      1.2570
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.198E-05 0.408E-05 0.182E+03   0.504E-13 0.259E-13 -.181E+03   -.263E-05 -.373E-05 -.118E+01
   -.108E-05 -.357E-05 0.912E+02   0.434E-15 0.301E-14 -.910E+02   0.181E-05 0.409E-05 -.161E+00
   0.166E-05 0.249E-05 -.776E+00   -.144E-12 -.773E-13 0.814E+00   -.180E-05 -.213E-05 -.198E-01
   0.869E-05 -.155E-05 -.930E+02   0.138E-12 0.801E-13 0.925E+02   -.891E-05 0.185E-05 0.501E+00
   0.548E-05 -.602E-06 -.180E+03   -.403E-13 -.282E-13 0.179E+03   -.582E-05 0.132E-05 0.850E+00
 -----------------------------------------------------------------------------------------------
   0.178E-04 0.837E-06 0.258E-01   0.439E-14 0.346E-14 0.284E-13   -.174E-04 0.140E-05 -.109E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.170537
      0.00000      0.00000      2.33311         0.000001      0.000000      0.118350
      1.42873      0.82488      4.65876        -0.000000     -0.000000      0.016290
      2.85746      1.64976      6.98285         0.000001      0.000000      0.022849
      0.00000      0.00000      9.38717        -0.000001     -0.000000      0.013048
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002      0.014724


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82591911 eV

  energy  without entropy=      -13.82629381  energy(sigma->0) =      -13.82604401
 
 d Force = 0.1125372E-03[ 0.959E-04, 0.129E-03]  d Energy = 0.1215964E-03-0.906E-05
 d Force = 0.7909772E+00[ 0.791E+00, 0.791E+00]  d Ewald  = 0.7909772E+00-0.430E-08


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


    POTLOK:  cpu time      1.2542: real time      1.2572


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.462E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1025
 eigenvalue spectrum of G is  2.1025


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


    WAVPRE:  cpu time      0.0040: real time      0.0644
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0325: real time      0.0326
    POTLOK:  cpu time      1.2582: real time      1.2612
    EDDIAG:  cpu time     77.8435: real time     78.1338
    CHARGE:  cpu time      0.0968: real time      0.0973
 writing wavefunctions
     LOOP+:  cpu time   1011.2415: real time   1015.1991


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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time     78.0156: real time     78.3004
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.3731: real time     79.7165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5284997E-03  (-0.2035925E-02)
 number of electron      15.0000000 magnetization      -0.0007114
 augmentation part       -0.0004545 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.01555075
  -exchange      EXHF   =        33.24358813
  -V(xc)+E(xc)   XCENC  =       -83.55507793
  PAW double counting   =    100125.86899802  -100024.90707583
  entropy T*S    EENTRO =         0.00031633
  eigenvalues    EBANDS =       -35.29401797
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82538518 eV

  energy without entropy =      -13.82570150  energy(sigma->0) =      -13.82549062
  exchange ACFDT corr.  =        -0.00606364  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time     77.9265: real time     78.2114
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0965: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time     79.2802: real time     79.5686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118934E-03  (-0.6821123E-03)
 number of electron      15.0000000 magnetization      -0.0007178
 augmentation part       -0.0004547 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.10662677
  -exchange      EXHF   =        33.24377305
  -V(xc)+E(xc)   XCENC  =       -83.55498524
  PAW double counting   =    100124.54506547  -100023.58313025
  entropy T*S    EENTRO =         0.00032151
  eigenvalues    EBANDS =       -35.20334399
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82549707 eV

  energy without entropy =      -13.82581858  energy(sigma->0) =      -13.82560424
  exchange ACFDT corr.  =        -0.00607087  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8004: real time      0.8021
    TRIAL :  cpu time     78.1024: real time     78.3888
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.4608: real time     79.7506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4120597E-03  (-0.1464801E-03)
 number of electron      15.0000000 magnetization      -0.0007253
 augmentation part       -0.0004548 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.13404381
  -exchange      EXHF   =        33.24394723
  -V(xc)+E(xc)   XCENC  =       -83.55492658
  PAW double counting   =    100126.59412726  -100025.63218841
  entropy T*S    EENTRO =         0.00031962
  eigenvalues    EBANDS =       -35.17658065
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82590913 eV

  energy without entropy =      -13.82622875  energy(sigma->0) =      -13.82601567
  exchange ACFDT corr.  =        -0.00606258  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time     77.9777: real time     78.2617
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.3354: real time     79.6229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1312165E-03  (-0.3629510E-03)
 number of electron      15.0000000 magnetization      -0.0007333
 augmentation part       -0.0004535 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.10911819
  -exchange      EXHF   =        33.24395436
  -V(xc)+E(xc)   XCENC  =       -83.55492951
  PAW double counting   =    100128.47892042  -100027.51698889
  entropy T*S    EENTRO =         0.00031189
  eigenvalues    EBANDS =       -35.20137005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82577791 eV

  energy without entropy =      -13.82608981  energy(sigma->0) =      -13.82588188
  exchange ACFDT corr.  =        -0.00606172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7970: real time      0.7986
    TRIAL :  cpu time     78.1950: real time     78.4802
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0969: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time     79.5497: real time     79.8383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475069E-03  ( 0.1431455E-04)
 number of electron      15.0000000 magnetization      -0.0007418
 augmentation part       -0.0004521 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.09328018
  -exchange      EXHF   =        33.24387891
  -V(xc)+E(xc)   XCENC  =       -83.55494751
  PAW double counting   =    100128.90632077  -100027.94438034
  entropy T*S    EENTRO =         0.00031062
  eigenvalues    EBANDS =       -35.21726330
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82592542 eV

  energy without entropy =      -13.82623604  energy(sigma->0) =      -13.82602896
  exchange ACFDT corr.  =        -0.00607229  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time     78.0895: real time     78.3779
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.4451: real time     79.7370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2483670E-04  (-0.9826753E-04)
 number of electron      15.0000000 magnetization      -0.0007506
 augmentation part       -0.0004509 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.09486701
  -exchange      EXHF   =        33.24385865
  -V(xc)+E(xc)   XCENC  =       -83.55495153
  PAW double counting   =    100130.56713280  -100029.60518525
  entropy T*S    EENTRO =         0.00031354
  eigenvalues    EBANDS =       -35.21563320
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82590058 eV

  energy without entropy =      -13.82621412  energy(sigma->0) =      -13.82600510
  exchange ACFDT corr.  =        -0.00607434  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time     77.8712: real time     78.1559
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.2261: real time     79.5144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2046363E-04  (-0.1073535E-04)
 number of electron      15.0000000 magnetization      -0.0007596
 augmentation part       -0.0004494 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.10150862
  -exchange      EXHF   =        33.24387630
  -V(xc)+E(xc)   XCENC  =       -83.55494794
  PAW double counting   =    100133.16434961  -100032.20241094
  entropy T*S    EENTRO =         0.00031316
  eigenvalues    EBANDS =       -35.20902734
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82592105 eV

  energy without entropy =      -13.82623421  energy(sigma->0) =      -13.82602543
  exchange ACFDT corr.  =        -0.00606999  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time     78.0320: real time     78.3185
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.3875: real time     79.6776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8081547E-05  (-0.1336563E-04)
 number of electron      15.0000000 magnetization      -0.0007687
 augmentation part       -0.0004480 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.10518108
  -exchange      EXHF   =        33.24386711
  -V(xc)+E(xc)   XCENC  =       -83.55495005
  PAW double counting   =    100135.11107821  -100034.14914563
  entropy T*S    EENTRO =         0.00031093
  eigenvalues    EBANDS =       -35.20534517
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82592913 eV

  energy without entropy =      -13.82624006  energy(sigma->0) =      -13.82603277
  exchange ACFDT corr.  =        -0.00607070  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.8014: real time      0.8030
    TRIAL :  cpu time     78.0866: real time     78.3824
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0979: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.4465: real time     79.7458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2434013E-05  (-0.1070158E-04)
 number of electron      15.0000000 magnetization      -0.0007779
 augmentation part       -0.0004471 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.10169711
  -exchange      EXHF   =        33.24384248
  -V(xc)+E(xc)   XCENC  =       -83.55495723
  PAW double counting   =    100136.63332650  -100035.67139948
  entropy T*S    EENTRO =         0.00031004
  eigenvalues    EBANDS =       -35.20878710
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82592669 eV

  energy without entropy =      -13.82623674  energy(sigma->0) =      -13.82603004
  exchange ACFDT corr.  =        -0.00607365  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8001: real time      0.8018
    TRIAL :  cpu time     78.0711: real time     78.3693
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time     78.0941: real time     78.3911
    CHARGE:  cpu time      0.0969: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time    157.5228: real time    158.1217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5404552E-05  (-0.1021276E-06)
 number of electron      15.0000000 magnetization      -0.0007873
 augmentation part       -0.0004463 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.25205008
  -Hartree energ DENC   =      -696.09654587
  -exchange      EXHF   =        33.24384132
  -V(xc)+E(xc)   XCENC  =       -83.55496146
  PAW double counting   =    100138.22600681  -100037.26407986
  entropy T*S    EENTRO =         0.00030976
  eigenvalues    EBANDS =       -35.21393072
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82593210 eV

  energy without entropy =      -13.82624186  energy(sigma->0) =      -13.82603535
  exchange ACFDT corr.  =        -0.00607414  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9788


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8868       2 -69.7699       3 -69.8500       4 -69.7738       5 -69.9169
 
 
 
 E-fermi :   3.2686     XC(G=0):  -5.1241     alpha+bet : -8.9779

 Fermi energy:         3.2686066674

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8895      1.00000
      2      -9.9685      1.00000
      3      -8.6248      1.00000
      4      -6.7669      1.00000
      5      -4.3524      1.00000
      6      -1.6013      1.00000
      7       1.5952      1.00000
      8       4.6034     -0.00000
      9       5.4136     -0.00000
     10       7.9239     -0.00000
     11       7.9802     -0.00000
     12      11.8904      0.00000
     13      12.1733      0.00000
     14      16.0705      0.00000
     15      16.1421      0.00000
     16      16.2227      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4201      1.00000
      2      -9.4978      1.00000
      3      -8.1515      1.00000
      4      -6.2905      1.00000
      5      -3.8670      1.00000
      6      -1.1290      1.00000
      7       2.0729      1.00000
      8       5.0117     -0.00000
      9       5.8050     -0.00000
     10       8.2938     -0.00000
     11       8.3446     -0.00000
     12      11.3496      0.00000
     13      11.8499      0.00000
     14      12.2934      0.00000
     15      12.6744      0.00000
     16      13.1883      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4201      1.00000
      2      -9.4978      1.00000
      3      -8.1515      1.00000
      4      -6.2905      1.00000
      5      -3.8670      1.00000
      6      -1.1290      1.00000
      7       2.0729      1.00000
      8       5.0117     -0.00000
      9       5.8050     -0.00000
     10       8.2938     -0.00000
     11       8.3446     -0.00000
     12      11.3496      0.00000
     13      11.8499      0.00000
     14      12.2934      0.00000
     15      12.6745      0.00000
     16      13.1893      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4201      1.00000
      2      -9.4978      1.00000
      3      -8.1515      1.00000
      4      -6.2905      1.00000
      5      -3.8670      1.00000
      6      -1.1290      1.00000
      7       2.0729      1.00000
      8       5.0117     -0.00000
      9       5.8050     -0.00000
     10       8.2938     -0.00000
     11       8.3446     -0.00000
     12      11.3496      0.00000
     13      11.8499      0.00000
     14      12.2934      0.00000
     15      12.6743      0.00000
     16      13.1879      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -8.0844      1.00000
      3      -6.7297      1.00000
      4      -4.8609      1.00000
      5      -2.4186      1.00000
      6       0.2751      1.00000
      7       3.4009      0.05403
      8       5.6571     -0.00000
      9       6.5430     -0.00000
     10       6.8901     -0.00000
     11       7.0538     -0.00000
     12       8.0698     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5919      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -8.0844      1.00000
      3      -6.7297      1.00000
      4      -4.8609      1.00000
      5      -2.4186      1.00000
      6       0.2751      1.00000
      7       3.4009      0.05403
      8       5.6571     -0.00000
      9       6.5430     -0.00000
     10       6.8901     -0.00000
     11       7.0538     -0.00000
     12       8.0698     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5832      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -8.0844      1.00000
      3      -6.7297      1.00000
      4      -4.8609      1.00000
      5      -2.4186      1.00000
      6       0.2751      1.00000
      7       3.4009      0.05403
      8       5.6571     -0.00000
      9       6.5430     -0.00000
     10       6.8901     -0.00000
     11       7.0538     -0.00000
     12       8.0698     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5787      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6537      1.00000
      2      -5.7210      1.00000
      3      -4.3545      1.00000
      4      -2.4914      1.00000
      5      -0.1527      1.00000
      6       0.8795      1.00000
      7       1.8604      1.00000
      8       2.8375      1.00469
      9       3.3884      0.08010
     10       5.0659     -0.00000
     11       5.7952     -0.00000
     12       7.3040     -0.00000
     13       8.3225     -0.00000
     14       8.9466      0.00000
     15       9.5768      0.00000
     16      10.6248      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6537      1.00000
      2      -5.7210      1.00000
      3      -4.3545      1.00000
      4      -2.4914      1.00000
      5      -0.1527      1.00000
      6       0.8795      1.00000
      7       1.8604      1.00000
      8       2.8375      1.00469
      9       3.3884      0.08010
     10       5.0659     -0.00000
     11       5.7952     -0.00000
     12       7.3040     -0.00000
     13       8.3225     -0.00000
     14       8.9466      0.00000
     15       9.5768      0.00000
     16      10.7023      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6537      1.00000
      2      -5.7210      1.00000
      3      -4.3545      1.00000
      4      -2.4914      1.00000
      5      -0.1527      1.00000
      6       0.8795      1.00000
      7       1.8604      1.00000
      8       2.8375      1.00469
      9       3.3884      0.08010
     10       5.0659     -0.00000
     11       5.7952     -0.00000
     12       7.3040     -0.00000
     13       8.3225     -0.00000
     14       8.9466      0.00000
     15       9.5768      0.00000
     16      10.6061      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3478      1.00000
      2      -3.3235      1.00000
      3      -2.4172      1.00000
      4      -2.4138      1.00000
      5      -1.2855      1.00000
      6      -0.8999      1.00000
      7       0.6417      1.00000
      8       1.3748      1.00000
      9       3.3680      0.13142
     10       3.5235     -0.03509
     11       5.6643     -0.00000
     12       6.0110     -0.00000
     13       8.3880     -0.00000
     14       8.8479      0.00000
     15      10.2249      0.00000
     16      10.5215      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3478      1.00000
      2      -3.3235      1.00000
      3      -2.4172      1.00000
      4      -2.4138      1.00000
      5      -1.2855      1.00000
      6      -0.8999      1.00000
      7       0.6417      1.00000
      8       1.3748      1.00000
      9       3.3680      0.13142
     10       3.5235     -0.03509
     11       5.6643     -0.00000
     12       6.0110     -0.00000
     13       8.3880     -0.00000
     14       8.8479      0.00000
     15      10.2209      0.00000
     16      10.5176      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3478      1.00000
      2      -3.3235      1.00000
      3      -2.4172      1.00000
      4      -2.4138      1.00000
      5      -1.2855      1.00000
      6      -0.8999      1.00000
      7       0.6417      1.00000
      8       1.3748      1.00000
      9       3.3680      0.13142
     10       3.5235     -0.03509
     11       5.6643     -0.00000
     12       6.0110     -0.00000
     13       8.3880     -0.00000
     14       8.8479      0.00000
     15      10.3120      0.00000
     16      10.5300      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4810      1.00000
      2      -8.5560      1.00000
      3      -7.2042      1.00000
      4      -5.3377      1.00000
      5      -2.8998      1.00000
      6      -0.1883      1.00000
      7       2.9902      1.03209
      8       5.7745     -0.00000
      9       6.5692     -0.00000
     10       8.5605     -0.00000
     11       8.6792     -0.00000
     12       9.3298      0.00000
     13       9.4694      0.00000
     14       9.7137      0.00000
     15       9.9138      0.00000
     16      10.6273      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4810      1.00000
      2      -8.5560      1.00000
      3      -7.2042      1.00000
      4      -5.3377      1.00000
      5      -2.8998      1.00000
      6      -0.1883      1.00000
      7       2.9902      1.03209
      8       5.7745     -0.00000
      9       6.5692     -0.00000
     10       8.5605     -0.00000
     11       8.6792     -0.00000
     12       9.3298      0.00000
     13       9.4693      0.00000
     14       9.7137      0.00000
     15       9.9138      0.00000
     16      10.6308      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4810      1.00000
      2      -8.5560      1.00000
      3      -7.2042      1.00000
      4      -5.3377      1.00000
      5      -2.8998      1.00000
      6      -0.1883      1.00000
      7       2.9902      1.03209
      8       5.7745     -0.00000
      9       6.5692     -0.00000
     10       8.5605     -0.00000
     11       8.6792     -0.00000
     12       9.3298      0.00000
     13       9.4693      0.00000
     14       9.7137      0.00000
     15       9.9138      0.00000
     16      10.6274      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6000      1.00000
      2      -6.6687      1.00000
      3      -5.3061      1.00000
      4      -3.4358      1.00000
      5      -0.9992      1.00000
      6       1.6082      1.00000
      7       3.5590     -0.02966
      8       4.5115     -0.00000
      9       5.1333     -0.00000
     10       5.9260     -0.00000
     11       6.9416     -0.00000
     12       7.4359     -0.00000
     13       7.8229     -0.00000
     14       8.1535     -0.00000
     15       8.2579     -0.00000
     16       9.2868      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6000      1.00000
      2      -6.6687      1.00000
      3      -5.3061      1.00000
      4      -3.4358      1.00000
      5      -0.9992      1.00000
      6       1.6082      1.00000
      7       3.5590     -0.02966
      8       4.5115     -0.00000
      9       5.1333     -0.00000
     10       5.9260     -0.00000
     11       6.9416     -0.00000
     12       7.4359     -0.00000
     13       7.8229     -0.00000
     14       8.1535     -0.00000
     15       8.2579     -0.00000
     16       9.2867      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6000      1.00000
      2      -6.6687      1.00000
      3      -5.3061      1.00000
      4      -3.4358      1.00000
      5      -0.9992      1.00000
      6       1.6082      1.00000
      7       3.5590     -0.02966
      8       4.5115     -0.00000
      9       5.1333     -0.00000
     10       5.9260     -0.00000
     11       6.9416     -0.00000
     12       7.4359     -0.00000
     13       7.8229     -0.00000
     14       8.1535     -0.00000
     15       8.2579     -0.00000
     16       9.2867      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6000      1.00000
      2      -6.6687      1.00000
      3      -5.3061      1.00000
      4      -3.4358      1.00000
      5      -0.9992      1.00000
      6       1.6082      1.00000
      7       3.5590     -0.02966
      8       4.5115     -0.00000
      9       5.1333     -0.00000
     10       5.9260     -0.00000
     11       6.9416     -0.00000
     12       7.4359     -0.00000
     13       7.8229     -0.00000
     14       8.1535     -0.00000
     15       8.2579     -0.00000
     16       9.9444      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6000      1.00000
      2      -6.6687      1.00000
      3      -5.3061      1.00000
      4      -3.4358      1.00000
      5      -0.9992      1.00000
      6       1.6082      1.00000
      7       3.5590     -0.02966
      8       4.5115     -0.00000
      9       5.1333     -0.00000
     10       5.9260     -0.00000
     11       6.9416     -0.00000
     12       7.4359     -0.00000
     13       7.8229     -0.00000
     14       8.1535     -0.00000
     15       8.2579     -0.00000
     16       9.2869      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6000      1.00000
      2      -6.6687      1.00000
      3      -5.3061      1.00000
      4      -3.4358      1.00000
      5      -0.9992      1.00000
      6       1.6082      1.00000
      7       3.5590     -0.02966
      8       4.5115     -0.00000
      9       5.1333     -0.00000
     10       5.9260     -0.00000
     11       6.9416     -0.00000
     12       7.4359     -0.00000
     13       7.8229     -0.00000
     14       8.1535     -0.00000
     15       8.2579     -0.00000
     16       9.2872      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7655      1.00000
      2      -3.8298      1.00000
      3      -2.4684      1.00000
      4      -1.0021      1.00000
      5      -0.7180      1.00000
      6      -0.0687      1.00000
      7       1.2922      1.00000
      8       2.2166      1.00000
      9       3.3084      0.33466
     10       4.4839     -0.00000
     11       5.4153     -0.00000
     12       6.2545     -0.00000
     13       7.1244     -0.00000
     14       7.7433     -0.00000
     15       8.1501     -0.00000
     16       8.5693     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7655      1.00000
      2      -3.8298      1.00000
      3      -2.4684      1.00000
      4      -1.0021      1.00000
      5      -0.7180      1.00000
      6      -0.0687      1.00000
      7       1.2922      1.00000
      8       2.2166      1.00000
      9       3.3084      0.33466
     10       4.4839     -0.00000
     11       5.4153     -0.00000
     12       6.2545     -0.00000
     13       7.1244     -0.00000
     14       7.7433     -0.00000
     15       8.1501     -0.00000
     16       8.5693     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7655      1.00000
      2      -3.8298      1.00000
      3      -2.4684      1.00000
      4      -1.0021      1.00000
      5      -0.7180      1.00000
      6      -0.0687      1.00000
      7       1.2922      1.00000
      8       2.2166      1.00000
      9       3.3084      0.33466
     10       4.4839     -0.00000
     11       5.4153     -0.00000
     12       6.2545     -0.00000
     13       7.1244     -0.00000
     14       7.7433     -0.00000
     15       8.1501     -0.00000
     16       8.5693     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7655      1.00000
      2      -3.8298      1.00000
      3      -2.4684      1.00000
      4      -1.0021      1.00000
      5      -0.7180      1.00000
      6      -0.0687      1.00000
      7       1.2922      1.00000
      8       2.2166      1.00000
      9       3.3084      0.33466
     10       4.4839     -0.00000
     11       5.4153     -0.00000
     12       6.2545     -0.00000
     13       7.1244     -0.00000
     14       7.7433     -0.00000
     15       8.1501     -0.00000
     16       8.5693     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7655      1.00000
      2      -3.8298      1.00000
      3      -2.4684      1.00000
      4      -1.0021      1.00000
      5      -0.7180      1.00000
      6      -0.0687      1.00000
      7       1.2922      1.00000
      8       2.2166      1.00000
      9       3.3084      0.33466
     10       4.4839     -0.00000
     11       5.4153     -0.00000
     12       6.2545     -0.00000
     13       7.1244     -0.00000
     14       7.7433     -0.00000
     15       8.1501     -0.00000
     16       8.5693     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7655      1.00000
      2      -3.8298      1.00000
      3      -2.4684      1.00000
      4      -1.0021      1.00000
      5      -0.7180      1.00000
      6      -0.0687      1.00000
      7       1.2922      1.00000
      8       2.2166      1.00000
      9       3.3084      0.33466
     10       4.4839     -0.00000
     11       5.4153     -0.00000
     12       6.2545     -0.00000
     13       7.1244     -0.00000
     14       7.7433     -0.00000
     15       8.1501     -0.00000
     16       8.5693     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2459      1.00000
      2      -4.3066      1.00000
      3      -2.9378      1.00000
      4      -1.1024      1.00000
      5       1.1233      1.00000
      6       2.0893      1.00000
      7       2.2600      1.00000
      8       2.9841      1.03097
      9       3.4824     -0.03091
     10       4.2430     -0.00000
     11       4.4862     -0.00000
     12       4.8436     -0.00000
     13       6.1997     -0.00000
     14       6.8419     -0.00000
     15       7.2269     -0.00000
     16       8.6902     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2459      1.00000
      2      -4.3066      1.00000
      3      -2.9378      1.00000
      4      -1.1024      1.00000
      5       1.1233      1.00000
      6       2.0893      1.00000
      7       2.2600      1.00000
      8       2.9841      1.03097
      9       3.4824     -0.03091
     10       4.2430     -0.00000
     11       4.4862     -0.00000
     12       4.8436     -0.00000
     13       6.1997     -0.00000
     14       6.8419     -0.00000
     15       7.2269     -0.00000
     16       8.7185     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2459      1.00000
      2      -4.3066      1.00000
      3      -2.9378      1.00000
      4      -1.1024      1.00000
      5       1.1233      1.00000
      6       2.0893      1.00000
      7       2.2600      1.00000
      8       2.9841      1.03097
      9       3.4824     -0.03091
     10       4.2430     -0.00000
     11       4.4862     -0.00000
     12       4.8436     -0.00000
     13       6.1997     -0.00000
     14       6.8419     -0.00000
     15       7.2269     -0.00000
     16       8.6882     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9627      1.00000
      2      -1.9401      1.00000
      3      -1.0517      1.00000
      4      -1.0026      1.00000
      5       0.0857      1.00000
      6       0.4548      1.00000
      7       1.7048      1.00000
      8       1.8914      1.00000
      9       2.5319      1.00000
     10       2.5852      1.00001
     11       4.2083     -0.00000
     12       5.0497     -0.00000
     13       5.2534     -0.00000
     14       6.1377     -0.00000
     15       7.0484     -0.00000
     16       7.3409     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9627      1.00000
      2      -1.9401      1.00000
      3      -1.0517      1.00000
      4      -1.0026      1.00000
      5       0.0857      1.00000
      6       0.4548      1.00000
      7       1.7048      1.00000
      8       1.8914      1.00000
      9       2.5319      1.00000
     10       2.5852      1.00001
     11       4.2083     -0.00000
     12       5.0497     -0.00000
     13       5.2534     -0.00000
     14       6.1377     -0.00000
     15       7.0484     -0.00000
     16       7.3410     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9627      1.00000
      2      -1.9401      1.00000
      3      -1.0517      1.00000
      4      -1.0026      1.00000
      5       0.0857      1.00000
      6       0.4548      1.00000
      7       1.7048      1.00000
      8       1.8914      1.00000
      9       2.5319      1.00000
     10       2.5852      1.00001
     11       4.2083     -0.00000
     12       5.0497     -0.00000
     13       5.2534     -0.00000
     14       6.1377     -0.00000
     15       7.0484     -0.00000
     16       7.3409     -0.00000
 Fermi energy:         3.2686066674

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8898      1.00000
      2      -9.9688      1.00000
      3      -8.6251      1.00000
      4      -6.7675      1.00000
      5      -4.3527      1.00000
      6      -1.6015      1.00000
      7       1.5949      1.00000
      8       4.6032     -0.00000
      9       5.4136     -0.00000
     10       7.9238     -0.00000
     11       7.9801     -0.00000
     12      11.8903      0.00000
     13      12.1732      0.00000
     14      16.0711      0.00000
     15      16.1880      0.00000
     16      16.4003      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4204      1.00000
      2      -9.4981      1.00000
      3      -8.1518      1.00000
      4      -6.2911      1.00000
      5      -3.8673      1.00000
      6      -1.1292      1.00000
      7       2.0726      1.00000
      8       5.0116     -0.00000
      9       5.8050     -0.00000
     10       8.2937     -0.00000
     11       8.3444     -0.00000
     12      11.3494      0.00000
     13      11.8497      0.00000
     14      12.2933      0.00000
     15      12.6743      0.00000
     16      13.1985      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4204      1.00000
      2      -9.4981      1.00000
      3      -8.1518      1.00000
      4      -6.2911      1.00000
      5      -3.8673      1.00000
      6      -1.1292      1.00000
      7       2.0726      1.00000
      8       5.0116     -0.00000
      9       5.8050     -0.00000
     10       8.2937     -0.00000
     11       8.3444     -0.00000
     12      11.3494      0.00000
     13      11.8497      0.00000
     14      12.2933      0.00000
     15      12.6745      0.00000
     16      13.1938      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4204      1.00000
      2      -9.4981      1.00000
      3      -8.1518      1.00000
      4      -6.2911      1.00000
      5      -3.8673      1.00000
      6      -1.1292      1.00000
      7       2.0726      1.00000
      8       5.0116     -0.00000
      9       5.8050     -0.00000
     10       8.2937     -0.00000
     11       8.3444     -0.00000
     12      11.3494      0.00000
     13      11.8497      0.00000
     14      12.2933      0.00000
     15      12.6741      0.00000
     16      13.1868      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0110      1.00000
      2      -8.0847      1.00000
      3      -6.7300      1.00000
      4      -4.8615      1.00000
      5      -2.4189      1.00000
      6       0.2748      1.00000
      7       3.4006      0.05451
      8       5.6569     -0.00000
      9       6.5428     -0.00000
     10       6.8898     -0.00000
     11       7.0537     -0.00000
     12       8.0695     -0.00000
     13       9.4002      0.00000
     14       9.5736      0.00000
     15       9.8007      0.00000
     16      11.5906      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0110      1.00000
      2      -8.0847      1.00000
      3      -6.7300      1.00000
      4      -4.8615      1.00000
      5      -2.4189      1.00000
      6       0.2748      1.00000
      7       3.4006      0.05451
      8       5.6569     -0.00000
      9       6.5428     -0.00000
     10       6.8898     -0.00000
     11       7.0537     -0.00000
     12       8.0695     -0.00000
     13       9.4002      0.00000
     14       9.5736      0.00000
     15       9.8007      0.00000
     16      11.5779      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0110      1.00000
      2      -8.0847      1.00000
      3      -6.7300      1.00000
      4      -4.8615      1.00000
      5      -2.4189      1.00000
      6       0.2748      1.00000
      7       3.4006      0.05451
      8       5.6569     -0.00000
      9       6.5428     -0.00000
     10       6.8898     -0.00000
     11       7.0537     -0.00000
     12       8.0695     -0.00000
     13       9.4002      0.00000
     14       9.5736      0.00000
     15       9.8007      0.00000
     16      11.7147      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6540      1.00000
      2      -5.7213      1.00000
      3      -4.3549      1.00000
      4      -2.4921      1.00000
      5      -0.1530      1.00000
      6       0.8792      1.00000
      7       1.8601      1.00000
      8       2.8372      1.00467
      9       3.3879      0.08115
     10       5.0651     -0.00000
     11       5.7950     -0.00000
     12       7.3036     -0.00000
     13       8.3223     -0.00000
     14       8.9466      0.00000
     15       9.5765      0.00000
     16      10.6095      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6540      1.00000
      2      -5.7213      1.00000
      3      -4.3549      1.00000
      4      -2.4921      1.00000
      5      -0.1530      1.00000
      6       0.8792      1.00000
      7       1.8601      1.00000
      8       2.8372      1.00467
      9       3.3879      0.08115
     10       5.0651     -0.00000
     11       5.7950     -0.00000
     12       7.3036     -0.00000
     13       8.3223     -0.00000
     14       8.9466      0.00000
     15       9.5765      0.00000
     16      10.7195      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6540      1.00000
      2      -5.7213      1.00000
      3      -4.3549      1.00000
      4      -2.4921      1.00000
      5      -0.1530      1.00000
      6       0.8792      1.00000
      7       1.8601      1.00000
      8       2.8372      1.00467
      9       3.3879      0.08115
     10       5.0651     -0.00000
     11       5.7950     -0.00000
     12       7.3036     -0.00000
     13       8.3223     -0.00000
     14       8.9466      0.00000
     15       9.5765      0.00000
     16      10.6065      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3481      1.00000
      2      -3.3238      1.00000
      3      -2.4176      1.00000
      4      -2.4141      1.00000
      5      -1.2859      1.00000
      6      -0.9003      1.00000
      7       0.6411      1.00000
      8       1.3739      1.00000
      9       3.3673      0.13313
     10       3.5232     -0.03511
     11       5.6639     -0.00000
     12       6.0107     -0.00000
     13       8.3876     -0.00000
     14       8.8477      0.00000
     15      10.2536      0.00000
     16      10.5192      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3481      1.00000
      2      -3.3238      1.00000
      3      -2.4176      1.00000
      4      -2.4141      1.00000
      5      -1.2859      1.00000
      6      -0.9003      1.00000
      7       0.6411      1.00000
      8       1.3739      1.00000
      9       3.3673      0.13313
     10       3.5232     -0.03511
     11       5.6639     -0.00000
     12       6.0107     -0.00000
     13       8.3876     -0.00000
     14       8.8477      0.00000
     15      10.2230      0.00000
     16      10.5203      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3481      1.00000
      2      -3.3238      1.00000
      3      -2.4176      1.00000
      4      -2.4141      1.00000
      5      -1.2859      1.00000
      6      -0.9003      1.00000
      7       0.6411      1.00000
      8       1.3739      1.00000
      9       3.3673      0.13313
     10       3.5232     -0.03511
     11       5.6639     -0.00000
     12       6.0107     -0.00000
     13       8.3876     -0.00000
     14       8.8477      0.00000
     15      10.4718      0.00000
     16      10.5873      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4813      1.00000
      2      -8.5563      1.00000
      3      -7.2045      1.00000
      4      -5.3383      1.00000
      5      -2.9001      1.00000
      6      -0.1886      1.00000
      7       2.9899      1.03204
      8       5.7743     -0.00000
      9       6.5692     -0.00000
     10       8.5603     -0.00000
     11       8.6791     -0.00000
     12       9.3296      0.00000
     13       9.4691      0.00000
     14       9.7135      0.00000
     15       9.9136      0.00000
     16      10.6273      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4813      1.00000
      2      -8.5563      1.00000
      3      -7.2045      1.00000
      4      -5.3383      1.00000
      5      -2.9001      1.00000
      6      -0.1886      1.00000
      7       2.9899      1.03204
      8       5.7743     -0.00000
      9       6.5692     -0.00000
     10       8.5603     -0.00000
     11       8.6791     -0.00000
     12       9.3296      0.00000
     13       9.4691      0.00000
     14       9.7135      0.00000
     15       9.9139      0.00000
     16      10.6580      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4813      1.00000
      2      -8.5563      1.00000
      3      -7.2045      1.00000
      4      -5.3383      1.00000
      5      -2.9001      1.00000
      6      -0.1886      1.00000
      7       2.9899      1.03204
      8       5.7743     -0.00000
      9       6.5692     -0.00000
     10       8.5603     -0.00000
     11       8.6791     -0.00000
     12       9.3296      0.00000
     13       9.4691      0.00000
     14       9.7135      0.00000
     15       9.9136      0.00000
     16      10.6331      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6003      1.00000
      2      -6.6690      1.00000
      3      -5.3064      1.00000
      4      -3.4364      1.00000
      5      -0.9995      1.00000
      6       1.6079      1.00000
      7       3.5587     -0.02971
      8       4.5112     -0.00000
      9       5.1330     -0.00000
     10       5.9256     -0.00000
     11       6.9414     -0.00000
     12       7.4354     -0.00000
     13       7.8227     -0.00000
     14       8.1533     -0.00000
     15       8.2577     -0.00000
     16       9.3531      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6003      1.00000
      2      -6.6690      1.00000
      3      -5.3064      1.00000
      4      -3.4364      1.00000
      5      -0.9995      1.00000
      6       1.6079      1.00000
      7       3.5587     -0.02971
      8       4.5112     -0.00000
      9       5.1330     -0.00000
     10       5.9256     -0.00000
     11       6.9414     -0.00000
     12       7.4354     -0.00000
     13       7.8227     -0.00000
     14       8.1533     -0.00000
     15       8.2577     -0.00000
     16       9.2867      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6003      1.00000
      2      -6.6690      1.00000
      3      -5.3064      1.00000
      4      -3.4364      1.00000
      5      -0.9995      1.00000
      6       1.6079      1.00000
      7       3.5587     -0.02971
      8       4.5112     -0.00000
      9       5.1330     -0.00000
     10       5.9256     -0.00000
     11       6.9414     -0.00000
     12       7.4354     -0.00000
     13       7.8227     -0.00000
     14       8.1533     -0.00000
     15       8.2578     -0.00000
     16       9.4973      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6003      1.00000
      2      -6.6690      1.00000
      3      -5.3064      1.00000
      4      -3.4364      1.00000
      5      -0.9995      1.00000
      6       1.6079      1.00000
      7       3.5587     -0.02971
      8       4.5112     -0.00000
      9       5.1330     -0.00000
     10       5.9256     -0.00000
     11       6.9414     -0.00000
     12       7.4354     -0.00000
     13       7.8227     -0.00000
     14       8.1533     -0.00000
     15       8.2577     -0.00000
     16       9.2876      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6003      1.00000
      2      -6.6690      1.00000
      3      -5.3064      1.00000
      4      -3.4364      1.00000
      5      -0.9995      1.00000
      6       1.6079      1.00000
      7       3.5587     -0.02971
      8       4.5112     -0.00000
      9       5.1330     -0.00000
     10       5.9256     -0.00000
     11       6.9414     -0.00000
     12       7.4354     -0.00000
     13       7.8227     -0.00000
     14       8.1533     -0.00000
     15       8.2577     -0.00000
     16       9.2872      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6003      1.00000
      2      -6.6690      1.00000
      3      -5.3064      1.00000
      4      -3.4364      1.00000
      5      -0.9995      1.00000
      6       1.6079      1.00000
      7       3.5587     -0.02971
      8       4.5112     -0.00000
      9       5.1330     -0.00000
     10       5.9256     -0.00000
     11       6.9414     -0.00000
     12       7.4354     -0.00000
     13       7.8227     -0.00000
     14       8.1533     -0.00000
     15       8.2578     -0.00000
     16       9.5416      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7658      1.00000
      2      -3.8302      1.00000
      3      -2.4688      1.00000
      4      -1.0024      1.00000
      5      -0.7186      1.00000
      6      -0.0691      1.00000
      7       1.2918      1.00000
      8       2.2162      1.00000
      9       3.3076      0.33774
     10       4.4836     -0.00000
     11       5.4150     -0.00000
     12       6.2543     -0.00000
     13       7.1242     -0.00000
     14       7.7430     -0.00000
     15       8.1498     -0.00000
     16       8.5691     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7658      1.00000
      2      -3.8302      1.00000
      3      -2.4688      1.00000
      4      -1.0024      1.00000
      5      -0.7186      1.00000
      6      -0.0691      1.00000
      7       1.2918      1.00000
      8       2.2162      1.00000
      9       3.3076      0.33774
     10       4.4836     -0.00000
     11       5.4150     -0.00000
     12       6.2543     -0.00000
     13       7.1242     -0.00000
     14       7.7430     -0.00000
     15       8.1498     -0.00000
     16       8.5690     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7658      1.00000
      2      -3.8302      1.00000
      3      -2.4688      1.00000
      4      -1.0024      1.00000
      5      -0.7186      1.00000
      6      -0.0691      1.00000
      7       1.2918      1.00000
      8       2.2162      1.00000
      9       3.3076      0.33774
     10       4.4836     -0.00000
     11       5.4150     -0.00000
     12       6.2543     -0.00000
     13       7.1242     -0.00000
     14       7.7430     -0.00000
     15       8.1498     -0.00000
     16       8.5690     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7658      1.00000
      2      -3.8302      1.00000
      3      -2.4688      1.00000
      4      -1.0024      1.00000
      5      -0.7186      1.00000
      6      -0.0691      1.00000
      7       1.2918      1.00000
      8       2.2162      1.00000
      9       3.3076      0.33774
     10       4.4836     -0.00000
     11       5.4150     -0.00000
     12       6.2543     -0.00000
     13       7.1242     -0.00000
     14       7.7430     -0.00000
     15       8.1498     -0.00000
     16       8.5690     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7658      1.00000
      2      -3.8302      1.00000
      3      -2.4688      1.00000
      4      -1.0024      1.00000
      5      -0.7186      1.00000
      6      -0.0691      1.00000
      7       1.2918      1.00000
      8       2.2162      1.00000
      9       3.3076      0.33774
     10       4.4836     -0.00000
     11       5.4150     -0.00000
     12       6.2543     -0.00000
     13       7.1242     -0.00000
     14       7.7430     -0.00000
     15       8.1498     -0.00000
     16       8.5690     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7658      1.00000
      2      -3.8302      1.00000
      3      -2.4688      1.00000
      4      -1.0024      1.00000
      5      -0.7186      1.00000
      6      -0.0691      1.00000
      7       1.2918      1.00000
      8       2.2162      1.00000
      9       3.3076      0.33774
     10       4.4836     -0.00000
     11       5.4150     -0.00000
     12       6.2543     -0.00000
     13       7.1242     -0.00000
     14       7.7430     -0.00000
     15       8.1498     -0.00000
     16       8.5690     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2462      1.00000
      2      -4.3069      1.00000
      3      -2.9382      1.00000
      4      -1.1030      1.00000
      5       1.1229      1.00000
      6       2.0890      1.00000
      7       2.2597      1.00000
      8       2.9839      1.03092
      9       3.4821     -0.03084
     10       4.2428     -0.00000
     11       4.4858     -0.00000
     12       4.8432     -0.00000
     13       6.1992     -0.00000
     14       6.8413     -0.00000
     15       7.2266     -0.00000
     16       8.6847     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2462      1.00000
      2      -4.3069      1.00000
      3      -2.9382      1.00000
      4      -1.1030      1.00000
      5       1.1229      1.00000
      6       2.0890      1.00000
      7       2.2597      1.00000
      8       2.9839      1.03092
      9       3.4821     -0.03084
     10       4.2428     -0.00000
     11       4.4858     -0.00000
     12       4.8432     -0.00000
     13       6.1992     -0.00000
     14       6.8413     -0.00000
     15       7.2266     -0.00000
     16       8.6795     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2462      1.00000
      2      -4.3069      1.00000
      3      -2.9382      1.00000
      4      -1.1030      1.00000
      5       1.1229      1.00000
      6       2.0890      1.00000
      7       2.2597      1.00000
      8       2.9839      1.03092
      9       3.4821     -0.03084
     10       4.2428     -0.00000
     11       4.4858     -0.00000
     12       4.8432     -0.00000
     13       6.1992     -0.00000
     14       6.8413     -0.00000
     15       7.2266     -0.00000
     16       8.6770     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9630      1.00000
      2      -1.9404      1.00000
      3      -1.0520      1.00000
      4      -1.0029      1.00000
      5       0.0853      1.00000
      6       0.4544      1.00000
      7       1.7045      1.00000
      8       1.8908      1.00000
      9       2.5313      1.00000
     10       2.5848      1.00001
     11       4.2080     -0.00000
     12       5.0492     -0.00000
     13       5.2531     -0.00000
     14       6.1371     -0.00000
     15       7.0481     -0.00000
     16       7.3407     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9630      1.00000
      2      -1.9404      1.00000
      3      -1.0520      1.00000
      4      -1.0029      1.00000
      5       0.0853      1.00000
      6       0.4544      1.00000
      7       1.7045      1.00000
      8       1.8908      1.00000
      9       2.5313      1.00000
     10       2.5848      1.00001
     11       4.2080     -0.00000
     12       5.0492     -0.00000
     13       5.2531     -0.00000
     14       6.1371     -0.00000
     15       7.0481     -0.00000
     16       7.3407     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9630      1.00000
      2      -1.9404      1.00000
      3      -1.0520      1.00000
      4      -1.0029      1.00000
      5       0.0853      1.00000
      6       0.4544      1.00000
      7       1.7045      1.00000
      8       1.8908      1.00000
      9       2.5313      1.00000
     10       2.5848      1.00001
     11       4.2080     -0.00000
     12       5.0492     -0.00000
     13       5.2531     -0.00000
     14       6.1371     -0.00000
     15       7.0481     -0.00000
     16       7.3407     -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
  8.066  13.768  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.391 -61.636   0.000  -0.147   0.000  -0.000  -0.013  -0.000
-61.636  32.923  -0.000   0.069  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.077  -0.000  -0.000  -0.322   0.000   0.000
 -0.147   0.069  -0.000   1.758  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.008   0.004   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.004  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     56.2175: real time     56.4117
    FORNL :  cpu time      0.2276: real time      0.2293
    FORCOR:  cpu time      1.2568: real time      1.2598
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.214E-05 0.276E-06 0.182E+03   0.505E-13 0.259E-13 -.181E+03   -.258E-05 -.112E-06 -.118E+01
   0.232E-05 -.508E-05 0.912E+02   0.605E-15 0.339E-14 -.909E+02   -.230E-05 0.574E-05 -.157E+00
   0.411E-06 -.142E-05 -.770E+00   -.144E-12 -.810E-13 0.794E+00   -.778E-06 0.204E-05 -.228E-01
   0.394E-05 -.467E-05 -.930E+02   0.139E-12 0.817E-13 0.925E+02   -.368E-05 0.573E-05 0.497E+00
   0.236E-05 -.127E-05 -.180E+03   -.409E-13 -.265E-13 0.179E+03   -.217E-05 0.164E-05 0.852E+00
 -----------------------------------------------------------------------------------------------
   0.118E-04 -.129E-04 -.103E-01   0.439E-14 0.346E-14 0.000E+00   -.115E-04 0.150E-04 -.106E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.162638
      0.00000      0.00000      2.33311         0.000000      0.000000      0.112816
      1.42873      0.82488      4.65928        -0.000001     -0.000000      0.005644
      2.85746      1.64976      6.98329         0.000001      0.000001      0.019146
      0.00000      0.00000      9.38698         0.000000     -0.000000      0.025033
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003     -0.020998


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82593210 eV

  energy  without entropy=      -13.82624186  energy(sigma->0) =      -13.82603535
 
 d Force = 0.1125118E-04[ 0.652E-05, 0.160E-04]  d Energy = 0.1298667E-04-0.174E-05
 d Force = 0.6570180E-02[ 0.656E-02, 0.658E-02]  d Ewald  = 0.6570180E-02 0.249E-10


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


    POTLOK:  cpu time      1.2570: real time      1.2601


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.495E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7254
 eigenvalue spectrum of G is  0.7254


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


    WAVPRE:  cpu time      0.0039: real time      0.0753
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0323: real time      0.0324
    POTLOK:  cpu time      1.2561: real time      1.2591
    EDDIAG:  cpu time     78.1087: real time     78.4029
    CHARGE:  cpu time      0.0963: real time      0.0968
 writing wavefunctions
     LOOP+:  cpu time   1010.7960: real time   1014.8158


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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7980: real time      0.7996
    TRIAL :  cpu time     77.8976: real time     78.1814
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.2530: real time     79.7938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6664267E-03  (-0.2597676E-02)
 number of electron      15.0000000 magnetization      -0.0008503
 augmentation part       -0.0004515 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.95815320
  -exchange      EXHF   =        33.24315849
  -V(xc)+E(xc)   XCENC  =       -83.55515980
  PAW double counting   =    100133.16038850  -100032.19839755
  entropy T*S    EENTRO =         0.00027034
  eigenvalues    EBANDS =       -35.10711781
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82526027 eV

  energy without entropy =      -13.82553061  energy(sigma->0) =      -13.82535038
  exchange ACFDT corr.  =        -0.00611993  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.8000: real time      0.8016
    TRIAL :  cpu time     77.8413: real time     78.1251
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.1994: real time     79.4867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476542E-03  (-0.8769369E-03)
 number of electron      15.0000000 magnetization      -0.0008575
 augmentation part       -0.0004521 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.85774564
  -exchange      EXHF   =        33.24287929
  -V(xc)+E(xc)   XCENC  =       -83.55528738
  PAW double counting   =    100134.04596005  -100033.08399348
  entropy T*S    EENTRO =         0.00026062
  eigenvalues    EBANDS =       -35.20724070
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82540792 eV

  energy without entropy =      -13.82566854  energy(sigma->0) =      -13.82549480
  exchange ACFDT corr.  =        -0.00611332  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time     78.0371: real time     78.3237
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.3935: real time     79.6836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5290467E-03  (-0.1852576E-03)
 number of electron      15.0000000 magnetization      -0.0008661
 augmentation part       -0.0004527 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.82566511
  -exchange      EXHF   =        33.24258816
  -V(xc)+E(xc)   XCENC  =       -83.55538386
  PAW double counting   =    100131.50532042  -100030.54331598
  entropy T*S    EENTRO =         0.00025865
  eigenvalues    EBANDS =       -35.23949082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82593697 eV

  energy without entropy =      -13.82619562  energy(sigma->0) =      -13.82602319
  exchange ACFDT corr.  =        -0.00612628  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     78.2122: real time     78.4986
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.5693: real time     79.8592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1666413E-03  (-0.4699392E-03)
 number of electron      15.0000000 magnetization      -0.0008759
 augmentation part       -0.0004541 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.84984746
  -exchange      EXHF   =        33.24249920
  -V(xc)+E(xc)   XCENC  =       -83.55540622
  PAW double counting   =    100130.01626207  -100029.05425965
  entropy T*S    EENTRO =         0.00026403
  eigenvalues    EBANDS =       -35.21502651
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82577033 eV

  energy without entropy =      -13.82603435  energy(sigma->0) =      -13.82585834
  exchange ACFDT corr.  =        -0.00613108  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7998: real time      0.8014
    TRIAL :  cpu time     77.9444: real time     78.2291
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.3018: real time     79.5900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889525E-03  ( 0.1758037E-04)
 number of electron      15.0000000 magnetization      -0.0008860
 augmentation part       -0.0004546 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.86563614
  -exchange      EXHF   =        33.24255767
  -V(xc)+E(xc)   XCENC  =       -83.55539390
  PAW double counting   =    100131.10779366  -100030.14580423
  entropy T*S    EENTRO =         0.00026287
  eigenvalues    EBANDS =       -35.19948996
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82595928 eV

  energy without entropy =      -13.82622215  energy(sigma->0) =      -13.82604690
  exchange ACFDT corr.  =        -0.00612243  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time     77.8591: real time     78.1429
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.2159: real time     79.5032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2965918E-04  (-0.1244680E-03)
 number of electron      15.0000000 magnetization      -0.0008965
 augmentation part       -0.0004542 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.86509519
  -exchange      EXHF   =        33.24258526
  -V(xc)+E(xc)   XCENC  =       -83.55538558
  PAW double counting   =    100132.05306344  -100031.09108509
  entropy T*S    EENTRO =         0.00025745
  eigenvalues    EBANDS =       -35.20002491
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82592962 eV

  energy without entropy =      -13.82618707  energy(sigma->0) =      -13.82601544
  exchange ACFDT corr.  =        -0.00612269  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7978: real time      0.7994
    TRIAL :  cpu time     78.2005: real time     78.4847
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.5560: real time     79.8436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2526222E-04  (-0.1440449E-04)
 number of electron      15.0000000 magnetization      -0.0009072
 augmentation part       -0.0004537 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.85948823
  -exchange      EXHF   =        33.24257416
  -V(xc)+E(xc)   XCENC  =       -83.55538381
  PAW double counting   =    100132.66173870  -100031.69975223
  entropy T*S    EENTRO =         0.00025594
  eigenvalues    EBANDS =       -35.20565052
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82595488 eV

  energy without entropy =      -13.82621083  energy(sigma->0) =      -13.82604020
  exchange ACFDT corr.  =        -0.00612962  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time     77.9608: real time     78.2443
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0969: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.3172: real time     79.6042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1079534E-04  (-0.1698297E-04)
 number of electron      15.0000000 magnetization      -0.0009181
 augmentation part       -0.0004530 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.85569231
  -exchange      EXHF   =        33.24258704
  -V(xc)+E(xc)   XCENC  =       -83.55537932
  PAW double counting   =    100134.18315866  -100033.22117472
  entropy T*S    EENTRO =         0.00025658
  eigenvalues    EBANDS =       -35.20947058
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82596568 eV

  energy without entropy =      -13.82622226  energy(sigma->0) =      -13.82605121
  exchange ACFDT corr.  =        -0.00613068  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7979: real time      0.7995
    TRIAL :  cpu time     77.7073: real time     77.9890
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0969: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time     79.0619: real time     79.3471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3176004E-05  (-0.1398023E-04)
 number of electron      15.0000000 magnetization      -0.0009291
 augmentation part       -0.0004521 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.85871325
  -exchange      EXHF   =        33.24261083
  -V(xc)+E(xc)   XCENC  =       -83.55537216
  PAW double counting   =    100135.86006540  -100034.89807760
  entropy T*S    EENTRO =         0.00025585
  eigenvalues    EBANDS =       -35.20648189
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82596250 eV

  energy without entropy =      -13.82621835  energy(sigma->0) =      -13.82604779
  exchange ACFDT corr.  =        -0.00612916  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time     78.0853: real time     78.3770
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.1045: real time     78.4136
    CHARGE:  cpu time      0.0968: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time    157.5436: real time    158.1479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7025142E-05  (-0.9890943E-07)
 number of electron      15.0000000 magnetization      -0.0009402
 augmentation part       -0.0004513 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.00836535
  -Hartree energ DENC   =      -695.86377444
  -exchange      EXHF   =        33.24260189
  -V(xc)+E(xc)   XCENC  =       -83.55536903
  PAW double counting   =    100137.06796426  -100036.10597396
  entropy T*S    EENTRO =         0.00025471
  eigenvalues    EBANDS =       -35.20143505
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82596953 eV

  energy without entropy =      -13.82622424  energy(sigma->0) =      -13.82605443
  exchange ACFDT corr.  =        -0.00613023  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9978


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8870       2 -69.7690       3 -69.8489       4 -69.7730       5 -69.9173
 
 
 
 E-fermi :   3.2687     XC(G=0):  -5.1242     alpha+bet : -8.9779

 Fermi energy:         3.2686744439

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8875      1.00000
      2      -9.9675      1.00000
      3      -8.6242      1.00000
      4      -6.7663      1.00000
      5      -4.3528      1.00000
      6      -1.6011      1.00000
      7       1.5942      1.00000
      8       4.6027     -0.00000
      9       5.4129     -0.00000
     10       7.9234     -0.00000
     11       7.9796     -0.00000
     12      11.8902      0.00000
     13      12.1728      0.00000
     14      16.0722      0.00000
     15      16.1259      0.00000
     16      16.1891      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4181      1.00000
      2      -9.4969      1.00000
      3      -8.1509      1.00000
      4      -6.2899      1.00000
      5      -3.8673      1.00000
      6      -1.1288      1.00000
      7       2.0719      1.00000
      8       5.0110     -0.00000
      9       5.8043     -0.00000
     10       8.2934     -0.00000
     11       8.3440     -0.00000
     12      11.3514      0.00000
     13      11.8505      0.00000
     14      12.2932      0.00000
     15      12.6743      0.00000
     16      13.1884      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4181      1.00000
      2      -9.4969      1.00000
      3      -8.1509      1.00000
      4      -6.2899      1.00000
      5      -3.8673      1.00000
      6      -1.1288      1.00000
      7       2.0719      1.00000
      8       5.0110     -0.00000
      9       5.8043     -0.00000
     10       8.2934     -0.00000
     11       8.3440     -0.00000
     12      11.3514      0.00000
     13      11.8505      0.00000
     14      12.2932      0.00000
     15      12.6743      0.00000
     16      13.1891      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4181      1.00000
      2      -9.4969      1.00000
      3      -8.1509      1.00000
      4      -6.2899      1.00000
      5      -3.8673      1.00000
      6      -1.1288      1.00000
      7       2.0719      1.00000
      8       5.0110     -0.00000
      9       5.8043     -0.00000
     10       8.2934     -0.00000
     11       8.3440     -0.00000
     12      11.3514      0.00000
     13      11.8505      0.00000
     14      12.2932      0.00000
     15      12.6742      0.00000
     16      13.1881      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0087      1.00000
      2      -8.0834      1.00000
      3      -6.7291      1.00000
      4      -4.8603      1.00000
      5      -2.4189      1.00000
      6       0.2753      1.00000
      7       3.4000      0.05609
      8       5.6580     -0.00000
      9       6.5431     -0.00000
     10       6.8909     -0.00000
     11       7.0533     -0.00000
     12       8.0705     -0.00000
     13       9.4002      0.00000
     14       9.5738      0.00000
     15       9.8010      0.00000
     16      11.5902      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0087      1.00000
      2      -8.0834      1.00000
      3      -6.7291      1.00000
      4      -4.8603      1.00000
      5      -2.4189      1.00000
      6       0.2753      1.00000
      7       3.4000      0.05609
      8       5.6580     -0.00000
      9       6.5431     -0.00000
     10       6.8909     -0.00000
     11       7.0533     -0.00000
     12       8.0705     -0.00000
     13       9.4002      0.00000
     14       9.5738      0.00000
     15       9.8010      0.00000
     16      11.5825      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0087      1.00000
      2      -8.0834      1.00000
      3      -6.7291      1.00000
      4      -4.8603      1.00000
      5      -2.4189      1.00000
      6       0.2753      1.00000
      7       3.4000      0.05609
      8       5.6580     -0.00000
      9       6.5431     -0.00000
     10       6.8909     -0.00000
     11       7.0533     -0.00000
     12       8.0705     -0.00000
     13       9.4002      0.00000
     14       9.5738      0.00000
     15       9.8010      0.00000
     16      11.5785      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6517      1.00000
      2      -5.7199      1.00000
      3      -4.3538      1.00000
      4      -2.4907      1.00000
      5      -0.1527      1.00000
      6       0.8813      1.00000
      7       1.8612      1.00000
      8       2.8377      1.00469
      9       3.3891      0.07943
     10       5.0667     -0.00000
     11       5.7944     -0.00000
     12       7.3038     -0.00000
     13       8.3218     -0.00000
     14       8.9459      0.00000
     15       9.5771      0.00000
     16      10.6185      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6517      1.00000
      2      -5.7199      1.00000
      3      -4.3538      1.00000
      4      -2.4907      1.00000
      5      -0.1527      1.00000
      6       0.8813      1.00000
      7       1.8612      1.00000
      8       2.8377      1.00469
      9       3.3891      0.07943
     10       5.0667     -0.00000
     11       5.7944     -0.00000
     12       7.3038     -0.00000
     13       8.3218     -0.00000
     14       8.9459      0.00000
     15       9.5771      0.00000
     16      10.6667      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6517      1.00000
      2      -5.7199      1.00000
      3      -4.3538      1.00000
      4      -2.4907      1.00000
      5      -0.1527      1.00000
      6       0.8813      1.00000
      7       1.8612      1.00000
      8       2.8377      1.00469
      9       3.3891      0.07943
     10       5.0667     -0.00000
     11       5.7944     -0.00000
     12       7.3038     -0.00000
     13       8.3218     -0.00000
     14       8.9459      0.00000
     15       9.5771      0.00000
     16      10.6072      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3215      1.00000
      3      -2.4163      1.00000
      4      -2.4126      1.00000
      5      -1.2846      1.00000
      6      -0.8992      1.00000
      7       0.6424      1.00000
      8       1.3756      1.00000
      9       3.3677      0.13290
     10       3.5233     -0.03513
     11       5.6646     -0.00000
     12       6.0111     -0.00000
     13       8.3871     -0.00000
     14       8.8475      0.00000
     15      10.2240      0.00000
     16      10.5196      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3215      1.00000
      3      -2.4163      1.00000
      4      -2.4126      1.00000
      5      -1.2846      1.00000
      6      -0.8992      1.00000
      7       0.6424      1.00000
      8       1.3756      1.00000
      9       3.3677      0.13290
     10       3.5233     -0.03513
     11       5.6646     -0.00000
     12       6.0111     -0.00000
     13       8.3871     -0.00000
     14       8.8475      0.00000
     15      10.2228      0.00000
     16      10.5176      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3215      1.00000
      3      -2.4163      1.00000
      4      -2.4126      1.00000
      5      -1.2846      1.00000
      6      -0.8992      1.00000
      7       0.6424      1.00000
      8       1.3756      1.00000
      9       3.3677      0.13290
     10       3.5233     -0.03513
     11       5.6646     -0.00000
     12       6.0111     -0.00000
     13       8.3871     -0.00000
     14       8.8475      0.00000
     15      10.2812      0.00000
     16      10.5210      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4790      1.00000
      2      -8.5550      1.00000
      3      -7.2035      1.00000
      4      -5.3371      1.00000
      5      -2.9001      1.00000
      6      -0.1881      1.00000
      7       2.9892      1.03188
      8       5.7739     -0.00000
      9       6.5685     -0.00000
     10       8.5613     -0.00000
     11       8.6801     -0.00000
     12       9.3306      0.00000
     13       9.4698      0.00000
     14       9.7145      0.00000
     15       9.9145      0.00000
     16      10.6280      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4790      1.00000
      2      -8.5550      1.00000
      3      -7.2035      1.00000
      4      -5.3371      1.00000
      5      -2.9001      1.00000
      6      -0.1881      1.00000
      7       2.9892      1.03188
      8       5.7739     -0.00000
      9       6.5685     -0.00000
     10       8.5613     -0.00000
     11       8.6801     -0.00000
     12       9.3306      0.00000
     13       9.4698      0.00000
     14       9.7145      0.00000
     15       9.9145      0.00000
     16      10.6304      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4790      1.00000
      2      -8.5550      1.00000
      3      -7.2035      1.00000
      4      -5.3371      1.00000
      5      -2.9001      1.00000
      6      -0.1881      1.00000
      7       2.9892      1.03188
      8       5.7739     -0.00000
      9       6.5685     -0.00000
     10       8.5613     -0.00000
     11       8.6801     -0.00000
     12       9.3306      0.00000
     13       9.4698      0.00000
     14       9.7145      0.00000
     15       9.9145      0.00000
     16      10.6280      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6677      1.00000
      3      -5.3054      1.00000
      4      -3.4351      1.00000
      5      -0.9994      1.00000
      6       1.6085      1.00000
      7       3.5605     -0.02948
      8       4.5121     -0.00000
      9       5.1332     -0.00000
     10       5.9268     -0.00000
     11       6.9426     -0.00000
     12       7.4367     -0.00000
     13       7.8231     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.2870      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6677      1.00000
      3      -5.3054      1.00000
      4      -3.4351      1.00000
      5      -0.9994      1.00000
      6       1.6085      1.00000
      7       3.5605     -0.02948
      8       4.5121     -0.00000
      9       5.1332     -0.00000
     10       5.9268     -0.00000
     11       6.9426     -0.00000
     12       7.4367     -0.00000
     13       7.8231     -0.00000
     14       8.1536     -0.00000
     15       8.2579     -0.00000
     16       9.2870      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6677      1.00000
      3      -5.3054      1.00000
      4      -3.4351      1.00000
      5      -0.9994      1.00000
      6       1.6085      1.00000
      7       3.5605     -0.02948
      8       4.5121     -0.00000
      9       5.1332     -0.00000
     10       5.9268     -0.00000
     11       6.9426     -0.00000
     12       7.4367     -0.00000
     13       7.8231     -0.00000
     14       8.1536     -0.00000
     15       8.2579     -0.00000
     16       9.2870      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6677      1.00000
      3      -5.3054      1.00000
      4      -3.4351      1.00000
      5      -0.9994      1.00000
      6       1.6085      1.00000
      7       3.5605     -0.02948
      8       4.5121     -0.00000
      9       5.1332     -0.00000
     10       5.9268     -0.00000
     11       6.9426     -0.00000
     12       7.4367     -0.00000
     13       7.8231     -0.00000
     14       8.1537     -0.00000
     15       8.2579     -0.00000
     16       9.9279      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6677      1.00000
      3      -5.3054      1.00000
      4      -3.4351      1.00000
      5      -0.9994      1.00000
      6       1.6085      1.00000
      7       3.5605     -0.02948
      8       4.5121     -0.00000
      9       5.1332     -0.00000
     10       5.9268     -0.00000
     11       6.9426     -0.00000
     12       7.4367     -0.00000
     13       7.8231     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.2871      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6677      1.00000
      3      -5.3054      1.00000
      4      -3.4351      1.00000
      5      -0.9994      1.00000
      6       1.6085      1.00000
      7       3.5605     -0.02948
      8       4.5121     -0.00000
      9       5.1332     -0.00000
     10       5.9268     -0.00000
     11       6.9426     -0.00000
     12       7.4367     -0.00000
     13       7.8231     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.2872      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7635      1.00000
      2      -3.8288      1.00000
      3      -2.4677      1.00000
      4      -1.0002      1.00000
      5      -0.7170      1.00000
      6      -0.0678      1.00000
      7       1.2926      1.00000
      8       2.2165      1.00000
      9       3.3092      0.33312
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2557     -0.00000
     13       7.1248     -0.00000
     14       7.7430     -0.00000
     15       8.1502     -0.00000
     16       8.5700     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7635      1.00000
      2      -3.8288      1.00000
      3      -2.4677      1.00000
      4      -1.0002      1.00000
      5      -0.7170      1.00000
      6      -0.0678      1.00000
      7       1.2926      1.00000
      8       2.2165      1.00000
      9       3.3092      0.33313
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2557     -0.00000
     13       7.1248     -0.00000
     14       7.7430     -0.00000
     15       8.1502     -0.00000
     16       8.5700     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7635      1.00000
      2      -3.8288      1.00000
      3      -2.4677      1.00000
      4      -1.0002      1.00000
      5      -0.7170      1.00000
      6      -0.0678      1.00000
      7       1.2926      1.00000
      8       2.2165      1.00000
      9       3.3092      0.33312
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2557     -0.00000
     13       7.1248     -0.00000
     14       7.7430     -0.00000
     15       8.1502     -0.00000
     16       8.5700     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7635      1.00000
      2      -3.8288      1.00000
      3      -2.4677      1.00000
      4      -1.0002      1.00000
      5      -0.7170      1.00000
      6      -0.0678      1.00000
      7       1.2926      1.00000
      8       2.2165      1.00000
      9       3.3092      0.33312
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2557     -0.00000
     13       7.1248     -0.00000
     14       7.7430     -0.00000
     15       8.1502     -0.00000
     16       8.5700     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7635      1.00000
      2      -3.8288      1.00000
      3      -2.4677      1.00000
      4      -1.0002      1.00000
      5      -0.7170      1.00000
      6      -0.0678      1.00000
      7       1.2926      1.00000
      8       2.2165      1.00000
      9       3.3092      0.33312
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2557     -0.00000
     13       7.1248     -0.00000
     14       7.7430     -0.00000
     15       8.1502     -0.00000
     16       8.5700     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7635      1.00000
      2      -3.8288      1.00000
      3      -2.4677      1.00000
      4      -1.0002      1.00000
      5      -0.7170      1.00000
      6      -0.0678      1.00000
      7       1.2926      1.00000
      8       2.2165      1.00000
      9       3.3092      0.33313
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2557     -0.00000
     13       7.1248     -0.00000
     14       7.7430     -0.00000
     15       8.1502     -0.00000
     16       8.5700     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2439      1.00000
      2      -4.3055      1.00000
      3      -2.9371      1.00000
      4      -1.1016      1.00000
      5       1.1234      1.00000
      6       2.0912      1.00000
      7       2.2617      1.00000
      8       2.9852      1.03108
      9       3.4830     -0.03103
     10       4.2435     -0.00000
     11       4.4869     -0.00000
     12       4.8442     -0.00000
     13       6.2004     -0.00000
     14       6.8425     -0.00000
     15       7.2261     -0.00000
     16       8.6882     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2439      1.00000
      2      -4.3055      1.00000
      3      -2.9371      1.00000
      4      -1.1016      1.00000
      5       1.1234      1.00000
      6       2.0912      1.00000
      7       2.2617      1.00000
      8       2.9852      1.03108
      9       3.4830     -0.03103
     10       4.2435     -0.00000
     11       4.4869     -0.00000
     12       4.8442     -0.00000
     13       6.2004     -0.00000
     14       6.8425     -0.00000
     15       7.2261     -0.00000
     16       8.7157     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2439      1.00000
      2      -4.3055      1.00000
      3      -2.9371      1.00000
      4      -1.1016      1.00000
      5       1.1234      1.00000
      6       2.0912      1.00000
      7       2.2617      1.00000
      8       2.9852      1.03108
      9       3.4830     -0.03103
     10       4.2435     -0.00000
     11       4.4869     -0.00000
     12       4.8442     -0.00000
     13       6.2004     -0.00000
     14       6.8425     -0.00000
     15       7.2261     -0.00000
     16       8.6863     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9381      1.00000
      3      -1.0505      1.00000
      4      -1.0017      1.00000
      5       0.0865      1.00000
      6       0.4555      1.00000
      7       1.7067      1.00000
      8       1.8923      1.00000
      9       2.5328      1.00000
     10       2.5858      1.00001
     11       4.2087     -0.00000
     12       5.0494     -0.00000
     13       5.2534     -0.00000
     14       6.1384     -0.00000
     15       7.0486     -0.00000
     16       7.3411     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9381      1.00000
      3      -1.0505      1.00000
      4      -1.0017      1.00000
      5       0.0865      1.00000
      6       0.4555      1.00000
      7       1.7067      1.00000
      8       1.8923      1.00000
      9       2.5328      1.00000
     10       2.5858      1.00001
     11       4.2087     -0.00000
     12       5.0494     -0.00000
     13       5.2534     -0.00000
     14       6.1384     -0.00000
     15       7.0486     -0.00000
     16       7.3411     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9381      1.00000
      3      -1.0505      1.00000
      4      -1.0017      1.00000
      5       0.0865      1.00000
      6       0.4555      1.00000
      7       1.7067      1.00000
      8       1.8923      1.00000
      9       2.5328      1.00000
     10       2.5858      1.00001
     11       4.2087     -0.00000
     12       5.0494     -0.00000
     13       5.2534     -0.00000
     14       6.1384     -0.00000
     15       7.0486     -0.00000
     16       7.3411     -0.00000
 Fermi energy:         3.2686744439

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8879      1.00000
      2      -9.9679      1.00000
      3      -8.6245      1.00000
      4      -6.7670      1.00000
      5      -4.3531      1.00000
      6      -1.6014      1.00000
      7       1.5939      1.00000
      8       4.6025     -0.00000
      9       5.4128     -0.00000
     10       7.9233     -0.00000
     11       7.9794     -0.00000
     12      11.8901      0.00000
     13      12.1726      0.00000
     14      16.0724      0.00000
     15      16.1617      0.00000
     16      16.3481      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4185      1.00000
      2      -9.4972      1.00000
      3      -8.1512      1.00000
      4      -6.2905      1.00000
      5      -3.8677      1.00000
      6      -1.1291      1.00000
      7       2.0716      1.00000
      8       5.0108     -0.00000
      9       5.8042     -0.00000
     10       8.2933     -0.00000
     11       8.3438     -0.00000
     12      11.3512      0.00000
     13      11.8503      0.00000
     14      12.2930      0.00000
     15      12.6741      0.00000
     16      13.1957      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4185      1.00000
      2      -9.4972      1.00000
      3      -8.1512      1.00000
      4      -6.2905      1.00000
      5      -3.8677      1.00000
      6      -1.1291      1.00000
      7       2.0716      1.00000
      8       5.0108     -0.00000
      9       5.8042     -0.00000
     10       8.2933     -0.00000
     11       8.3438     -0.00000
     12      11.3512      0.00000
     13      11.8503      0.00000
     14      12.2930      0.00000
     15      12.6742      0.00000
     16      13.1923      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4185      1.00000
      2      -9.4972      1.00000
      3      -8.1512      1.00000
      4      -6.2905      1.00000
      5      -3.8677      1.00000
      6      -1.1291      1.00000
      7       2.0716      1.00000
      8       5.0108     -0.00000
      9       5.8042     -0.00000
     10       8.2933     -0.00000
     11       8.3438     -0.00000
     12      11.3512      0.00000
     13      11.8503      0.00000
     14      12.2930      0.00000
     15      12.6740      0.00000
     16      13.1872      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0091      1.00000
      2      -8.0838      1.00000
      3      -6.7294      1.00000
      4      -4.8610      1.00000
      5      -2.4193      1.00000
      6       0.2749      1.00000
      7       3.3997      0.05668
      8       5.6577     -0.00000
      9       6.5429     -0.00000
     10       6.8906     -0.00000
     11       7.0532     -0.00000
     12       8.0701     -0.00000
     13       9.4000      0.00000
     14       9.5735      0.00000
     15       9.8006      0.00000
     16      11.5889      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0091      1.00000
      2      -8.0838      1.00000
      3      -6.7294      1.00000
      4      -4.8610      1.00000
      5      -2.4193      1.00000
      6       0.2749      1.00000
      7       3.3997      0.05668
      8       5.6577     -0.00000
      9       6.5429     -0.00000
     10       6.8906     -0.00000
     11       7.0532     -0.00000
     12       8.0701     -0.00000
     13       9.4000      0.00000
     14       9.5735      0.00000
     15       9.8006      0.00000
     16      11.5778      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0091      1.00000
      2      -8.0838      1.00000
      3      -6.7294      1.00000
      4      -4.8610      1.00000
      5      -2.4193      1.00000
      6       0.2749      1.00000
      7       3.3997      0.05668
      8       5.6577     -0.00000
      9       6.5429     -0.00000
     10       6.8906     -0.00000
     11       7.0532     -0.00000
     12       8.0701     -0.00000
     13       9.4000      0.00000
     14       9.5735      0.00000
     15       9.8006      0.00000
     16      11.7147      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6521      1.00000
      2      -5.7203      1.00000
      3      -4.3543      1.00000
      4      -2.4915      1.00000
      5      -0.1532      1.00000
      6       0.8810      1.00000
      7       1.8609      1.00000
      8       2.8374      1.00467
      9       3.3885      0.08068
     10       5.0658     -0.00000
     11       5.7941     -0.00000
     12       7.3033     -0.00000
     13       8.3216     -0.00000
     14       8.9459      0.00000
     15       9.5767      0.00000
     16      10.6089      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6521      1.00000
      2      -5.7203      1.00000
      3      -4.3543      1.00000
      4      -2.4915      1.00000
      5      -0.1532      1.00000
      6       0.8810      1.00000
      7       1.8609      1.00000
      8       2.8374      1.00467
      9       3.3885      0.08068
     10       5.0658     -0.00000
     11       5.7941     -0.00000
     12       7.3033     -0.00000
     13       8.3216     -0.00000
     14       8.9459      0.00000
     15       9.5767      0.00000
     16      10.6792      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6521      1.00000
      2      -5.7203      1.00000
      3      -4.3543      1.00000
      4      -2.4915      1.00000
      5      -0.1532      1.00000
      6       0.8810      1.00000
      7       1.8609      1.00000
      8       2.8374      1.00467
      9       3.3885      0.08068
     10       5.0658     -0.00000
     11       5.7941     -0.00000
     12       7.3033     -0.00000
     13       8.3216     -0.00000
     14       8.9459      0.00000
     15       9.5767      0.00000
     16      10.6073      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3462      1.00000
      2      -3.3219      1.00000
      3      -2.4167      1.00000
      4      -2.4130      1.00000
      5      -1.2851      1.00000
      6      -0.8997      1.00000
      7       0.6416      1.00000
      8       1.3745      1.00000
      9       3.3669      0.13496
     10       3.5230     -0.03515
     11       5.6641     -0.00000
     12       6.0109     -0.00000
     13       8.3867     -0.00000
     14       8.8473      0.00000
     15      10.2347      0.00000
     16      10.5182      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3462      1.00000
      2      -3.3219      1.00000
      3      -2.4167      1.00000
      4      -2.4130      1.00000
      5      -1.2851      1.00000
      6      -0.8997      1.00000
      7       0.6416      1.00000
      8       1.3745      1.00000
      9       3.3669      0.13496
     10       3.5230     -0.03515
     11       5.6641     -0.00000
     12       6.0109     -0.00000
     13       8.3867     -0.00000
     14       8.8473      0.00000
     15      10.2231      0.00000
     16      10.5187      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3462      1.00000
      2      -3.3219      1.00000
      3      -2.4167      1.00000
      4      -2.4130      1.00000
      5      -1.2851      1.00000
      6      -0.8997      1.00000
      7       0.6416      1.00000
      8       1.3745      1.00000
      9       3.3669      0.13496
     10       3.5230     -0.03515
     11       5.6641     -0.00000
     12       6.0109     -0.00000
     13       8.3867     -0.00000
     14       8.8473      0.00000
     15      10.4046      0.00000
     16      10.5540      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4794      1.00000
      2      -8.5554      1.00000
      3      -7.2039      1.00000
      4      -5.3378      1.00000
      5      -2.9005      1.00000
      6      -0.1884      1.00000
      7       2.9889      1.03182
      8       5.7736     -0.00000
      9       6.5685     -0.00000
     10       8.5611     -0.00000
     11       8.6799     -0.00000
     12       9.3304      0.00000
     13       9.4695      0.00000
     14       9.7142      0.00000
     15       9.9143      0.00000
     16      10.6278      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4794      1.00000
      2      -8.5554      1.00000
      3      -7.2039      1.00000
      4      -5.3378      1.00000
      5      -2.9005      1.00000
      6      -0.1884      1.00000
      7       2.9889      1.03182
      8       5.7736     -0.00000
      9       6.5685     -0.00000
     10       8.5611     -0.00000
     11       8.6799     -0.00000
     12       9.3304      0.00000
     13       9.4695      0.00000
     14       9.7142      0.00000
     15       9.9144      0.00000
     16      10.6495      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4794      1.00000
      2      -8.5554      1.00000
      3      -7.2039      1.00000
      4      -5.3378      1.00000
      5      -2.9005      1.00000
      6      -0.1884      1.00000
      7       2.9889      1.03182
      8       5.7736     -0.00000
      9       6.5685     -0.00000
     10       8.5611     -0.00000
     11       8.6799     -0.00000
     12       9.3304      0.00000
     13       9.4695      0.00000
     14       9.7142      0.00000
     15       9.9143      0.00000
     16      10.6318      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -6.6681      1.00000
      3      -5.3058      1.00000
      4      -3.4359      1.00000
      5      -0.9999      1.00000
      6       1.6082      1.00000
      7       3.5602     -0.02954
      8       4.5118     -0.00000
      9       5.1328     -0.00000
     10       5.9263     -0.00000
     11       6.9423     -0.00000
     12       7.4360     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2576     -0.00000
     16       9.3185      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -6.6681      1.00000
      3      -5.3058      1.00000
      4      -3.4359      1.00000
      5      -0.9999      1.00000
      6       1.6082      1.00000
      7       3.5602     -0.02954
      8       4.5118     -0.00000
      9       5.1328     -0.00000
     10       5.9263     -0.00000
     11       6.9423     -0.00000
     12       7.4360     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2576     -0.00000
     16       9.2868      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -6.6681      1.00000
      3      -5.3058      1.00000
      4      -3.4359      1.00000
      5      -0.9999      1.00000
      6       1.6082      1.00000
      7       3.5602     -0.02954
      8       4.5118     -0.00000
      9       5.1328     -0.00000
     10       5.9263     -0.00000
     11       6.9423     -0.00000
     12       7.4360     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2577     -0.00000
     16       9.4410      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -6.6681      1.00000
      3      -5.3058      1.00000
      4      -3.4359      1.00000
      5      -0.9999      1.00000
      6       1.6082      1.00000
      7       3.5602     -0.02954
      8       4.5118     -0.00000
      9       5.1328     -0.00000
     10       5.9263     -0.00000
     11       6.9423     -0.00000
     12       7.4360     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2576     -0.00000
     16       9.2872      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -6.6681      1.00000
      3      -5.3058      1.00000
      4      -3.4359      1.00000
      5      -0.9999      1.00000
      6       1.6082      1.00000
      7       3.5602     -0.02954
      8       4.5118     -0.00000
      9       5.1328     -0.00000
     10       5.9263     -0.00000
     11       6.9423     -0.00000
     12       7.4360     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2576     -0.00000
     16       9.2872      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -6.6681      1.00000
      3      -5.3058      1.00000
      4      -3.4359      1.00000
      5      -0.9999      1.00000
      6       1.6082      1.00000
      7       3.5602     -0.02954
      8       4.5118     -0.00000
      9       5.1328     -0.00000
     10       5.9263     -0.00000
     11       6.9423     -0.00000
     12       7.4360     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2577     -0.00000
     16       9.4295      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7638      1.00000
      2      -3.8292      1.00000
      3      -2.4681      1.00000
      4      -1.0006      1.00000
      5      -0.7178      1.00000
      6      -0.0682      1.00000
      7       1.2922      1.00000
      8       2.2160      1.00000
      9       3.3082      0.33679
     10       4.4838     -0.00000
     11       5.4151     -0.00000
     12       6.2555     -0.00000
     13       7.1246     -0.00000
     14       7.7427     -0.00000
     15       8.1498     -0.00000
     16       8.5696     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7638      1.00000
      2      -3.8292      1.00000
      3      -2.4681      1.00000
      4      -1.0006      1.00000
      5      -0.7178      1.00000
      6      -0.0682      1.00000
      7       1.2922      1.00000
      8       2.2160      1.00000
      9       3.3082      0.33680
     10       4.4838     -0.00000
     11       5.4151     -0.00000
     12       6.2555     -0.00000
     13       7.1246     -0.00000
     14       7.7427     -0.00000
     15       8.1498     -0.00000
     16       8.5696     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7638      1.00000
      2      -3.8292      1.00000
      3      -2.4681      1.00000
      4      -1.0006      1.00000
      5      -0.7178      1.00000
      6      -0.0682      1.00000
      7       1.2922      1.00000
      8       2.2160      1.00000
      9       3.3082      0.33680
     10       4.4838     -0.00000
     11       5.4151     -0.00000
     12       6.2555     -0.00000
     13       7.1246     -0.00000
     14       7.7427     -0.00000
     15       8.1498     -0.00000
     16       8.5696     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7638      1.00000
      2      -3.8292      1.00000
      3      -2.4681      1.00000
      4      -1.0006      1.00000
      5      -0.7178      1.00000
      6      -0.0682      1.00000
      7       1.2922      1.00000
      8       2.2160      1.00000
      9       3.3082      0.33679
     10       4.4838     -0.00000
     11       5.4151     -0.00000
     12       6.2555     -0.00000
     13       7.1246     -0.00000
     14       7.7427     -0.00000
     15       8.1498     -0.00000
     16       8.5696     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7638      1.00000
      2      -3.8292      1.00000
      3      -2.4681      1.00000
      4      -1.0006      1.00000
      5      -0.7178      1.00000
      6      -0.0682      1.00000
      7       1.2922      1.00000
      8       2.2160      1.00000
      9       3.3082      0.33680
     10       4.4838     -0.00000
     11       5.4151     -0.00000
     12       6.2555     -0.00000
     13       7.1246     -0.00000
     14       7.7427     -0.00000
     15       8.1498     -0.00000
     16       8.5696     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7638      1.00000
      2      -3.8292      1.00000
      3      -2.4681      1.00000
      4      -1.0006      1.00000
      5      -0.7178      1.00000
      6      -0.0682      1.00000
      7       1.2922      1.00000
      8       2.2160      1.00000
      9       3.3082      0.33680
     10       4.4838     -0.00000
     11       5.4151     -0.00000
     12       6.2555     -0.00000
     13       7.1246     -0.00000
     14       7.7427     -0.00000
     15       8.1498     -0.00000
     16       8.5696     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2442      1.00000
      2      -4.3059      1.00000
      3      -2.9376      1.00000
      4      -1.1024      1.00000
      5       1.1229      1.00000
      6       2.0909      1.00000
      7       2.2614      1.00000
      8       2.9849      1.03102
      9       3.4827     -0.03094
     10       4.2432     -0.00000
     11       4.4863     -0.00000
     12       4.8437     -0.00000
     13       6.1997     -0.00000
     14       6.8418     -0.00000
     15       7.2258     -0.00000
     16       8.6830     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2442      1.00000
      2      -4.3059      1.00000
      3      -2.9376      1.00000
      4      -1.1024      1.00000
      5       1.1229      1.00000
      6       2.0909      1.00000
      7       2.2614      1.00000
      8       2.9849      1.03103
      9       3.4827     -0.03094
     10       4.2432     -0.00000
     11       4.4863     -0.00000
     12       4.8437     -0.00000
     13       6.1997     -0.00000
     14       6.8418     -0.00000
     15       7.2258     -0.00000
     16       8.6784     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2442      1.00000
      2      -4.3059      1.00000
      3      -2.9376      1.00000
      4      -1.1024      1.00000
      5       1.1229      1.00000
      6       2.0909      1.00000
      7       2.2614      1.00000
      8       2.9849      1.03103
      9       3.4827     -0.03094
     10       4.2432     -0.00000
     11       4.4863     -0.00000
     12       4.8437     -0.00000
     13       6.1997     -0.00000
     14       6.8418     -0.00000
     15       7.2258     -0.00000
     16       8.6758     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9610      1.00000
      2      -1.9385      1.00000
      3      -1.0509      1.00000
      4      -1.0021      1.00000
      5       0.0861      1.00000
      6       0.4550      1.00000
      7       1.7064      1.00000
      8       1.8916      1.00000
      9       2.5320      1.00000
     10       2.5854      1.00001
     11       4.2083     -0.00000
     12       5.0488     -0.00000
     13       5.2530     -0.00000
     14       6.1377     -0.00000
     15       7.0482     -0.00000
     16       7.3408     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9610      1.00000
      2      -1.9385      1.00000
      3      -1.0509      1.00000
      4      -1.0021      1.00000
      5       0.0861      1.00000
      6       0.4550      1.00000
      7       1.7064      1.00000
      8       1.8916      1.00000
      9       2.5320      1.00000
     10       2.5854      1.00001
     11       4.2083     -0.00000
     12       5.0488     -0.00000
     13       5.2530     -0.00000
     14       6.1377     -0.00000
     15       7.0482     -0.00000
     16       7.3408     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9610      1.00000
      2      -1.9385      1.00000
      3      -1.0509      1.00000
      4      -1.0021      1.00000
      5       0.0861      1.00000
      6       0.4550      1.00000
      7       1.7064      1.00000
      8       1.8916      1.00000
      9       2.5320      1.00000
     10       2.5854      1.00001
     11       4.2083     -0.00000
     12       5.0488     -0.00000
     13       5.2530     -0.00000
     14       6.1377     -0.00000
     15       7.0482     -0.00000
     16       7.3408     -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
  8.066  13.768  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.384 -61.633  -0.000  -0.146   0.000   0.000  -0.013  -0.000
-61.633  32.921   0.000   0.069  -0.000  -0.000   0.008   0.000
 -0.000   0.000   2.077  -0.000  -0.000  -0.322  -0.000   0.000
 -0.146   0.069  -0.000   1.757  -0.000  -0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.013   0.008  -0.000  -0.269   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.009   0.005  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.005  -0.003   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time     56.2881: real time     56.5013
    FORNL :  cpu time      0.2279: real time      0.2296
    FORCOR:  cpu time      1.2573: real time      1.2604
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.297E-05 -.135E-05 0.182E+03   0.508E-13 0.258E-13 -.181E+03   -.335E-05 0.181E-05 -.118E+01
   0.288E-05 -.617E-05 0.912E+02   0.255E-14 0.340E-14 -.909E+02   -.337E-05 0.671E-05 -.155E+00
   0.109E-05 -.128E-05 -.760E+00   -.142E-12 -.741E-13 0.801E+00   -.151E-05 0.189E-05 -.214E-01
   0.593E-05 -.429E-05 -.929E+02   0.132E-12 0.705E-13 0.925E+02   -.630E-05 0.409E-05 0.495E+00
   0.234E-05 -.129E-05 -.180E+03   -.397E-13 -.221E-13 0.179E+03   -.246E-05 0.218E-05 0.851E+00
 -----------------------------------------------------------------------------------------------
   0.155E-04 -.155E-04 0.314E-01   0.439E-14 0.346E-14 0.568E-13   -.170E-04 0.167E-04 -.108E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.171570
      0.00000      0.00000      2.33311        -0.000000      0.000000      0.119672
      1.42873      0.82488      4.65955        -0.000001     -0.000000      0.016404
      2.85746      1.64976      6.98405         0.000001     -0.000000      0.022764
      0.00000      0.00000      9.38794         0.000000      0.000000      0.012731
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002      0.020443


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82596953 eV

  energy  without entropy=      -13.82622424  energy(sigma->0) =      -13.82605443
 
 d Force = 0.3716276E-04[ 0.340E-04, 0.403E-04]  d Energy = 0.3742824E-04-0.265E-06
 d Force = 0.2436847E+00[ 0.244E+00, 0.244E+00]  d Ewald  = 0.2436847E+00-0.698E-10


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


    POTLOK:  cpu time      1.2579: real time      1.2610


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.458E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4628
 eigenvalue spectrum of G is  0.4628


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


    WAVPRE:  cpu time      0.0040: real time      0.0493
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2590: real time      1.2621
    EDDIAG:  cpu time     77.9881: real time     78.2962
    CHARGE:  cpu time      0.0965: real time      0.0970
 writing wavefunctions
     LOOP+:  cpu time   1010.1352: real time   1014.2855


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


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7997: real time      0.8014
    TRIAL :  cpu time     77.9359: real time     78.2364
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.2944: real time     79.6923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9114939E-03  (-0.3530681E-02)
 number of electron      15.0000000 magnetization      -0.0010148
 augmentation part       -0.0004520 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.69184917
  -exchange      EXHF   =        33.24206451
  -V(xc)+E(xc)   XCENC  =       -83.55555718
  PAW double counting   =    100136.01771578  -100035.05570720
  entropy T*S    EENTRO =         0.00019262
  eigenvalues    EBANDS =       -35.21573824
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82505101 eV

  energy without entropy =      -13.82524363  energy(sigma->0) =      -13.82511522
  exchange ACFDT corr.  =        -0.00617622  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8000: real time      0.8016
    TRIAL :  cpu time     78.0487: real time     78.3458
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     79.4070: real time     79.7076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1897851E-03  (-0.1191097E-02)
 number of electron      15.0000000 magnetization      -0.0010239
 augmentation part       -0.0004538 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.72058767
  -exchange      EXHF   =        33.24195532
  -V(xc)+E(xc)   XCENC  =       -83.55556474
  PAW double counting   =    100132.04905482  -100031.08700979
  entropy T*S    EENTRO =         0.00019536
  eigenvalues    EBANDS =       -35.18709688
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82524079 eV

  energy without entropy =      -13.82543615  energy(sigma->0) =      -13.82530591
  exchange ACFDT corr.  =        -0.00619801  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     78.0994: real time     78.3948
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0970: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.4558: real time     79.7548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7200015E-03  (-0.2513814E-03)
 number of electron      15.0000000 magnetization      -0.0010346
 augmentation part       -0.0004557 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.71142252
  -exchange      EXHF   =        33.24194318
  -V(xc)+E(xc)   XCENC  =       -83.55557706
  PAW double counting   =    100132.15568690  -100031.19363498
  entropy T*S    EENTRO =         0.00019761
  eigenvalues    EBANDS =       -35.19696720
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82596080 eV

  energy without entropy =      -13.82615840  energy(sigma->0) =      -13.82602666
  exchange ACFDT corr.  =        -0.00619167  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     78.1040: real time     78.3974
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.4613: real time     79.7584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2301036E-03  (-0.6344687E-03)
 number of electron      15.0000000 magnetization      -0.0010457
 augmentation part       -0.0004558 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.69931562
  -exchange      EXHF   =        33.24193373
  -V(xc)+E(xc)   XCENC  =       -83.55558810
  PAW double counting   =    100132.48828522  -100031.52626479
  entropy T*S    EENTRO =         0.00019146
  eigenvalues    EBANDS =       -35.20879427
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82573069 eV

  energy without entropy =      -13.82592215  energy(sigma->0) =      -13.82579451
  exchange ACFDT corr.  =        -0.00618564  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time     78.0464: real time     78.3370
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.4045: real time     79.6987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2567672E-03  ( 0.2501692E-04)
 number of electron      15.0000000 magnetization      -0.0010577
 augmentation part       -0.0004557 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.70648944
  -exchange      EXHF   =        33.24188806
  -V(xc)+E(xc)   XCENC  =       -83.55559418
  PAW double counting   =    100131.14610464  -100030.18406972
  entropy T*S    EENTRO =         0.00018901
  eigenvalues    EBANDS =       -35.20183382
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82598746 eV

  energy without entropy =      -13.82617646  energy(sigma->0) =      -13.82605046
  exchange ACFDT corr.  =        -0.00619487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4637
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time     78.2157: real time     78.5034
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.5776: real time     79.8691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4252028E-04  (-0.1700504E-03)
 number of electron      15.0000000 magnetization      -0.0010701
 augmentation part       -0.0004557 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.70869354
  -exchange      EXHF   =        33.24187637
  -V(xc)+E(xc)   XCENC  =       -83.55559516
  PAW double counting   =    100131.38686855  -100030.42483067
  entropy T*S    EENTRO =         0.00019004
  eigenvalues    EBANDS =       -35.19957504
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82594494 eV

  energy without entropy =      -13.82613498  energy(sigma->0) =      -13.82600829
  exchange ACFDT corr.  =        -0.00619800  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7977: real time      0.7993
    TRIAL :  cpu time     78.1208: real time     78.4078
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.4763: real time     79.7668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3517287E-04  (-0.1853300E-04)
 number of electron      15.0000000 magnetization      -0.0010828
 augmentation part       -0.0004550 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.70424942
  -exchange      EXHF   =        33.24188850
  -V(xc)+E(xc)   XCENC  =       -83.55559478
  PAW double counting   =    100132.92590111  -100031.96386482
  entropy T*S    EENTRO =         0.00018841
  eigenvalues    EBANDS =       -35.20406628
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82598011 eV

  energy without entropy =      -13.82616852  energy(sigma->0) =      -13.82604291
  exchange ACFDT corr.  =        -0.00619496  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     78.1748: real time     78.4662
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.5306: real time     79.8254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403093E-04  (-0.2341986E-04)
 number of electron      15.0000000 magnetization      -0.0010956
 augmentation part       -0.0004541 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.70541945
  -exchange      EXHF   =        33.24188669
  -V(xc)+E(xc)   XCENC  =       -83.55559378
  PAW double counting   =    100133.94480067  -100032.98277122
  entropy T*S    EENTRO =         0.00018625
  eigenvalues    EBANDS =       -35.20290099
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82599414 eV

  energy without entropy =      -13.82618039  energy(sigma->0) =      -13.82605623
  exchange ACFDT corr.  =        -0.00619690  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4591: real time      0.4605
    SETDIJ:  cpu time      0.7973: real time      0.7991
    TRIAL :  cpu time     78.0517: real time     78.3497
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.4078: real time     79.7096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4251888E-05  (-0.1858278E-04)
 number of electron      15.0000000 magnetization      -0.0011087
 augmentation part       -0.0004535 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.70740801
  -exchange      EXHF   =        33.24187974
  -V(xc)+E(xc)   XCENC  =       -83.55559361
  PAW double counting   =    100134.77513268  -100033.81310030
  entropy T*S    EENTRO =         0.00018593
  eigenvalues    EBANDS =       -35.20090216
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82598989 eV

  energy without entropy =      -13.82617582  energy(sigma->0) =      -13.82605187
  exchange ACFDT corr.  =        -0.00619989  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7981: real time      0.7999
    TRIAL :  cpu time     78.1797: real time     78.4775
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.1417: real time     78.4426
    CHARGE:  cpu time      0.0968: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time    157.6767: real time    158.2791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9431402E-05  (-0.1905406E-06)
 number of electron      15.0000000 magnetization      -0.0011220
 augmentation part       -0.0004529 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.85243129
  -Hartree energ DENC   =      -695.70573605
  -exchange      EXHF   =        33.24188336
  -V(xc)+E(xc)   XCENC  =       -83.55559408
  PAW double counting   =    100135.96482323  -100035.00278990
  entropy T*S    EENTRO =         0.00018546
  eigenvalues    EBANDS =       -35.20258612
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82599932 eV

  energy without entropy =      -13.82618478  energy(sigma->0) =      -13.82606114
  exchange ACFDT corr.  =        -0.00619968  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0366


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8872       2 -69.7696       3 -69.8495       4 -69.7734       5 -69.9171
 
 
 
 E-fermi :   3.2688     XC(G=0):  -5.1243     alpha+bet : -8.9779

 Fermi energy:         3.2687982590

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8871      1.00000
      2      -9.9678      1.00000
      3      -8.6243      1.00000
      4      -6.7661      1.00000
      5      -4.3534      1.00000
      6      -1.6013      1.00000
      7       1.5932      1.00000
      8       4.6024     -0.00000
      9       5.4131     -0.00000
     10       7.9236     -0.00000
     11       7.9794     -0.00000
     12      11.8902      0.00000
     13      12.1726      0.00000
     14      16.0724      0.00000
     15      16.1130      0.00000
     16      16.1625      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4177      1.00000
      2      -9.4972      1.00000
      3      -8.1510      1.00000
      4      -6.2897      1.00000
      5      -3.8680      1.00000
      6      -1.1290      1.00000
      7       2.0709      1.00000
      8       5.0107     -0.00000
      9       5.8045     -0.00000
     10       8.2935     -0.00000
     11       8.3439     -0.00000
     12      11.3518      0.00000
     13      11.8501      0.00000
     14      12.2932      0.00000
     15      12.6740      0.00000
     16      13.1879      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4177      1.00000
      2      -9.4972      1.00000
      3      -8.1510      1.00000
      4      -6.2897      1.00000
      5      -3.8680      1.00000
      6      -1.1290      1.00000
      7       2.0709      1.00000
      8       5.0107     -0.00000
      9       5.8045     -0.00000
     10       8.2935     -0.00000
     11       8.3439     -0.00000
     12      11.3518      0.00000
     13      11.8501      0.00000
     14      12.2932      0.00000
     15      12.6740      0.00000
     16      13.1884      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4177      1.00000
      2      -9.4972      1.00000
      3      -8.1510      1.00000
      4      -6.2897      1.00000
      5      -3.8680      1.00000
      6      -1.1290      1.00000
      7       2.0709      1.00000
      8       5.0107     -0.00000
      9       5.8045     -0.00000
     10       8.2935     -0.00000
     11       8.3439     -0.00000
     12      11.3518      0.00000
     13      11.8501      0.00000
     14      12.2932      0.00000
     15      12.6740      0.00000
     16      13.1877      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0083      1.00000
      2      -8.0837      1.00000
      3      -6.7292      1.00000
      4      -4.8600      1.00000
      5      -2.4195      1.00000
      6       0.2750      1.00000
      7       3.3991      0.05792
      8       5.6580     -0.00000
      9       6.5432     -0.00000
     10       6.8906     -0.00000
     11       7.0535     -0.00000
     12       8.0703     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5881      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0083      1.00000
      2      -8.0837      1.00000
      3      -6.7292      1.00000
      4      -4.8600      1.00000
      5      -2.4195      1.00000
      6       0.2750      1.00000
      7       3.3991      0.05792
      8       5.6580     -0.00000
      9       6.5432     -0.00000
     10       6.8906     -0.00000
     11       7.0535     -0.00000
     12       8.0703     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5814      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0083      1.00000
      2      -8.0837      1.00000
      3      -6.7292      1.00000
      4      -4.8600      1.00000
      5      -2.4195      1.00000
      6       0.2750      1.00000
      7       3.3991      0.05792
      8       5.6580     -0.00000
      9       6.5432     -0.00000
     10       6.8906     -0.00000
     11       7.0535     -0.00000
     12       8.0703     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5779      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6512      1.00000
      2      -5.7202      1.00000
      3      -4.3540      1.00000
      4      -2.4903      1.00000
      5      -0.1532      1.00000
      6       0.8817      1.00000
      7       1.8609      1.00000
      8       2.8375      1.00467
      9       3.3890      0.07948
     10       5.0671     -0.00000
     11       5.7936     -0.00000
     12       7.3033     -0.00000
     13       8.3215     -0.00000
     14       8.9462      0.00000
     15       9.5770      0.00000
     16      10.6133      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6512      1.00000
      2      -5.7202      1.00000
      3      -4.3540      1.00000
      4      -2.4903      1.00000
      5      -0.1532      1.00000
      6       0.8817      1.00000
      7       1.8609      1.00000
      8       2.8375      1.00467
      9       3.3890      0.07949
     10       5.0671     -0.00000
     11       5.7936     -0.00000
     12       7.3033     -0.00000
     13       8.3215     -0.00000
     14       8.9462      0.00000
     15       9.5770      0.00000
     16      10.6425      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6512      1.00000
      2      -5.7202      1.00000
      3      -4.3540      1.00000
      4      -2.4903      1.00000
      5      -0.1532      1.00000
      6       0.8817      1.00000
      7       1.8609      1.00000
      8       2.8375      1.00467
      9       3.3890      0.07948
     10       5.0671     -0.00000
     11       5.7936     -0.00000
     12       7.3033     -0.00000
     13       8.3215     -0.00000
     14       8.9462      0.00000
     15       9.5770      0.00000
     16      10.6071      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3453      1.00000
      2      -3.3210      1.00000
      3      -2.4167      1.00000
      4      -2.4128      1.00000
      5      -1.2848      1.00000
      6      -0.8993      1.00000
      7       0.6428      1.00000
      8       1.3760      1.00000
      9       3.3673      0.13412
     10       3.5226     -0.03517
     11       5.6645     -0.00000
     12       6.0109     -0.00000
     13       8.3863     -0.00000
     14       8.8469      0.00000
     15      10.2236      0.00000
     16      10.5185      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3453      1.00000
      2      -3.3210      1.00000
      3      -2.4167      1.00000
      4      -2.4128      1.00000
      5      -1.2848      1.00000
      6      -0.8993      1.00000
      7       0.6428      1.00000
      8       1.3760      1.00000
      9       3.3672      0.13412
     10       3.5226     -0.03517
     11       5.6645     -0.00000
     12       6.0109     -0.00000
     13       8.3863     -0.00000
     14       8.8469      0.00000
     15      10.2232      0.00000
     16      10.5175      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3453      1.00000
      2      -3.3210      1.00000
      3      -2.4167      1.00000
      4      -2.4128      1.00000
      5      -1.2848      1.00000
      6      -0.8993      1.00000
      7       0.6428      1.00000
      8       1.3760      1.00000
      9       3.3673      0.13412
     10       3.5226     -0.03517
     11       5.6645     -0.00000
     12       6.0109     -0.00000
     13       8.3863     -0.00000
     14       8.8469      0.00000
     15      10.2504      0.00000
     16      10.5186      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4785      1.00000
      2      -8.5553      1.00000
      3      -7.2037      1.00000
      4      -5.3368      1.00000
      5      -2.9007      1.00000
      6      -0.1883      1.00000
      7       2.9883      1.03169
      8       5.7736     -0.00000
      9       6.5687     -0.00000
     10       8.5615     -0.00000
     11       8.6805     -0.00000
     12       9.3306      0.00000
     13       9.4695      0.00000
     14       9.7145      0.00000
     15       9.9144      0.00000
     16      10.6278      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4785      1.00000
      2      -8.5553      1.00000
      3      -7.2037      1.00000
      4      -5.3368      1.00000
      5      -2.9007      1.00000
      6      -0.1883      1.00000
      7       2.9883      1.03169
      8       5.7736     -0.00000
      9       6.5687     -0.00000
     10       8.5615     -0.00000
     11       8.6805     -0.00000
     12       9.3306      0.00000
     13       9.4695      0.00000
     14       9.7145      0.00000
     15       9.9144      0.00000
     16      10.6294      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4785      1.00000
      2      -8.5553      1.00000
      3      -7.2037      1.00000
      4      -5.3368      1.00000
      5      -2.9007      1.00000
      6      -0.1883      1.00000
      7       2.9883      1.03169
      8       5.7736     -0.00000
      9       6.5687     -0.00000
     10       8.5615     -0.00000
     11       8.6805     -0.00000
     12       9.3306      0.00000
     13       9.4695      0.00000
     14       9.7145      0.00000
     15       9.9144      0.00000
     16      10.6278      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5975      1.00000
      2      -6.6680      1.00000
      3      -5.3055      1.00000
      4      -3.4348      1.00000
      5      -1.0000      1.00000
      6       1.6083      1.00000
      7       3.5608     -0.02938
      8       4.5117     -0.00000
      9       5.1325     -0.00000
     10       5.9266     -0.00000
     11       6.9427     -0.00000
     12       7.4370     -0.00000
     13       7.8230     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.2868      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5975      1.00000
      2      -6.6680      1.00000
      3      -5.3055      1.00000
      4      -3.4348      1.00000
      5      -1.0000      1.00000
      6       1.6083      1.00000
      7       3.5608     -0.02938
      8       4.5117     -0.00000
      9       5.1325     -0.00000
     10       5.9266     -0.00000
     11       6.9427     -0.00000
     12       7.4370     -0.00000
     13       7.8230     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.2868      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5975      1.00000
      2      -6.6680      1.00000
      3      -5.3055      1.00000
      4      -3.4348      1.00000
      5      -1.0000      1.00000
      6       1.6083      1.00000
      7       3.5608     -0.02938
      8       4.5117     -0.00000
      9       5.1325     -0.00000
     10       5.9266     -0.00000
     11       6.9427     -0.00000
     12       7.4370     -0.00000
     13       7.8230     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.2868      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5975      1.00000
      2      -6.6680      1.00000
      3      -5.3055      1.00000
      4      -3.4348      1.00000
      5      -1.0000      1.00000
      6       1.6083      1.00000
      7       3.5608     -0.02938
      8       4.5117     -0.00000
      9       5.1325     -0.00000
     10       5.9266     -0.00000
     11       6.9427     -0.00000
     12       7.4370     -0.00000
     13       7.8230     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.9087      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5975      1.00000
      2      -6.6680      1.00000
      3      -5.3055      1.00000
      4      -3.4348      1.00000
      5      -1.0000      1.00000
      6       1.6083      1.00000
      7       3.5608     -0.02938
      8       4.5117     -0.00000
      9       5.1325     -0.00000
     10       5.9266     -0.00000
     11       6.9427     -0.00000
     12       7.4370     -0.00000
     13       7.8230     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.2869      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5975      1.00000
      2      -6.6680      1.00000
      3      -5.3055      1.00000
      4      -3.4348      1.00000
      5      -1.0000      1.00000
      6       1.6083      1.00000
      7       3.5608     -0.02938
      8       4.5117     -0.00000
      9       5.1325     -0.00000
     10       5.9266     -0.00000
     11       6.9427     -0.00000
     12       7.4370     -0.00000
     13       7.8230     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.2869      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7630      1.00000
      2      -3.8291      1.00000
      3      -2.4678      1.00000
      4      -0.9997      1.00000
      5      -0.7166      1.00000
      6      -0.0681      1.00000
      7       1.2925      1.00000
      8       2.2161      1.00000
      9       3.3096      0.33134
     10       4.4841     -0.00000
     11       5.4153     -0.00000
     12       6.2559     -0.00000
     13       7.1245     -0.00000
     14       7.7425     -0.00000
     15       8.1496     -0.00000
     16       8.5698     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7630      1.00000
      2      -3.8291      1.00000
      3      -2.4678      1.00000
      4      -0.9997      1.00000
      5      -0.7166      1.00000
      6      -0.0681      1.00000
      7       1.2925      1.00000
      8       2.2161      1.00000
      9       3.3096      0.33135
     10       4.4841     -0.00000
     11       5.4153     -0.00000
     12       6.2559     -0.00000
     13       7.1245     -0.00000
     14       7.7425     -0.00000
     15       8.1496     -0.00000
     16       8.5698     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7630      1.00000
      2      -3.8291      1.00000
      3      -2.4678      1.00000
      4      -0.9997      1.00000
      5      -0.7166      1.00000
      6      -0.0681      1.00000
      7       1.2925      1.00000
      8       2.2161      1.00000
      9       3.3096      0.33134
     10       4.4841     -0.00000
     11       5.4153     -0.00000
     12       6.2559     -0.00000
     13       7.1245     -0.00000
     14       7.7425     -0.00000
     15       8.1496     -0.00000
     16       8.5698     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7630      1.00000
      2      -3.8291      1.00000
      3      -2.4678      1.00000
      4      -0.9997      1.00000
      5      -0.7166      1.00000
      6      -0.0681      1.00000
      7       1.2925      1.00000
      8       2.2161      1.00000
      9       3.3096      0.33134
     10       4.4841     -0.00000
     11       5.4153     -0.00000
     12       6.2559     -0.00000
     13       7.1245     -0.00000
     14       7.7425     -0.00000
     15       8.1496     -0.00000
     16       8.5698     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7630      1.00000
      2      -3.8291      1.00000
      3      -2.4678      1.00000
      4      -0.9997      1.00000
      5      -0.7166      1.00000
      6      -0.0681      1.00000
      7       1.2925      1.00000
      8       2.2161      1.00000
      9       3.3096      0.33134
     10       4.4841     -0.00000
     11       5.4153     -0.00000
     12       6.2559     -0.00000
     13       7.1245     -0.00000
     14       7.7425     -0.00000
     15       8.1496     -0.00000
     16       8.5698     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7630      1.00000
      2      -3.8291      1.00000
      3      -2.4678      1.00000
      4      -0.9997      1.00000
      5      -0.7166      1.00000
      6      -0.0681      1.00000
      7       1.2925      1.00000
      8       2.2161      1.00000
      9       3.3096      0.33135
     10       4.4841     -0.00000
     11       5.4153     -0.00000
     12       6.2559     -0.00000
     13       7.1245     -0.00000
     14       7.7425     -0.00000
     15       8.1496     -0.00000
     16       8.5698     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2434      1.00000
      2      -4.3058      1.00000
      3      -2.9373      1.00000
      4      -1.1012      1.00000
      5       1.1229      1.00000
      6       2.0916      1.00000
      7       2.2621      1.00000
      8       2.9850      1.03107
      9       3.4826     -0.03090
     10       4.2433     -0.00000
     11       4.4867     -0.00000
     12       4.8441     -0.00000
     13       6.2007     -0.00000
     14       6.8427     -0.00000
     15       7.2253     -0.00000
     16       8.6861     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2434      1.00000
      2      -4.3058      1.00000
      3      -2.9373      1.00000
      4      -1.1012      1.00000
      5       1.1229      1.00000
      6       2.0916      1.00000
      7       2.2621      1.00000
      8       2.9850      1.03107
      9       3.4826     -0.03090
     10       4.2433     -0.00000
     11       4.4867     -0.00000
     12       4.8441     -0.00000
     13       6.2007     -0.00000
     14       6.8427     -0.00000
     15       7.2253     -0.00000
     16       8.7127     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2434      1.00000
      2      -4.3058      1.00000
      3      -2.9373      1.00000
      4      -1.1012      1.00000
      5       1.1229      1.00000
      6       2.0916      1.00000
      7       2.2621      1.00000
      8       2.9850      1.03107
      9       3.4826     -0.03090
     10       4.2433     -0.00000
     11       4.4867     -0.00000
     12       4.8441     -0.00000
     13       6.2007     -0.00000
     14       6.8427     -0.00000
     15       7.2253     -0.00000
     16       8.6844     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9602      1.00000
      2      -1.9376      1.00000
      3      -1.0507      1.00000
      4      -1.0021      1.00000
      5       0.0863      1.00000
      6       0.4554      1.00000
      7       1.7072      1.00000
      8       1.8926      1.00000
      9       2.5330      1.00000
     10       2.5856      1.00001
     11       4.2085     -0.00000
     12       5.0491     -0.00000
     13       5.2528     -0.00000
     14       6.1387     -0.00000
     15       7.0486     -0.00000
     16       7.3408     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9602      1.00000
      2      -1.9376      1.00000
      3      -1.0507      1.00000
      4      -1.0021      1.00000
      5       0.0863      1.00000
      6       0.4554      1.00000
      7       1.7072      1.00000
      8       1.8926      1.00000
      9       2.5330      1.00000
     10       2.5856      1.00001
     11       4.2085     -0.00000
     12       5.0491     -0.00000
     13       5.2528     -0.00000
     14       6.1387     -0.00000
     15       7.0486     -0.00000
     16       7.3408     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9602      1.00000
      2      -1.9376      1.00000
      3      -1.0507      1.00000
      4      -1.0021      1.00000
      5       0.0863      1.00000
      6       0.4554      1.00000
      7       1.7072      1.00000
      8       1.8926      1.00000
      9       2.5330      1.00000
     10       2.5856      1.00001
     11       4.2085     -0.00000
     12       5.0491     -0.00000
     13       5.2528     -0.00000
     14       6.1387     -0.00000
     15       7.0486     -0.00000
     16       7.3408     -0.00000
 Fermi energy:         3.2687982590

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8875      1.00000
      2      -9.9682      1.00000
      3      -8.6248      1.00000
      4      -6.7668      1.00000
      5      -4.3538      1.00000
      6      -1.6017      1.00000
      7       1.5928      1.00000
      8       4.6022     -0.00000
      9       5.4130     -0.00000
     10       7.9234     -0.00000
     11       7.9792     -0.00000
     12      11.8900      0.00000
     13      12.1725      0.00000
     14      16.0724      0.00000
     15      16.1397      0.00000
     16      16.2963      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4181      1.00000
      2      -9.4976      1.00000
      3      -8.1515      1.00000
      4      -6.2904      1.00000
      5      -3.8684      1.00000
      6      -1.1294      1.00000
      7       2.0705      1.00000
      8       5.0105     -0.00000
      9       5.8044     -0.00000
     10       8.2934     -0.00000
     11       8.3437     -0.00000
     12      11.3515      0.00000
     13      11.8499      0.00000
     14      12.2930      0.00000
     15      12.6737      0.00000
     16      13.1930      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4181      1.00000
      2      -9.4976      1.00000
      3      -8.1515      1.00000
      4      -6.2904      1.00000
      5      -3.8684      1.00000
      6      -1.1294      1.00000
      7       2.0705      1.00000
      8       5.0105     -0.00000
      9       5.8044     -0.00000
     10       8.2934     -0.00000
     11       8.3437     -0.00000
     12      11.3515      0.00000
     13      11.8499      0.00000
     14      12.2930      0.00000
     15      12.6738      0.00000
     16      13.1906      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4181      1.00000
      2      -9.4976      1.00000
      3      -8.1515      1.00000
      4      -6.2904      1.00000
      5      -3.8684      1.00000
      6      -1.1294      1.00000
      7       2.0705      1.00000
      8       5.0105     -0.00000
      9       5.8044     -0.00000
     10       8.2934     -0.00000
     11       8.3437     -0.00000
     12      11.3515      0.00000
     13      11.8499      0.00000
     14      12.2930      0.00000
     15      12.6737      0.00000
     16      13.1869      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0087      1.00000
      2      -8.0842      1.00000
      3      -6.7297      1.00000
      4      -4.8608      1.00000
      5      -2.4200      1.00000
      6       0.2746      1.00000
      7       3.3987      0.05863
      8       5.6577     -0.00000
      9       6.5429     -0.00000
     10       6.8902     -0.00000
     11       7.0534     -0.00000
     12       8.0699     -0.00000
     13       9.4001      0.00000
     14       9.5735      0.00000
     15       9.8005      0.00000
     16      11.5868      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0087      1.00000
      2      -8.0842      1.00000
      3      -6.7297      1.00000
      4      -4.8608      1.00000
      5      -2.4200      1.00000
      6       0.2746      1.00000
      7       3.3987      0.05863
      8       5.6577     -0.00000
      9       6.5429     -0.00000
     10       6.8902     -0.00000
     11       7.0534     -0.00000
     12       8.0699     -0.00000
     13       9.4001      0.00000
     14       9.5735      0.00000
     15       9.8005      0.00000
     16      11.5772      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0087      1.00000
      2      -8.0842      1.00000
      3      -6.7297      1.00000
      4      -4.8608      1.00000
      5      -2.4200      1.00000
      6       0.2746      1.00000
      7       3.3987      0.05863
      8       5.6577     -0.00000
      9       6.5429     -0.00000
     10       6.8902     -0.00000
     11       7.0534     -0.00000
     12       8.0699     -0.00000
     13       9.4001      0.00000
     14       9.5735      0.00000
     15       9.8005      0.00000
     16      11.7126      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6517      1.00000
      2      -5.7207      1.00000
      3      -4.3545      1.00000
      4      -2.4913      1.00000
      5      -0.1537      1.00000
      6       0.8812      1.00000
      7       1.8606      1.00000
      8       2.8371      1.00464
      9       3.3883      0.08097
     10       5.0660     -0.00000
     11       5.7932     -0.00000
     12       7.3027     -0.00000
     13       8.3213     -0.00000
     14       8.9461      0.00000
     15       9.5766      0.00000
     16      10.6080      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6517      1.00000
      2      -5.7207      1.00000
      3      -4.3545      1.00000
      4      -2.4913      1.00000
      5      -0.1537      1.00000
      6       0.8812      1.00000
      7       1.8606      1.00000
      8       2.8371      1.00464
      9       3.3883      0.08097
     10       5.0660     -0.00000
     11       5.7932     -0.00000
     12       7.3027     -0.00000
     13       8.3213     -0.00000
     14       8.9461      0.00000
     15       9.5766      0.00000
     16      10.6506      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6517      1.00000
      2      -5.7207      1.00000
      3      -4.3545      1.00000
      4      -2.4913      1.00000
      5      -0.1537      1.00000
      6       0.8812      1.00000
      7       1.8606      1.00000
      8       2.8371      1.00464
      9       3.3883      0.08097
     10       5.0660     -0.00000
     11       5.7932     -0.00000
     12       7.3027     -0.00000
     13       8.3213     -0.00000
     14       8.9461      0.00000
     15       9.5766      0.00000
     16      10.6070      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3214      1.00000
      3      -2.4172      1.00000
      4      -2.4133      1.00000
      5      -1.2854      1.00000
      6      -0.8998      1.00000
      7       0.6419      1.00000
      8       1.3747      1.00000
      9       3.3663      0.13659
     10       3.5222     -0.03519
     11       5.6639     -0.00000
     12       6.0105     -0.00000
     13       8.3858     -0.00000
     14       8.8466      0.00000
     15      10.2261      0.00000
     16      10.5175      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3214      1.00000
      3      -2.4172      1.00000
      4      -2.4133      1.00000
      5      -1.2854      1.00000
      6      -0.8998      1.00000
      7       0.6419      1.00000
      8       1.3747      1.00000
      9       3.3663      0.13659
     10       3.5222     -0.03519
     11       5.6639     -0.00000
     12       6.0105     -0.00000
     13       8.3858     -0.00000
     14       8.8466      0.00000
     15      10.2230      0.00000
     16      10.5177      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3214      1.00000
      3      -2.4172      1.00000
      4      -2.4133      1.00000
      5      -1.2854      1.00000
      6      -0.8998      1.00000
      7       0.6419      1.00000
      8       1.3747      1.00000
      9       3.3663      0.13659
     10       3.5222     -0.03519
     11       5.6639     -0.00000
     12       6.0105     -0.00000
     13       8.3858     -0.00000
     14       8.8466      0.00000
     15      10.3438      0.00000
     16      10.5295      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4790      1.00000
      2      -8.5558      1.00000
      3      -7.2041      1.00000
      4      -5.3376      1.00000
      5      -2.9012      1.00000
      6      -0.1887      1.00000
      7       2.9879      1.03163
      8       5.7734     -0.00000
      9       6.5687     -0.00000
     10       8.5612     -0.00000
     11       8.6803     -0.00000
     12       9.3303      0.00000
     13       9.4692      0.00000
     14       9.7142      0.00000
     15       9.9141      0.00000
     16      10.6275      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4790      1.00000
      2      -8.5558      1.00000
      3      -7.2041      1.00000
      4      -5.3376      1.00000
      5      -2.9012      1.00000
      6      -0.1887      1.00000
      7       2.9879      1.03163
      8       5.7734     -0.00000
      9       6.5687     -0.00000
     10       8.5612     -0.00000
     11       8.6803     -0.00000
     12       9.3303      0.00000
     13       9.4692      0.00000
     14       9.7142      0.00000
     15       9.9142      0.00000
     16      10.6428      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4790      1.00000
      2      -8.5558      1.00000
      3      -7.2041      1.00000
      4      -5.3376      1.00000
      5      -2.9012      1.00000
      6      -0.1887      1.00000
      7       2.9879      1.03163
      8       5.7734     -0.00000
      9       6.5687     -0.00000
     10       8.5612     -0.00000
     11       8.6803     -0.00000
     12       9.3303      0.00000
     13       9.4692      0.00000
     14       9.7142      0.00000
     15       9.9141      0.00000
     16      10.6303      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6685      1.00000
      3      -5.3060      1.00000
      4      -3.4357      1.00000
      5      -1.0005      1.00000
      6       1.6079      1.00000
      7       3.5604     -0.02945
      8       4.5114     -0.00000
      9       5.1320     -0.00000
     10       5.9261     -0.00000
     11       6.9424     -0.00000
     12       7.4361     -0.00000
     13       7.8227     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.3013      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6685      1.00000
      3      -5.3060      1.00000
      4      -3.4357      1.00000
      5      -1.0005      1.00000
      6       1.6079      1.00000
      7       3.5604     -0.02945
      8       4.5114     -0.00000
      9       5.1320     -0.00000
     10       5.9261     -0.00000
     11       6.9424     -0.00000
     12       7.4361     -0.00000
     13       7.8227     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.2865      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6685      1.00000
      3      -5.3060      1.00000
      4      -3.4357      1.00000
      5      -1.0005      1.00000
      6       1.6079      1.00000
      7       3.5604     -0.02945
      8       4.5114     -0.00000
      9       5.1320     -0.00000
     10       5.9261     -0.00000
     11       6.9424     -0.00000
     12       7.4361     -0.00000
     13       7.8227     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.3649      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6685      1.00000
      3      -5.3060      1.00000
      4      -3.4357      1.00000
      5      -1.0005      1.00000
      6       1.6079      1.00000
      7       3.5604     -0.02945
      8       4.5114     -0.00000
      9       5.1320     -0.00000
     10       5.9261     -0.00000
     11       6.9424     -0.00000
     12       7.4361     -0.00000
     13       7.8227     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.2867      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6685      1.00000
      3      -5.3060      1.00000
      4      -3.4357      1.00000
      5      -1.0005      1.00000
      6       1.6079      1.00000
      7       3.5604     -0.02945
      8       4.5114     -0.00000
      9       5.1320     -0.00000
     10       5.9261     -0.00000
     11       6.9424     -0.00000
     12       7.4361     -0.00000
     13       7.8227     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.2867      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5980      1.00000
      2      -6.6685      1.00000
      3      -5.3060      1.00000
      4      -3.4357      1.00000
      5      -1.0005      1.00000
      6       1.6079      1.00000
      7       3.5604     -0.02945
      8       4.5114     -0.00000
      9       5.1320     -0.00000
     10       5.9261     -0.00000
     11       6.9424     -0.00000
     12       7.4361     -0.00000
     13       7.8227     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.3595      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7634      1.00000
      2      -3.8296      1.00000
      3      -2.4683      1.00000
      4      -1.0002      1.00000
      5      -0.7176      1.00000
      6      -0.0686      1.00000
      7       1.2920      1.00000
      8       2.2155      1.00000
      9       3.3084      0.33571
     10       4.4836     -0.00000
     11       5.4147     -0.00000
     12       6.2555     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1491     -0.00000
     16       8.5694     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7634      1.00000
      2      -3.8296      1.00000
      3      -2.4683      1.00000
      4      -1.0002      1.00000
      5      -0.7176      1.00000
      6      -0.0686      1.00000
      7       1.2920      1.00000
      8       2.2155      1.00000
      9       3.3084      0.33572
     10       4.4836     -0.00000
     11       5.4147     -0.00000
     12       6.2555     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1491     -0.00000
     16       8.5694     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7634      1.00000
      2      -3.8296      1.00000
      3      -2.4683      1.00000
      4      -1.0002      1.00000
      5      -0.7176      1.00000
      6      -0.0686      1.00000
      7       1.2920      1.00000
      8       2.2155      1.00000
      9       3.3084      0.33571
     10       4.4836     -0.00000
     11       5.4147     -0.00000
     12       6.2555     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1491     -0.00000
     16       8.5694     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7634      1.00000
      2      -3.8296      1.00000
      3      -2.4683      1.00000
      4      -1.0002      1.00000
      5      -0.7176      1.00000
      6      -0.0686      1.00000
      7       1.2920      1.00000
      8       2.2155      1.00000
      9       3.3084      0.33571
     10       4.4836     -0.00000
     11       5.4147     -0.00000
     12       6.2555     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1491     -0.00000
     16       8.5694     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7634      1.00000
      2      -3.8296      1.00000
      3      -2.4683      1.00000
      4      -1.0002      1.00000
      5      -0.7176      1.00000
      6      -0.0686      1.00000
      7       1.2920      1.00000
      8       2.2155      1.00000
      9       3.3084      0.33571
     10       4.4836     -0.00000
     11       5.4147     -0.00000
     12       6.2555     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1491     -0.00000
     16       8.5694     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7634      1.00000
      2      -3.8296      1.00000
      3      -2.4683      1.00000
      4      -1.0002      1.00000
      5      -0.7176      1.00000
      6      -0.0686      1.00000
      7       1.2920      1.00000
      8       2.2155      1.00000
      9       3.3084      0.33572
     10       4.4836     -0.00000
     11       5.4147     -0.00000
     12       6.2555     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1491     -0.00000
     16       8.5694     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2438      1.00000
      2      -4.3063      1.00000
      3      -2.9378      1.00000
      4      -1.1022      1.00000
      5       1.1224      1.00000
      6       2.0913      1.00000
      7       2.2617      1.00000
      8       2.9847      1.03101
      9       3.4823     -0.03079
     10       4.2430     -0.00000
     11       4.4861     -0.00000
     12       4.8435     -0.00000
     13       6.1999     -0.00000
     14       6.8419     -0.00000
     15       7.2249     -0.00000
     16       8.6812     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2438      1.00000
      2      -4.3063      1.00000
      3      -2.9378      1.00000
      4      -1.1022      1.00000
      5       1.1224      1.00000
      6       2.0913      1.00000
      7       2.2617      1.00000
      8       2.9847      1.03101
      9       3.4823     -0.03079
     10       4.2430     -0.00000
     11       4.4861     -0.00000
     12       4.8435     -0.00000
     13       6.1999     -0.00000
     14       6.8419     -0.00000
     15       7.2249     -0.00000
     16       8.6770     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2438      1.00000
      2      -4.3063      1.00000
      3      -2.9378      1.00000
      4      -1.1022      1.00000
      5       1.1224      1.00000
      6       2.0913      1.00000
      7       2.2617      1.00000
      8       2.9847      1.03101
      9       3.4823     -0.03079
     10       4.2430     -0.00000
     11       4.4861     -0.00000
     12       4.8435     -0.00000
     13       6.1999     -0.00000
     14       6.8419     -0.00000
     15       7.2249     -0.00000
     16       8.6747     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9381      1.00000
      3      -1.0512      1.00000
      4      -1.0025      1.00000
      5       0.0858      1.00000
      6       0.4549      1.00000
      7       1.7067      1.00000
      8       1.8918      1.00000
      9       2.5321      1.00000
     10       2.5851      1.00001
     11       4.2080     -0.00000
     12       5.0484     -0.00000
     13       5.2524     -0.00000
     14       6.1378     -0.00000
     15       7.0481     -0.00000
     16       7.3405     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9381      1.00000
      3      -1.0512      1.00000
      4      -1.0025      1.00000
      5       0.0858      1.00000
      6       0.4549      1.00000
      7       1.7067      1.00000
      8       1.8918      1.00000
      9       2.5321      1.00000
     10       2.5851      1.00001
     11       4.2080     -0.00000
     12       5.0484     -0.00000
     13       5.2524     -0.00000
     14       6.1378     -0.00000
     15       7.0481     -0.00000
     16       7.3405     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9381      1.00000
      3      -1.0512      1.00000
      4      -1.0025      1.00000
      5       0.0858      1.00000
      6       0.4549      1.00000
      7       1.7067      1.00000
      8       1.8918      1.00000
      9       2.5321      1.00000
     10       2.5851      1.00001
     11       4.2080     -0.00000
     12       5.0484     -0.00000
     13       5.2524     -0.00000
     14       6.1378     -0.00000
     15       7.0481     -0.00000
     16       7.3405     -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
  8.066  13.768  -0.000  -0.002   0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003   0.000   0.000  -0.009  -0.000
 -0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.387 -61.634   0.000  -0.147   0.000  -0.000  -0.013  -0.000
-61.634  32.922  -0.000   0.069  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.077  -0.000  -0.000  -0.322   0.000   0.000
 -0.147   0.069  -0.000   1.758  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.010   0.006  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.006  -0.003   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time     56.4062: real time     56.6096
    FORNL :  cpu time      0.2290: real time      0.2307
    FORCOR:  cpu time      1.2558: real time      1.2590
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.198E-05 -.234E-05 0.182E+03   0.502E-13 0.257E-13 -.181E+03   -.237E-05 0.276E-05 -.118E+01
   -.366E-06 -.478E-05 0.912E+02   -.123E-14 0.339E-14 -.909E+02   0.603E-06 0.553E-05 -.152E+00
   -.800E-06 -.140E-05 -.772E+00   -.136E-12 -.795E-13 0.792E+00   0.574E-06 0.198E-05 -.229E-01
   0.357E-05 -.637E-05 -.929E+02   0.129E-12 0.797E-13 0.925E+02   -.371E-05 0.720E-05 0.492E+00
   0.573E-06 0.409E-07 -.180E+03   -.376E-13 -.258E-13 0.179E+03   -.503E-06 0.261E-06 0.852E+00
 -----------------------------------------------------------------------------------------------
   0.528E-05 -.157E-04 -.170E-01   0.439E-14 0.346E-14 0.000E+00   -.540E-05 0.177E-04 -.101E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.160137
      0.00000      0.00000      2.33311         0.000000      0.000000      0.113783
      1.42873      0.82488      4.66005        -0.000000      0.000000      0.003879
      2.85746      1.64976      6.98481         0.000000      0.000000      0.016714
      0.00000      0.00000      9.38842        -0.000000     -0.000000      0.025762
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003     -0.027251


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82599932 eV

  energy  without entropy=      -13.82618478  energy(sigma->0) =      -13.82606114
 
 d Force = 0.2924804E-04[ 0.269E-04, 0.316E-04]  d Energy = 0.2979416E-04-0.546E-06
 d Force = 0.1559341E+00[ 0.156E+00, 0.156E+00]  d Ewald  = 0.1559341E+00-0.668E-10


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


    POTLOK:  cpu time      1.2572: real time      1.2603


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.462E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2660
 eigenvalue spectrum of G is  0.2660


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


    WAVPRE:  cpu time      0.7468: real time      1.1864
    FEWALD:  cpu time      0.0002: real time      0.0003
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2580: real time      1.2611
    EDDIAG:  cpu time     78.3118: real time     78.6155
    CHARGE:  cpu time      0.0969: real time      0.0974
 writing wavefunctions
     LOOP+:  cpu time   1012.6409: real time   1017.0970


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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8003: real time      0.8020
    TRIAL :  cpu time     78.1167: real time     78.4224
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.4770: real time     79.8486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1191792E-02  (-0.4594058E-02)
 number of electron      15.0000000 magnetization      -0.0012114
 augmentation part       -0.0004569 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.59421638
  -exchange      EXHF   =        33.24131815
  -V(xc)+E(xc)   XCENC  =       -83.55575323
  PAW double counting   =    100131.34436480  -100030.38228367
  entropy T*S    EENTRO =         0.00015584
  eigenvalues    EBANDS =       -35.13841971
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82479810 eV

  energy without entropy =      -13.82495394  energy(sigma->0) =      -13.82485005
  exchange ACFDT corr.  =        -0.00624561  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7970: real time      0.7986
    TRIAL :  cpu time     78.1061: real time     78.4108
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.4609: real time     79.7692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2494301E-03  (-0.1540225E-02)
 number of electron      15.0000000 magnetization      -0.0012215
 augmentation part       -0.0004572 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.52835683
  -exchange      EXHF   =        33.24121615
  -V(xc)+E(xc)   XCENC  =       -83.55582501
  PAW double counting   =    100133.60398623  -100032.64191552
  entropy T*S    EENTRO =         0.00014732
  eigenvalues    EBANDS =       -35.20435264
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82504753 eV

  energy without entropy =      -13.82519484  energy(sigma->0) =      -13.82509663
  exchange ACFDT corr.  =        -0.00629363  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7953: real time      0.7970
    TRIAL :  cpu time     78.1359: real time     78.4431
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.4885: real time     79.7993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9306968E-03  (-0.3268995E-03)
 number of electron      15.0000000 magnetization      -0.0012337
 augmentation part       -0.0004572 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.51911748
  -exchange      EXHF   =        33.24102571
  -V(xc)+E(xc)   XCENC  =       -83.55588055
  PAW double counting   =    100131.10199585  -100030.13990668
  entropy T*S    EENTRO =         0.00014237
  eigenvalues    EBANDS =       -35.21428663
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82597823 eV

  energy without entropy =      -13.82612060  energy(sigma->0) =      -13.82602568
  exchange ACFDT corr.  =        -0.00623954  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7980: real time      0.7996
    TRIAL :  cpu time     78.0182: real time     78.3245
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.3733: real time     79.6832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3012878E-03  (-0.8269101E-03)
 number of electron      15.0000000 magnetization      -0.0012476
 augmentation part       -0.0004583 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.53518219
  -exchange      EXHF   =        33.24093514
  -V(xc)+E(xc)   XCENC  =       -83.55589953
  PAW double counting   =    100129.42739220  -100028.46530731
  entropy T*S    EENTRO =         0.00014723
  eigenvalues    EBANDS =       -35.19780186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82567694 eV

  energy without entropy =      -13.82582417  energy(sigma->0) =      -13.82572601
  exchange ACFDT corr.  =        -0.00624850  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7982: real time      0.7998
    TRIAL :  cpu time     78.1847: real time     78.4903
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0971: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.5404: real time     79.8495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3342626E-03  ( 0.3307213E-04)
 number of electron      15.0000000 magnetization      -0.0012620
 augmentation part       -0.0004585 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.53484297
  -exchange      EXHF   =        33.24096727
  -V(xc)+E(xc)   XCENC  =       -83.55589914
  PAW double counting   =    100130.71780528  -100029.75572383
  entropy T*S    EENTRO =         0.00014699
  eigenvalues    EBANDS =       -35.19850929
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82601120 eV

  energy without entropy =      -13.82615819  energy(sigma->0) =      -13.82606020
  exchange ACFDT corr.  =        -0.00623976  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7978: real time      0.7994
    TRIAL :  cpu time     78.0783: real time     78.3859
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0968: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time     79.4334: real time     79.7445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5576133E-04  (-0.2218614E-03)
 number of electron      15.0000000 magnetization      -0.0012767
 augmentation part       -0.0004579 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.53352801
  -exchange      EXHF   =        33.24098222
  -V(xc)+E(xc)   XCENC  =       -83.55589568
  PAW double counting   =    100131.57128853  -100030.60921176
  entropy T*S    EENTRO =         0.00014238
  eigenvalues    EBANDS =       -35.19978197
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82595544 eV

  energy without entropy =      -13.82609782  energy(sigma->0) =      -13.82600290
  exchange ACFDT corr.  =        -0.00623902  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time     77.8580: real time     78.1621
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.2146: real time     79.5223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4550041E-04  (-0.2420388E-04)
 number of electron      15.0000000 magnetization      -0.0012918
 augmentation part       -0.0004575 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.53551892
  -exchange      EXHF   =        33.24096900
  -V(xc)+E(xc)   XCENC  =       -83.55589320
  PAW double counting   =    100131.80741216  -100030.84533230
  entropy T*S    EENTRO =         0.00014165
  eigenvalues    EBANDS =       -35.19782429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82600094 eV

  energy without entropy =      -13.82614259  energy(sigma->0) =      -13.82604816
  exchange ACFDT corr.  =        -0.00624569  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7999: real time      0.8015
    TRIAL :  cpu time     78.0545: real time     78.3581
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.4114: real time     79.7187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830232E-04  (-0.3050012E-04)
 number of electron      15.0000000 magnetization      -0.0013072
 augmentation part       -0.0004572 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.53341107
  -exchange      EXHF   =        33.24098174
  -V(xc)+E(xc)   XCENC  =       -83.55588929
  PAW double counting   =    100132.97093871  -100032.00886145
  entropy T*S    EENTRO =         0.00014241
  eigenvalues    EBANDS =       -35.19996378
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82601924 eV

  energy without entropy =      -13.82616165  energy(sigma->0) =      -13.82606671
  exchange ACFDT corr.  =        -0.00624591  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time     78.2242: real time     78.5208
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0969: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.5789: real time     79.8792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5606918E-05  (-0.2416490E-04)
 number of electron      15.0000000 magnetization      -0.0013227
 augmentation part       -0.0004565 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.53306992
  -exchange      EXHF   =        33.24100153
  -V(xc)+E(xc)   XCENC  =       -83.55588471
  PAW double counting   =    100134.28106842  -100033.31898783
  entropy T*S    EENTRO =         0.00014132
  eigenvalues    EBANDS =       -35.20032777
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82601363 eV

  energy without entropy =      -13.82615496  energy(sigma->0) =      -13.82606074
  exchange ACFDT corr.  =        -0.00624407  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7984: real time      0.8002
    TRIAL :  cpu time     77.9677: real time     78.2647
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.3234: real time     79.6242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224765E-04  (-0.2184294E-06)
 number of electron      15.0000000 magnetization      -0.0013384
 augmentation part       -0.0004559 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.53647548
  -exchange      EXHF   =        33.24100220
  -V(xc)+E(xc)   XCENC  =       -83.55588246
  PAW double counting   =    100135.03406008  -100034.07197825
  entropy T*S    EENTRO =         0.00014033
  eigenvalues    EBANDS =       -35.19693753
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82602588 eV

  energy without entropy =      -13.82616621  energy(sigma->0) =      -13.82607266
  exchange ACFDT corr.  =        -0.00624565  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7976: real time      0.7993
    TRIAL :  cpu time     78.1857: real time     78.4832
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time     78.1882: real time     78.4907
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time    157.7288: real time    158.3325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3251261E-05  (-0.9055596E-05)
 number of electron      15.0000000 magnetization      -0.0013543
 augmentation part       -0.0004555 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.67865999
  -Hartree energ DENC   =      -695.53681525
  -exchange      EXHF   =        33.24099218
  -V(xc)+E(xc)   XCENC  =       -83.55588371
  PAW double counting   =    100135.77736201  -100034.81527849
  entropy T*S    EENTRO =         0.00014015
  eigenvalues    EBANDS =       -35.19658757
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82602263 eV

  energy without entropy =      -13.82616278  energy(sigma->0) =      -13.82606935
  exchange ACFDT corr.  =        -0.00624691  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0746


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.9002       2 -69.7785       3 -69.8490       4 -69.7640       5 -69.9046
 
 
 
 E-fermi :   3.2688     XC(G=0):  -5.1244     alpha+bet : -8.9779

 Fermi energy:         3.2688169053

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8869      1.00000
      2      -9.9671      1.00000
      3      -8.6233      1.00000
      4      -6.7655      1.00000
      5      -4.3539      1.00000
      6      -1.6014      1.00000
      7       1.5926      1.00000
      8       4.6020     -0.00000
      9       5.4127     -0.00000
     10       7.9232     -0.00000
     11       7.9792     -0.00000
     12      11.8901      0.00000
     13      12.1723      0.00000
     14      16.0728      0.00000
     15      16.1021      0.00000
     16      16.1405      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4174      1.00000
      2      -9.4965      1.00000
      3      -8.1500      1.00000
      4      -6.2891      1.00000
      5      -3.8685      1.00000
      6      -1.1291      1.00000
      7       2.0703      1.00000
      8       5.0103     -0.00000
      9       5.8041     -0.00000
     10       8.2931     -0.00000
     11       8.3436     -0.00000
     12      11.3518      0.00000
     13      11.8508      0.00000
     14      12.2930      0.00000
     15      12.6740      0.00000
     16      13.1884      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4174      1.00000
      2      -9.4965      1.00000
      3      -8.1500      1.00000
      4      -6.2891      1.00000
      5      -3.8685      1.00000
      6      -1.1291      1.00000
      7       2.0703      1.00000
      8       5.0103     -0.00000
      9       5.8041     -0.00000
     10       8.2931     -0.00000
     11       8.3436     -0.00000
     12      11.3518      0.00000
     13      11.8508      0.00000
     14      12.2930      0.00000
     15      12.6740      0.00000
     16      13.1888      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4174      1.00000
      2      -9.4965      1.00000
      3      -8.1500      1.00000
      4      -6.2891      1.00000
      5      -3.8685      1.00000
      6      -1.1291      1.00000
      7       2.0703      1.00000
      8       5.0103     -0.00000
      9       5.8041     -0.00000
     10       8.2931     -0.00000
     11       8.3436     -0.00000
     12      11.3518      0.00000
     13      11.8508      0.00000
     14      12.2930      0.00000
     15      12.6740      0.00000
     16      13.1883      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0080      1.00000
      2      -8.0830      1.00000
      3      -6.7282      1.00000
      4      -4.8594      1.00000
      5      -2.4200      1.00000
      6       0.2750      1.00000
      7       3.3986      0.05956
      8       5.6579     -0.00000
      9       6.5431     -0.00000
     10       6.8909     -0.00000
     11       7.0534     -0.00000
     12       8.0714     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5860      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0080      1.00000
      2      -8.0830      1.00000
      3      -6.7282      1.00000
      4      -4.8594      1.00000
      5      -2.4200      1.00000
      6       0.2750      1.00000
      7       3.3986      0.05956
      8       5.6579     -0.00000
      9       6.5431     -0.00000
     10       6.8909     -0.00000
     11       7.0534     -0.00000
     12       8.0714     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5804      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0080      1.00000
      2      -8.0830      1.00000
      3      -6.7282      1.00000
      4      -4.8594      1.00000
      5      -2.4200      1.00000
      6       0.2750      1.00000
      7       3.3986      0.05956
      8       5.6579     -0.00000
      9       6.5431     -0.00000
     10       6.8909     -0.00000
     11       7.0534     -0.00000
     12       8.0714     -0.00000
     13       9.4004      0.00000
     14       9.5739      0.00000
     15       9.8010      0.00000
     16      11.5775      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6510      1.00000
      2      -5.7195      1.00000
      3      -4.3529      1.00000
      4      -2.4896      1.00000
      5      -0.1536      1.00000
      6       0.8820      1.00000
      7       1.8615      1.00000
      8       2.8374      1.00467
      9       3.3902      0.07893
     10       5.0679     -0.00000
     11       5.7932     -0.00000
     12       7.3029     -0.00000
     13       8.3210     -0.00000
     14       8.9458      0.00000
     15       9.5770      0.00000
     16      10.6101      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6510      1.00000
      2      -5.7195      1.00000
      3      -4.3529      1.00000
      4      -2.4896      1.00000
      5      -0.1536      1.00000
      6       0.8820      1.00000
      7       1.8615      1.00000
      8       2.8374      1.00467
      9       3.3902      0.07893
     10       5.0679     -0.00000
     11       5.7932     -0.00000
     12       7.3029     -0.00000
     13       8.3210     -0.00000
     14       8.9458      0.00000
     15       9.5770      0.00000
     16      10.6256      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6510      1.00000
      2      -5.7195      1.00000
      3      -4.3529      1.00000
      4      -2.4896      1.00000
      5      -0.1536      1.00000
      6       0.8820      1.00000
      7       1.8615      1.00000
      8       2.8374      1.00467
      9       3.3902      0.07893
     10       5.0679     -0.00000
     11       5.7932     -0.00000
     12       7.3029     -0.00000
     13       8.3210     -0.00000
     14       8.9458      0.00000
     15       9.5770      0.00000
     16      10.6068      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3453      1.00000
      2      -3.3205      1.00000
      3      -2.4163      1.00000
      4      -2.4119      1.00000
      5      -1.2834      1.00000
      6      -0.8983      1.00000
      7       0.6436      1.00000
      8       1.3767      1.00000
      9       3.3670      0.13514
     10       3.5221     -0.03520
     11       5.6646     -0.00000
     12       6.0108     -0.00000
     13       8.3858     -0.00000
     14       8.8467      0.00000
     15      10.2235      0.00000
     16      10.5176      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3453      1.00000
      2      -3.3205      1.00000
      3      -2.4163      1.00000
      4      -2.4119      1.00000
      5      -1.2834      1.00000
      6      -0.8983      1.00000
      7       0.6436      1.00000
      8       1.3767      1.00000
      9       3.3670      0.13514
     10       3.5221     -0.03520
     11       5.6646     -0.00000
     12       6.0108     -0.00000
     13       8.3858     -0.00000
     14       8.8467      0.00000
     15      10.2233      0.00000
     16      10.5172      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3453      1.00000
      2      -3.3205      1.00000
      3      -2.4163      1.00000
      4      -2.4119      1.00000
      5      -1.2834      1.00000
      6      -0.8983      1.00000
      7       0.6436      1.00000
      8       1.3767      1.00000
      9       3.3670      0.13514
     10       3.5221     -0.03520
     11       5.6646     -0.00000
     12       6.0108     -0.00000
     13       8.3858     -0.00000
     14       8.8467      0.00000
     15      10.2288      0.00000
     16      10.5175      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4783      1.00000
      2      -8.5546      1.00000
      3      -7.2027      1.00000
      4      -5.3362      1.00000
      5      -2.9012      1.00000
      6      -0.1884      1.00000
      7       2.9877      1.03153
      8       5.7732     -0.00000
      9       6.5684     -0.00000
     10       8.5614     -0.00000
     11       8.6807     -0.00000
     12       9.3311      0.00000
     13       9.4683      0.00000
     14       9.7161      0.00000
     15       9.9140      0.00000
     16      10.6294      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4783      1.00000
      2      -8.5546      1.00000
      3      -7.2027      1.00000
      4      -5.3362      1.00000
      5      -2.9012      1.00000
      6      -0.1884      1.00000
      7       2.9877      1.03153
      8       5.7732     -0.00000
      9       6.5684     -0.00000
     10       8.5614     -0.00000
     11       8.6807     -0.00000
     12       9.3311      0.00000
     13       9.4683      0.00000
     14       9.7161      0.00000
     15       9.9140      0.00000
     16      10.6303      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4783      1.00000
      2      -8.5546      1.00000
      3      -7.2027      1.00000
      4      -5.3362      1.00000
      5      -2.9012      1.00000
      6      -0.1884      1.00000
      7       2.9877      1.03153
      8       5.7732     -0.00000
      9       6.5684     -0.00000
     10       8.5614     -0.00000
     11       8.6807     -0.00000
     12       9.3311      0.00000
     13       9.4683      0.00000
     14       9.7161      0.00000
     15       9.9140      0.00000
     16      10.6294      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5973      1.00000
      2      -6.6673      1.00000
      3      -5.3045      1.00000
      4      -3.4342      1.00000
      5      -1.0005      1.00000
      6       1.6083      1.00000
      7       3.5611     -0.02926
      8       4.5117     -0.00000
      9       5.1326     -0.00000
     10       5.9277     -0.00000
     11       6.9427     -0.00000
     12       7.4375     -0.00000
     13       7.8233     -0.00000
     14       8.1537     -0.00000
     15       8.2578     -0.00000
     16       9.2874      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5973      1.00000
      2      -6.6673      1.00000
      3      -5.3045      1.00000
      4      -3.4342      1.00000
      5      -1.0005      1.00000
      6       1.6083      1.00000
      7       3.5611     -0.02926
      8       4.5117     -0.00000
      9       5.1326     -0.00000
     10       5.9277     -0.00000
     11       6.9427     -0.00000
     12       7.4375     -0.00000
     13       7.8233     -0.00000
     14       8.1537     -0.00000
     15       8.2578     -0.00000
     16       9.2874      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5973      1.00000
      2      -6.6673      1.00000
      3      -5.3045      1.00000
      4      -3.4342      1.00000
      5      -1.0005      1.00000
      6       1.6083      1.00000
      7       3.5611     -0.02926
      8       4.5117     -0.00000
      9       5.1326     -0.00000
     10       5.9277     -0.00000
     11       6.9427     -0.00000
     12       7.4375     -0.00000
     13       7.8233     -0.00000
     14       8.1537     -0.00000
     15       8.2578     -0.00000
     16       9.2874      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5973      1.00000
      2      -6.6673      1.00000
      3      -5.3045      1.00000
      4      -3.4342      1.00000
      5      -1.0005      1.00000
      6       1.6083      1.00000
      7       3.5611     -0.02926
      8       4.5117     -0.00000
      9       5.1326     -0.00000
     10       5.9277     -0.00000
     11       6.9427     -0.00000
     12       7.4375     -0.00000
     13       7.8233     -0.00000
     14       8.1536     -0.00000
     15       8.2578     -0.00000
     16       9.8856      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5973      1.00000
      2      -6.6673      1.00000
      3      -5.3045      1.00000
      4      -3.4342      1.00000
      5      -1.0005      1.00000
      6       1.6083      1.00000
      7       3.5611     -0.02926
      8       4.5117     -0.00000
      9       5.1326     -0.00000
     10       5.9277     -0.00000
     11       6.9427     -0.00000
     12       7.4375     -0.00000
     13       7.8233     -0.00000
     14       8.1537     -0.00000
     15       8.2578     -0.00000
     16       9.2875      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5973      1.00000
      2      -6.6673      1.00000
      3      -5.3045      1.00000
      4      -3.4342      1.00000
      5      -1.0005      1.00000
      6       1.6083      1.00000
      7       3.5611     -0.02926
      8       4.5117     -0.00000
      9       5.1326     -0.00000
     10       5.9277     -0.00000
     11       6.9427     -0.00000
     12       7.4375     -0.00000
     13       7.8233     -0.00000
     14       8.1537     -0.00000
     15       8.2578     -0.00000
     16       9.2875      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7627      1.00000
      2      -3.8284      1.00000
      3      -2.4667      1.00000
      4      -0.9998      1.00000
      5      -0.7156      1.00000
      6      -0.0674      1.00000
      7       1.2933      1.00000
      8       2.2160      1.00000
      9       3.3103      0.32988
     10       4.4841     -0.00000
     11       5.4151     -0.00000
     12       6.2561     -0.00000
     13       7.1246     -0.00000
     14       7.7426     -0.00000
     15       8.1492     -0.00000
     16       8.5709     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7627      1.00000
      2      -3.8284      1.00000
      3      -2.4667      1.00000
      4      -0.9998      1.00000
      5      -0.7156      1.00000
      6      -0.0674      1.00000
      7       1.2933      1.00000
      8       2.2160      1.00000
      9       3.3103      0.32989
     10       4.4841     -0.00000
     11       5.4151     -0.00000
     12       6.2561     -0.00000
     13       7.1246     -0.00000
     14       7.7426     -0.00000
     15       8.1492     -0.00000
     16       8.5709     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7627      1.00000
      2      -3.8284      1.00000
      3      -2.4667      1.00000
      4      -0.9998      1.00000
      5      -0.7156      1.00000
      6      -0.0674      1.00000
      7       1.2933      1.00000
      8       2.2160      1.00000
      9       3.3103      0.32988
     10       4.4841     -0.00000
     11       5.4151     -0.00000
     12       6.2561     -0.00000
     13       7.1246     -0.00000
     14       7.7426     -0.00000
     15       8.1492     -0.00000
     16       8.5709     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7627      1.00000
      2      -3.8284      1.00000
      3      -2.4667      1.00000
      4      -0.9998      1.00000
      5      -0.7156      1.00000
      6      -0.0674      1.00000
      7       1.2933      1.00000
      8       2.2160      1.00000
      9       3.3103      0.32988
     10       4.4841     -0.00000
     11       5.4151     -0.00000
     12       6.2561     -0.00000
     13       7.1246     -0.00000
     14       7.7426     -0.00000
     15       8.1492     -0.00000
     16       8.5709     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7627      1.00000
      2      -3.8284      1.00000
      3      -2.4667      1.00000
      4      -0.9998      1.00000
      5      -0.7156      1.00000
      6      -0.0674      1.00000
      7       1.2933      1.00000
      8       2.2160      1.00000
      9       3.3103      0.32989
     10       4.4841     -0.00000
     11       5.4151     -0.00000
     12       6.2561     -0.00000
     13       7.1246     -0.00000
     14       7.7426     -0.00000
     15       8.1492     -0.00000
     16       8.5709     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7627      1.00000
      2      -3.8284      1.00000
      3      -2.4667      1.00000
      4      -0.9998      1.00000
      5      -0.7156      1.00000
      6      -0.0674      1.00000
      7       1.2933      1.00000
      8       2.2160      1.00000
      9       3.3103      0.32989
     10       4.4841     -0.00000
     11       5.4151     -0.00000
     12       6.2561     -0.00000
     13       7.1246     -0.00000
     14       7.7426     -0.00000
     15       8.1492     -0.00000
     16       8.5709     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2431      1.00000
      2      -4.3051      1.00000
      3      -2.9362      1.00000
      4      -1.1005      1.00000
      5       1.1226      1.00000
      6       2.0917      1.00000
      7       2.2629      1.00000
      8       2.9858      1.03115
      9       3.4824     -0.03097
     10       4.2444     -0.00000
     11       4.4872     -0.00000
     12       4.8450     -0.00000
     13       6.2014     -0.00000
     14       6.8433     -0.00000
     15       7.2250     -0.00000
     16       8.6842     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2431      1.00000
      2      -4.3051      1.00000
      3      -2.9362      1.00000
      4      -1.1005      1.00000
      5       1.1226      1.00000
      6       2.0917      1.00000
      7       2.2629      1.00000
      8       2.9858      1.03115
      9       3.4824     -0.03097
     10       4.2444     -0.00000
     11       4.4872     -0.00000
     12       4.8450     -0.00000
     13       6.2014     -0.00000
     14       6.8432     -0.00000
     15       7.2250     -0.00000
     16       8.7092     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2431      1.00000
      2      -4.3051      1.00000
      3      -2.9362      1.00000
      4      -1.1005      1.00000
      5       1.1226      1.00000
      6       2.0917      1.00000
      7       2.2629      1.00000
      8       2.9858      1.03115
      9       3.4824     -0.03097
     10       4.2444     -0.00000
     11       4.4872     -0.00000
     12       4.8450     -0.00000
     13       6.2014     -0.00000
     14       6.8433     -0.00000
     15       7.2250     -0.00000
     16       8.6823     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9603      1.00000
      2      -1.9370      1.00000
      3      -1.0498      1.00000
      4      -1.0017      1.00000
      5       0.0878      1.00000
      6       0.4564      1.00000
      7       1.7070      1.00000
      8       1.8940      1.00000
      9       2.5309      1.00000
     10       2.5891      1.00001
     11       4.2093     -0.00000
     12       5.0484     -0.00000
     13       5.2529     -0.00000
     14       6.1393     -0.00000
     15       7.0486     -0.00000
     16       7.3408     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9603      1.00000
      2      -1.9370      1.00000
      3      -1.0498      1.00000
      4      -1.0017      1.00000
      5       0.0878      1.00000
      6       0.4564      1.00000
      7       1.7070      1.00000
      8       1.8940      1.00000
      9       2.5309      1.00000
     10       2.5890      1.00001
     11       4.2093     -0.00000
     12       5.0484     -0.00000
     13       5.2529     -0.00000
     14       6.1393     -0.00000
     15       7.0486     -0.00000
     16       7.3408     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9603      1.00000
      2      -1.9370      1.00000
      3      -1.0498      1.00000
      4      -1.0017      1.00000
      5       0.0878      1.00000
      6       0.4564      1.00000
      7       1.7070      1.00000
      8       1.8940      1.00000
      9       2.5309      1.00000
     10       2.5891      1.00001
     11       4.2093     -0.00000
     12       5.0484     -0.00000
     13       5.2529     -0.00000
     14       6.1393     -0.00000
     15       7.0486     -0.00000
     16       7.3408     -0.00000
 Fermi energy:         3.2688169053

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8874      1.00000
      2      -9.9676      1.00000
      3      -8.6239      1.00000
      4      -6.7664      1.00000
      5      -4.3544      1.00000
      6      -1.6018      1.00000
      7       1.5921      1.00000
      8       4.6017     -0.00000
      9       5.4126     -0.00000
     10       7.9230     -0.00000
     11       7.9789     -0.00000
     12      11.8899      0.00000
     13      12.1721      0.00000
     14      16.0726      0.00000
     15      16.1214      0.00000
     16      16.2511      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4179      1.00000
      2      -9.4970      1.00000
      3      -8.1506      1.00000
      4      -6.2900      1.00000
      5      -3.8690      1.00000
      6      -1.1295      1.00000
      7       2.0698      1.00000
      8       5.0100     -0.00000
      9       5.8040     -0.00000
     10       8.2930     -0.00000
     11       8.3434     -0.00000
     12      11.3515      0.00000
     13      11.8505      0.00000
     14      12.2928      0.00000
     15      12.6736      0.00000
     16      13.1918      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4179      1.00000
      2      -9.4970      1.00000
      3      -8.1506      1.00000
      4      -6.2900      1.00000
      5      -3.8690      1.00000
      6      -1.1295      1.00000
      7       2.0698      1.00000
      8       5.0100     -0.00000
      9       5.8040     -0.00000
     10       8.2930     -0.00000
     11       8.3434     -0.00000
     12      11.3515      0.00000
     13      11.8505      0.00000
     14      12.2929      0.00000
     15      12.6737      0.00000
     16      13.1901      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4179      1.00000
      2      -9.4970      1.00000
      3      -8.1506      1.00000
      4      -6.2900      1.00000
      5      -3.8690      1.00000
      6      -1.1295      1.00000
      7       2.0698      1.00000
      8       5.0100     -0.00000
      9       5.8040     -0.00000
     10       8.2930     -0.00000
     11       8.3434     -0.00000
     12      11.3515      0.00000
     13      11.8505      0.00000
     14      12.2928      0.00000
     15      12.6736      0.00000
     16      13.1876      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0086      1.00000
      2      -8.0835      1.00000
      3      -6.7287      1.00000
      4      -4.8604      1.00000
      5      -2.4206      1.00000
      6       0.2746      1.00000
      7       3.3982      0.06043
      8       5.6576     -0.00000
      9       6.5427     -0.00000
     10       6.8905     -0.00000
     11       7.0532     -0.00000
     12       8.0708     -0.00000
     13       9.4000      0.00000
     14       9.5735      0.00000
     15       9.8004      0.00000
     16      11.5848      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0086      1.00000
      2      -8.0835      1.00000
      3      -6.7287      1.00000
      4      -4.8604      1.00000
      5      -2.4206      1.00000
      6       0.2746      1.00000
      7       3.3982      0.06043
      8       5.6576     -0.00000
      9       6.5427     -0.00000
     10       6.8905     -0.00000
     11       7.0532     -0.00000
     12       8.0708     -0.00000
     13       9.4000      0.00000
     14       9.5735      0.00000
     15       9.8004      0.00000
     16      11.5767      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0086      1.00000
      2      -8.0835      1.00000
      3      -6.7287      1.00000
      4      -4.8604      1.00000
      5      -2.4206      1.00000
      6       0.2746      1.00000
      7       3.3982      0.06043
      8       5.6576     -0.00000
      9       6.5427     -0.00000
     10       6.8905     -0.00000
     11       7.0532     -0.00000
     12       8.0708     -0.00000
     13       9.4000      0.00000
     14       9.5734      0.00000
     15       9.8004      0.00000
     16      11.7098      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6515      1.00000
      2      -5.7201      1.00000
      3      -4.3535      1.00000
      4      -2.4908      1.00000
      5      -0.1542      1.00000
      6       0.8815      1.00000
      7       1.8611      1.00000
      8       2.8369      1.00463
      9       3.3893      0.08073
     10       5.0665     -0.00000
     11       5.7927     -0.00000
     12       7.3023     -0.00000
     13       8.3207     -0.00000
     14       8.9457      0.00000
     15       9.5765      0.00000
     16      10.6073      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6515      1.00000
      2      -5.7201      1.00000
      3      -4.3535      1.00000
      4      -2.4908      1.00000
      5      -0.1542      1.00000
      6       0.8815      1.00000
      7       1.8611      1.00000
      8       2.8369      1.00463
      9       3.3893      0.08073
     10       5.0665     -0.00000
     11       5.7927     -0.00000
     12       7.3023     -0.00000
     13       8.3207     -0.00000
     14       8.9457      0.00000
     15       9.5765      0.00000
     16      10.6298      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6515      1.00000
      2      -5.7201      1.00000
      3      -4.3535      1.00000
      4      -2.4908      1.00000
      5      -0.1542      1.00000
      6       0.8815      1.00000
      7       1.8611      1.00000
      8       2.8369      1.00463
      9       3.3893      0.08073
     10       5.0665     -0.00000
     11       5.7927     -0.00000
     12       7.3023     -0.00000
     13       8.3207     -0.00000
     14       8.9457      0.00000
     15       9.5765      0.00000
     16      10.6066      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3459      1.00000
      2      -3.3211      1.00000
      3      -2.4169      1.00000
      4      -2.4124      1.00000
      5      -1.2841      1.00000
      6      -0.8990      1.00000
      7       0.6425      1.00000
      8       1.3751      1.00000
      9       3.3658      0.13814
     10       3.5217     -0.03522
     11       5.6639     -0.00000
     12       6.0104     -0.00000
     13       8.3852     -0.00000
     14       8.8464      0.00000
     15      10.2239      0.00000
     16      10.5169      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3459      1.00000
      2      -3.3211      1.00000
      3      -2.4169      1.00000
      4      -2.4124      1.00000
      5      -1.2841      1.00000
      6      -0.8990      1.00000
      7       0.6425      1.00000
      8       1.3751      1.00000
      9       3.3658      0.13814
     10       3.5217     -0.03522
     11       5.6639     -0.00000
     12       6.0104     -0.00000
     13       8.3852     -0.00000
     14       8.8464      0.00000
     15      10.2229      0.00000
     16      10.5169      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3459      1.00000
      2      -3.3211      1.00000
      3      -2.4169      1.00000
      4      -2.4124      1.00000
      5      -1.2841      1.00000
      6      -0.8990      1.00000
      7       0.6425      1.00000
      8       1.3751      1.00000
      9       3.3658      0.13814
     10       3.5217     -0.03522
     11       5.6639     -0.00000
     12       6.0104     -0.00000
     13       8.3852     -0.00000
     14       8.8464      0.00000
     15      10.2793      0.00000
     16      10.5182      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4788      1.00000
      2      -8.5551      1.00000
      3      -7.2032      1.00000
      4      -5.3372      1.00000
      5      -2.9018      1.00000
      6      -0.1888      1.00000
      7       2.9872      1.03144
      8       5.7729     -0.00000
      9       6.5683     -0.00000
     10       8.5610     -0.00000
     11       8.6805     -0.00000
     12       9.3308      0.00000
     13       9.4679      0.00000
     14       9.7157      0.00000
     15       9.9137      0.00000
     16      10.6290      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4788      1.00000
      2      -8.5551      1.00000
      3      -7.2032      1.00000
      4      -5.3372      1.00000
      5      -2.9018      1.00000
      6      -0.1888      1.00000
      7       2.9872      1.03144
      8       5.7729     -0.00000
      9       6.5683     -0.00000
     10       8.5610     -0.00000
     11       8.6805     -0.00000
     12       9.3308      0.00000
     13       9.4679      0.00000
     14       9.7157      0.00000
     15       9.9137      0.00000
     16      10.6392      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4788      1.00000
      2      -8.5551      1.00000
      3      -7.2032      1.00000
      4      -5.3372      1.00000
      5      -2.9018      1.00000
      6      -0.1888      1.00000
      7       2.9872      1.03144
      8       5.7729     -0.00000
      9       6.5683     -0.00000
     10       8.5610     -0.00000
     11       8.6805     -0.00000
     12       9.3308      0.00000
     13       9.4679      0.00000
     14       9.7157      0.00000
     15       9.9137      0.00000
     16      10.6306      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5978      1.00000
      2      -6.6678      1.00000
      3      -5.3051      1.00000
      4      -3.4352      1.00000
      5      -1.0011      1.00000
      6       1.6079      1.00000
      7       3.5607     -0.02934
      8       4.5113     -0.00000
      9       5.1321     -0.00000
     10       5.9271     -0.00000
     11       6.9423     -0.00000
     12       7.4365     -0.00000
     13       7.8229     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.2935      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5978      1.00000
      2      -6.6678      1.00000
      3      -5.3051      1.00000
      4      -3.4352      1.00000
      5      -1.0011      1.00000
      6       1.6079      1.00000
      7       3.5607     -0.02934
      8       4.5113     -0.00000
      9       5.1321     -0.00000
     10       5.9271     -0.00000
     11       6.9423     -0.00000
     12       7.4365     -0.00000
     13       7.8229     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.2870      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5978      1.00000
      2      -6.6678      1.00000
      3      -5.3051      1.00000
      4      -3.4352      1.00000
      5      -1.0011      1.00000
      6       1.6079      1.00000
      7       3.5607     -0.02934
      8       4.5113     -0.00000
      9       5.1321     -0.00000
     10       5.9271     -0.00000
     11       6.9423     -0.00000
     12       7.4365     -0.00000
     13       7.8229     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.3198      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5978      1.00000
      2      -6.6678      1.00000
      3      -5.3051      1.00000
      4      -3.4352      1.00000
      5      -1.0011      1.00000
      6       1.6079      1.00000
      7       3.5607     -0.02934
      8       4.5113     -0.00000
      9       5.1321     -0.00000
     10       5.9271     -0.00000
     11       6.9423     -0.00000
     12       7.4365     -0.00000
     13       7.8229     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.2871      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5978      1.00000
      2      -6.6678      1.00000
      3      -5.3051      1.00000
      4      -3.4352      1.00000
      5      -1.0011      1.00000
      6       1.6079      1.00000
      7       3.5607     -0.02934
      8       4.5113     -0.00000
      9       5.1321     -0.00000
     10       5.9271     -0.00000
     11       6.9423     -0.00000
     12       7.4365     -0.00000
     13       7.8229     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.2872      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5978      1.00000
      2      -6.6678      1.00000
      3      -5.3051      1.00000
      4      -3.4352      1.00000
      5      -1.0011      1.00000
      6       1.6079      1.00000
      7       3.5607     -0.02934
      8       4.5113     -0.00000
      9       5.1321     -0.00000
     10       5.9271     -0.00000
     11       6.9423     -0.00000
     12       7.4365     -0.00000
     13       7.8229     -0.00000
     14       8.1534     -0.00000
     15       8.2575     -0.00000
     16       9.3169      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7633      1.00000
      2      -3.8290      1.00000
      3      -2.4674      1.00000
      4      -1.0003      1.00000
      5      -0.7167      1.00000
      6      -0.0680      1.00000
      7       1.2927      1.00000
      8       2.2152      1.00000
      9       3.3089      0.33515
     10       4.4836     -0.00000
     11       5.4144     -0.00000
     12       6.2557     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1487     -0.00000
     16       8.5704     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7633      1.00000
      2      -3.8290      1.00000
      3      -2.4674      1.00000
      4      -1.0003      1.00000
      5      -0.7167      1.00000
      6      -0.0680      1.00000
      7       1.2927      1.00000
      8       2.2152      1.00000
      9       3.3089      0.33515
     10       4.4836     -0.00000
     11       5.4144     -0.00000
     12       6.2557     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1487     -0.00000
     16       8.5704     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7633      1.00000
      2      -3.8290      1.00000
      3      -2.4674      1.00000
      4      -1.0003      1.00000
      5      -0.7167      1.00000
      6      -0.0680      1.00000
      7       1.2927      1.00000
      8       2.2152      1.00000
      9       3.3089      0.33515
     10       4.4836     -0.00000
     11       5.4145     -0.00000
     12       6.2557     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1487     -0.00000
     16       8.5704     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7633      1.00000
      2      -3.8290      1.00000
      3      -2.4674      1.00000
      4      -1.0003      1.00000
      5      -0.7167      1.00000
      6      -0.0680      1.00000
      7       1.2927      1.00000
      8       2.2152      1.00000
      9       3.3089      0.33515
     10       4.4836     -0.00000
     11       5.4145     -0.00000
     12       6.2557     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1487     -0.00000
     16       8.5704     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7633      1.00000
      2      -3.8290      1.00000
      3      -2.4674      1.00000
      4      -1.0003      1.00000
      5      -0.7167      1.00000
      6      -0.0680      1.00000
      7       1.2927      1.00000
      8       2.2152      1.00000
      9       3.3089      0.33515
     10       4.4836     -0.00000
     11       5.4145     -0.00000
     12       6.2557     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1487     -0.00000
     16       8.5704     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7633      1.00000
      2      -3.8290      1.00000
      3      -2.4674      1.00000
      4      -1.0003      1.00000
      5      -0.7167      1.00000
      6      -0.0680      1.00000
      7       1.2927      1.00000
      8       2.2152      1.00000
      9       3.3089      0.33515
     10       4.4836     -0.00000
     11       5.4144     -0.00000
     12       6.2557     -0.00000
     13       7.1242     -0.00000
     14       7.7421     -0.00000
     15       8.1487     -0.00000
     16       8.5704     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2437      1.00000
      2      -4.3057      1.00000
      3      -2.9368      1.00000
      4      -1.1017      1.00000
      5       1.1220      1.00000
      6       2.0913      1.00000
      7       2.2624      1.00000
      8       2.9854      1.03107
      9       3.4820     -0.03084
     10       4.2440     -0.00000
     11       4.4864     -0.00000
     12       4.8443     -0.00000
     13       6.2005     -0.00000
     14       6.8422     -0.00000
     15       7.2245     -0.00000
     16       8.6792     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2437      1.00000
      2      -4.3057      1.00000
      3      -2.9368      1.00000
      4      -1.1017      1.00000
      5       1.1220      1.00000
      6       2.0913      1.00000
      7       2.2624      1.00000
      8       2.9854      1.03107
      9       3.4820     -0.03084
     10       4.2440     -0.00000
     11       4.4864     -0.00000
     12       4.8443     -0.00000
     13       6.2005     -0.00000
     14       6.8422     -0.00000
     15       7.2245     -0.00000
     16       8.6753     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2437      1.00000
      2      -4.3057      1.00000
      3      -2.9368      1.00000
      4      -1.1017      1.00000
      5       1.1220      1.00000
      6       2.0913      1.00000
      7       2.2624      1.00000
      8       2.9854      1.03107
      9       3.4820     -0.03084
     10       4.2440     -0.00000
     11       4.4864     -0.00000
     12       4.8443     -0.00000
     13       6.2005     -0.00000
     14       6.8422     -0.00000
     15       7.2245     -0.00000
     16       8.6733     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9608      1.00000
      2      -1.9376      1.00000
      3      -1.0504      1.00000
      4      -1.0022      1.00000
      5       0.0871      1.00000
      6       0.4557      1.00000
      7       1.7065      1.00000
      8       1.8930      1.00000
      9       2.5299      1.00000
     10       2.5884      1.00001
     11       4.2087     -0.00000
     12       5.0477     -0.00000
     13       5.2524     -0.00000
     14       6.1383     -0.00000
     15       7.0480     -0.00000
     16       7.3403     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9608      1.00000
      2      -1.9376      1.00000
      3      -1.0504      1.00000
      4      -1.0022      1.00000
      5       0.0871      1.00000
      6       0.4557      1.00000
      7       1.7065      1.00000
      8       1.8930      1.00000
      9       2.5299      1.00000
     10       2.5884      1.00001
     11       4.2087     -0.00000
     12       5.0477     -0.00000
     13       5.2524     -0.00000
     14       6.1383     -0.00000
     15       7.0480     -0.00000
     16       7.3403     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9608      1.00000
      2      -1.9376      1.00000
      3      -1.0504      1.00000
      4      -1.0022      1.00000
      5       0.0871      1.00000
      6       0.4557      1.00000
      7       1.7065      1.00000
      8       1.8930      1.00000
      9       2.5299      1.00000
     10       2.5884      1.00001
     11       4.2087     -0.00000
     12       5.0477     -0.00000
     13       5.2524     -0.00000
     14       6.1383     -0.00000
     15       7.0480     -0.00000
     16       7.3403     -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
  8.066  13.769  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.498  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.769  23.498   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.386 -61.633  -0.000  -0.147   0.000   0.000  -0.013  -0.000
-61.633  32.922   0.000   0.069  -0.000  -0.000   0.008   0.000
 -0.000   0.000   2.077   0.000  -0.000  -0.322  -0.000   0.000
 -0.147   0.069   0.000   1.758  -0.000  -0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.013   0.008  -0.000  -0.269   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.013   0.007  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.007  -0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     56.3731: real time     56.5748
    FORNL :  cpu time      0.2278: real time      0.2295
    FORCOR:  cpu time      1.2533: real time      1.2563
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E-05 -.588E-05 0.182E+03   0.506E-13 0.259E-13 -.181E+03   -.183E-05 0.648E-05 -.118E+01
   -.101E-05 -.563E-05 0.911E+02   -.229E-14 0.147E-14 -.909E+02   0.868E-06 0.621E-05 -.150E+00
   0.141E-06 -.201E-05 -.768E+00   -.140E-12 -.758E-13 0.796E+00   -.500E-06 0.270E-05 -.225E-01
   0.288E-05 -.762E-05 -.929E+02   0.131E-12 0.743E-13 0.924E+02   -.308E-05 0.801E-05 0.490E+00
   -.449E-06 -.182E-05 -.180E+03   -.350E-13 -.225E-13 0.179E+03   0.408E-06 0.227E-05 0.852E+00
 -----------------------------------------------------------------------------------------------
   0.287E-05 -.245E-04 -.125E-02   0.439E-14 0.346E-14 0.284E-13   -.413E-05 0.257E-04 -.108E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.163411
      0.00000      0.00000      2.33311         0.000000      0.000000      0.115944
      1.42873      0.82488      4.66029        -0.000000      0.000000      0.007974
      2.85746      1.64976      6.98538         0.000000     -0.000000      0.017903
      0.00000      0.00000      9.38910         0.000000     -0.000000      0.021590
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002     -0.012141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82602263 eV

  energy  without entropy=      -13.82616278  energy(sigma->0) =      -13.82606935
 
 d Force = 0.2725961E-04[ 0.267E-04, 0.278E-04]  d Energy = 0.2330901E-04 0.395E-05
 d Force = 0.1737713E+00[ 0.174E+00, 0.174E+00]  d Ewald  = 0.1737713E+00-0.206E-10


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


    POTLOK:  cpu time      1.2551: real time      1.2582


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.410E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6812
 eigenvalue spectrum of G is  0.6812


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


    WAVPRE:  cpu time      0.0040: real time      0.1062
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2570: real time      1.2601
    EDDIAG:  cpu time     78.1803: real time     78.4821
    CHARGE:  cpu time      0.0969: real time      0.0974
 writing wavefunctions
     LOOP+:  cpu time   1091.0229: real time   1095.6456


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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.8002: real time      0.8018
    TRIAL :  cpu time     77.9153: real time     78.2100
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0968: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time     79.2731: real time     79.6344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1821379E-03  (-0.6792762E-03)
 number of electron      15.0000000 magnetization      -0.0014613
 augmentation part       -0.0004629 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.26682525
  -Hartree energ DENC   =      -695.23089665
  -exchange      EXHF   =        33.23973467
  -V(xc)+E(xc)   XCENC  =       -83.55627763
  PAW double counting   =    100126.04511635  -100025.08293312
  entropy T*S    EENTRO =         0.00004808
  eigenvalues    EBANDS =       -35.08885263
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82584374 eV

  energy without entropy =      -13.82589182  energy(sigma->0) =      -13.82585977
  exchange ACFDT corr.  =        -0.00633776  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8004: real time      0.8019
    TRIAL :  cpu time     77.9927: real time     78.2881
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0975: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.3512: real time     79.6501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5938610E-04  (-0.2501631E-03)
 number of electron      15.0000000 magnetization      -0.0014737
 augmentation part       -0.0004648 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.26682525
  -Hartree energ DENC   =      -695.13407691
  -exchange      EXHF   =        33.23934523
  -V(xc)+E(xc)   XCENC  =       -83.55642831
  PAW double counting   =    100124.69147443  -100023.72927685
  entropy T*S    EENTRO =         0.00003846
  eigenvalues    EBANDS =       -35.18519828
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82590313 eV

  energy without entropy =      -13.82594159  energy(sigma->0) =      -13.82591595
  exchange ACFDT corr.  =        -0.00634235  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     77.9931: real time     78.2874
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.3493: real time     79.6472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1546074E-03  (-0.6122829E-04)
 number of electron      15.0000000 magnetization      -0.0014886
 augmentation part       -0.0004667 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.26682525
  -Hartree energ DENC   =      -695.09292033
  -exchange      EXHF   =        33.23898360
  -V(xc)+E(xc)   XCENC  =       -83.55655131
  PAW double counting   =    100121.49071261  -100020.52849921
  entropy T*S    EENTRO =         0.00003701
  eigenvalues    EBANDS =       -35.22603105
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82605774 eV

  energy without entropy =      -13.82609475  energy(sigma->0) =      -13.82607007
  exchange ACFDT corr.  =        -0.00635382  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time     77.9919: real time     78.2877
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0969: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time     79.3455: real time     79.6448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2850628E-04  (-0.1275668E-03)
 number of electron      15.0000000 magnetization      -0.0015052
 augmentation part       -0.0004688 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.26682525
  -Hartree energ DENC   =      -695.11314050
  -exchange      EXHF   =        33.23886344
  -V(xc)+E(xc)   XCENC  =       -83.55658789
  PAW double counting   =    100119.46648622  -100018.50428011
  entropy T*S    EENTRO =         0.00003953
  eigenvalues    EBANDS =       -35.20561689
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82602923 eV

  energy without entropy =      -13.82606876  energy(sigma->0) =      -13.82604241
  exchange ACFDT corr.  =        -0.00635601  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7985: real time      0.8000
    TRIAL :  cpu time     77.9889: real time     78.2852
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.3451: real time     79.6449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5282552E-04  ( 0.7164158E-06)
 number of electron      15.0000000 magnetization      -0.0015224
 augmentation part       -0.0004701 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.26682525
  -Hartree energ DENC   =      -695.13462925
  -exchange      EXHF   =        33.23890509
  -V(xc)+E(xc)   XCENC  =       -83.55657626
  PAW double counting   =    100119.49853830  -100018.53634528
  entropy T*S    EENTRO =         0.00003662
  eigenvalues    EBANDS =       -35.18422369
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82608206 eV

  energy without entropy =      -13.82611868  energy(sigma->0) =      -13.82609427
  exchange ACFDT corr.  =        -0.00635194  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time     78.0141: real time     78.3088
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.3705: real time     79.6689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4040784E-05  (-0.3245488E-04)
 number of electron      15.0000000 magnetization      -0.0015401
 augmentation part       -0.0004701 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.26682525
  -Hartree energ DENC   =      -695.13590450
  -exchange      EXHF   =        33.23894020
  -V(xc)+E(xc)   XCENC  =       -83.55656460
  PAW double counting   =    100119.94822560  -100018.98603711
  entropy T*S    EENTRO =         0.00003089
  eigenvalues    EBANDS =       -35.18298372
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82607802 eV

  energy without entropy =      -13.82610890  energy(sigma->0) =      -13.82608831
  exchange ACFDT corr.  =        -0.00635430  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time     78.1113: real time     78.4038
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     77.9984: real time     78.3009
    CHARGE:  cpu time      0.0969: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time    157.4637: real time    158.0622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7122052E-05  (-0.5205514E-05)
 number of electron      15.0000000 magnetization      -0.0015582
 augmentation part       -0.0004695 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.26682525
  -Hartree energ DENC   =      -695.12811775
  -exchange      EXHF   =        33.23895901
  -V(xc)+E(xc)   XCENC  =       -83.55656103
  PAW double counting   =    100120.75327913  -100019.79109115
  entropy T*S    EENTRO =         0.00002817
  eigenvalues    EBANDS =       -35.19077915
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82608514 eV

  energy without entropy =      -13.82611331  energy(sigma->0) =      -13.82609453
  exchange ACFDT corr.  =        -0.00636072  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0309


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.9010       2 -69.7792       3 -69.8497       4 -69.7637       5 -69.9041
 
 
 
 E-fermi :   3.2691     XC(G=0):  -5.1247     alpha+bet : -8.9779

 Fermi energy:         3.2691270465

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8852      1.00000
      2      -9.9667      1.00000
      3      -8.6231      1.00000
      4      -6.7650      1.00000
      5      -4.3551      1.00000
      6      -1.6017      1.00000
      7       1.5904      1.00000
      8       4.6009     -0.00000
      9       5.4125     -0.00000
     10       7.9230     -0.00000
     11       7.9784     -0.00000
     12      11.8899      0.00000
     13      12.1716      0.00000
     14      16.0743      0.00000
     15      16.0979      0.00000
     16      16.1292      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4158      1.00000
      2      -9.4960      1.00000
      3      -8.1498      1.00000
      4      -6.2886      1.00000
      5      -3.8697      1.00000
      6      -1.1294      1.00000
      7       2.0681      1.00000
      8       5.0092     -0.00000
      9       5.8039     -0.00000
     10       8.2930     -0.00000
     11       8.3429     -0.00000
     12      11.3533      0.00000
     13      11.8509      0.00000
     14      12.2929      0.00000
     15      12.6735      0.00000
     16      13.1885      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4158      1.00000
      2      -9.4960      1.00000
      3      -8.1498      1.00000
      4      -6.2886      1.00000
      5      -3.8697      1.00000
      6      -1.1294      1.00000
      7       2.0681      1.00000
      8       5.0092     -0.00000
      9       5.8039     -0.00000
     10       8.2930     -0.00000
     11       8.3429     -0.00000
     12      11.3533      0.00000
     13      11.8509      0.00000
     14      12.2929      0.00000
     15      12.6735      0.00000
     16      13.1888      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4158      1.00000
      2      -9.4960      1.00000
      3      -8.1498      1.00000
      4      -6.2886      1.00000
      5      -3.8697      1.00000
      6      -1.1294      1.00000
      7       2.0681      1.00000
      8       5.0092     -0.00000
      9       5.8039     -0.00000
     10       8.2930     -0.00000
     11       8.3429     -0.00000
     12      11.3533      0.00000
     13      11.8509      0.00000
     14      12.2929      0.00000
     15      12.6735      0.00000
     16      13.1884      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0064      1.00000
      2      -8.0826      1.00000
      3      -6.7279      1.00000
      4      -4.8588      1.00000
      5      -2.4212      1.00000
      6       0.2747      1.00000
      7       3.3967      0.06313
      8       5.6584     -0.00000
      9       6.5431     -0.00000
     10       6.8911     -0.00000
     11       7.0533     -0.00000
     12       8.0716     -0.00000
     13       9.4004      0.00000
     14       9.5738      0.00000
     15       9.8008      0.00000
     16      11.5846      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0064      1.00000
      2      -8.0826      1.00000
      3      -6.7279      1.00000
      4      -4.8588      1.00000
      5      -2.4212      1.00000
      6       0.2747      1.00000
      7       3.3967      0.06313
      8       5.6584     -0.00000
      9       6.5431     -0.00000
     10       6.8911     -0.00000
     11       7.0533     -0.00000
     12       8.0716     -0.00000
     13       9.4004      0.00000
     14       9.5738      0.00000
     15       9.8008      0.00000
     16      11.5793      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0064      1.00000
      2      -8.0826      1.00000
      3      -6.7279      1.00000
      4      -4.8588      1.00000
      5      -2.4212      1.00000
      6       0.2747      1.00000
      7       3.3967      0.06313
      8       5.6584     -0.00000
      9       6.5431     -0.00000
     10       6.8911     -0.00000
     11       7.0533     -0.00000
     12       8.0716     -0.00000
     13       9.4004      0.00000
     14       9.5738      0.00000
     15       9.8008      0.00000
     16      11.5766      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6493      1.00000
      2      -5.7191      1.00000
      3      -4.3526      1.00000
      4      -2.4889      1.00000
      5      -0.1545      1.00000
      6       0.8835      1.00000
      7       1.8619      1.00000
      8       2.8372      1.00466
      9       3.3905      0.07816
     10       5.0686     -0.00000
     11       5.7913     -0.00000
     12       7.3019     -0.00000
     13       8.3200     -0.00000
     14       8.9456      0.00000
     15       9.5769      0.00000
     16      10.6108      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6493      1.00000
      2      -5.7191      1.00000
      3      -4.3526      1.00000
      4      -2.4889      1.00000
      5      -0.1545      1.00000
      6       0.8835      1.00000
      7       1.8619      1.00000
      8       2.8372      1.00466
      9       3.3905      0.07816
     10       5.0686     -0.00000
     11       5.7913     -0.00000
     12       7.3019     -0.00000
     13       8.3200     -0.00000
     14       8.9456      0.00000
     15       9.5769      0.00000
     16      10.6219      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6493      1.00000
      2      -5.7191      1.00000
      3      -4.3526      1.00000
      4      -2.4889      1.00000
      5      -0.1545      1.00000
      6       0.8834      1.00000
      7       1.8619      1.00000
      8       2.8372      1.00466
      9       3.3905      0.07816
     10       5.0686     -0.00000
     11       5.7913     -0.00000
     12       7.3019     -0.00000
     13       8.3200     -0.00000
     14       8.9456      0.00000
     15       9.5769      0.00000
     16      10.6083      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3437      1.00000
      2      -3.3188      1.00000
      3      -2.4159      1.00000
      4      -2.4112      1.00000
      5      -1.2830      1.00000
      6      -0.8979      1.00000
      7       0.6444      1.00000
      8       1.3774      1.00000
      9       3.3660      0.13792
     10       3.5208     -0.03525
     11       5.6646     -0.00000
     12       6.0105     -0.00000
     13       8.3839     -0.00000
     14       8.8455      0.00000
     15      10.2250      0.00000
     16      10.5174      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3437      1.00000
      2      -3.3188      1.00000
      3      -2.4159      1.00000
      4      -2.4112      1.00000
      5      -1.2830      1.00000
      6      -0.8979      1.00000
      7       0.6444      1.00000
      8       1.3774      1.00000
      9       3.3660      0.13792
     10       3.5208     -0.03525
     11       5.6646     -0.00000
     12       6.0105     -0.00000
     13       8.3839     -0.00000
     14       8.8455      0.00000
     15      10.2249      0.00000
     16      10.5170      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3437      1.00000
      2      -3.3188      1.00000
      3      -2.4159      1.00000
      4      -2.4112      1.00000
      5      -1.2830      1.00000
      6      -0.8979      1.00000
      7       0.6444      1.00000
      8       1.3774      1.00000
      9       3.3660      0.13792
     10       3.5208     -0.03525
     11       5.6646     -0.00000
     12       6.0105     -0.00000
     13       8.3839     -0.00000
     14       8.8455      0.00000
     15      10.2275      0.00000
     16      10.5173      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4767      1.00000
      2      -8.5542      1.00000
      3      -7.2024      1.00000
      4      -5.3357      1.00000
      5      -2.9025      1.00000
      6      -0.1887      1.00000
      7       2.9856      1.03116
      8       5.7722     -0.00000
      9       6.5682     -0.00000
     10       8.5620     -0.00000
     11       8.6817     -0.00000
     12       9.3314      0.00000
     13       9.4680      0.00000
     14       9.7168      0.00000
     15       9.9144      0.00000
     16      10.6297      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4767      1.00000
      2      -8.5542      1.00000
      3      -7.2024      1.00000
      4      -5.3357      1.00000
      5      -2.9025      1.00000
      6      -0.1887      1.00000
      7       2.9856      1.03116
      8       5.7722     -0.00000
      9       6.5682     -0.00000
     10       8.5620     -0.00000
     11       8.6817     -0.00000
     12       9.3314      0.00000
     13       9.4680      0.00000
     14       9.7168      0.00000
     15       9.9144      0.00000
     16      10.6305      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4767      1.00000
      2      -8.5542      1.00000
      3      -7.2024      1.00000
      4      -5.3357      1.00000
      5      -2.9025      1.00000
      6      -0.1887      1.00000
      7       2.9856      1.03116
      8       5.7722     -0.00000
      9       6.5682     -0.00000
     10       8.5620     -0.00000
     11       8.6817     -0.00000
     12       9.3314      0.00000
     13       9.4680      0.00000
     14       9.7168      0.00000
     15       9.9144      0.00000
     16      10.6297      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5956      1.00000
      2      -6.6668      1.00000
      3      -5.3042      1.00000
      4      -3.4335      1.00000
      5      -1.0017      1.00000
      6       1.6082      1.00000
      7       3.5622     -0.02892
      8       4.5118     -0.00000
      9       5.1315     -0.00000
     10       5.9280     -0.00000
     11       6.9433     -0.00000
     12       7.4382     -0.00000
     13       7.8233     -0.00000
     14       8.1538     -0.00000
     15       8.2576     -0.00000
     16       9.2874      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5956      1.00000
      2      -6.6668      1.00000
      3      -5.3042      1.00000
      4      -3.4335      1.00000
      5      -1.0017      1.00000
      6       1.6082      1.00000
      7       3.5622     -0.02892
      8       4.5118     -0.00000
      9       5.1315     -0.00000
     10       5.9280     -0.00000
     11       6.9433     -0.00000
     12       7.4382     -0.00000
     13       7.8233     -0.00000
     14       8.1538     -0.00000
     15       8.2576     -0.00000
     16       9.2874      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5956      1.00000
      2      -6.6668      1.00000
      3      -5.3042      1.00000
      4      -3.4335      1.00000
      5      -1.0017      1.00000
      6       1.6082      1.00000
      7       3.5622     -0.02892
      8       4.5118     -0.00000
      9       5.1315     -0.00000
     10       5.9280     -0.00000
     11       6.9433     -0.00000
     12       7.4382     -0.00000
     13       7.8233     -0.00000
     14       8.1538     -0.00000
     15       8.2576     -0.00000
     16       9.2874      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5956      1.00000
      2      -6.6668      1.00000
      3      -5.3042      1.00000
      4      -3.4335      1.00000
      5      -1.0017      1.00000
      6       1.6082      1.00000
      7       3.5622     -0.02892
      8       4.5118     -0.00000
      9       5.1315     -0.00000
     10       5.9280     -0.00000
     11       6.9433     -0.00000
     12       7.4382     -0.00000
     13       7.8233     -0.00000
     14       8.1537     -0.00000
     15       8.2576     -0.00000
     16       9.8675      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5956      1.00000
      2      -6.6668      1.00000
      3      -5.3042      1.00000
      4      -3.4335      1.00000
      5      -1.0017      1.00000
      6       1.6082      1.00000
      7       3.5622     -0.02892
      8       4.5118     -0.00000
      9       5.1315     -0.00000
     10       5.9280     -0.00000
     11       6.9433     -0.00000
     12       7.4382     -0.00000
     13       7.8233     -0.00000
     14       8.1538     -0.00000
     15       8.2576     -0.00000
     16       9.2875      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5956      1.00000
      2      -6.6668      1.00000
      3      -5.3042      1.00000
      4      -3.4335      1.00000
      5      -1.0017      1.00000
      6       1.6082      1.00000
      7       3.5622     -0.02892
      8       4.5118     -0.00000
      9       5.1315     -0.00000
     10       5.9280     -0.00000
     11       6.9433     -0.00000
     12       7.4382     -0.00000
     13       7.8233     -0.00000
     14       8.1538     -0.00000
     15       8.2576     -0.00000
     16       9.2875      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7611      1.00000
      2      -3.8279      1.00000
      3      -2.4664      1.00000
      4      -0.9982      1.00000
      5      -0.7147      1.00000
      6      -0.0670      1.00000
      7       1.2934      1.00000
      8       2.2152      1.00000
      9       3.3111      0.32707
     10       4.4840     -0.00000
     11       5.4146     -0.00000
     12       6.2569     -0.00000
     13       7.1246     -0.00000
     14       7.7416     -0.00000
     15       8.1483     -0.00000
     16       8.5711     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7611      1.00000
      2      -3.8279      1.00000
      3      -2.4664      1.00000
      4      -0.9982      1.00000
      5      -0.7147      1.00000
      6      -0.0670      1.00000
      7       1.2934      1.00000
      8       2.2152      1.00000
      9       3.3111      0.32707
     10       4.4840     -0.00000
     11       5.4146     -0.00000
     12       6.2569     -0.00000
     13       7.1246     -0.00000
     14       7.7416     -0.00000
     15       8.1483     -0.00000
     16       8.5711     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7611      1.00000
      2      -3.8279      1.00000
      3      -2.4664      1.00000
      4      -0.9982      1.00000
      5      -0.7147      1.00000
      6      -0.0670      1.00000
      7       1.2934      1.00000
      8       2.2152      1.00000
      9       3.3111      0.32707
     10       4.4840     -0.00000
     11       5.4146     -0.00000
     12       6.2569     -0.00000
     13       7.1246     -0.00000
     14       7.7416     -0.00000
     15       8.1483     -0.00000
     16       8.5711     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7611      1.00000
      2      -3.8279      1.00000
      3      -2.4664      1.00000
      4      -0.9982      1.00000
      5      -0.7147      1.00000
      6      -0.0670      1.00000
      7       1.2934      1.00000
      8       2.2152      1.00000
      9       3.3111      0.32707
     10       4.4840     -0.00000
     11       5.4146     -0.00000
     12       6.2569     -0.00000
     13       7.1246     -0.00000
     14       7.7416     -0.00000
     15       8.1483     -0.00000
     16       8.5711     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7611      1.00000
      2      -3.8279      1.00000
      3      -2.4664      1.00000
      4      -0.9982      1.00000
      5      -0.7147      1.00000
      6      -0.0670      1.00000
      7       1.2934      1.00000
      8       2.2152      1.00000
      9       3.3111      0.32707
     10       4.4840     -0.00000
     11       5.4146     -0.00000
     12       6.2569     -0.00000
     13       7.1246     -0.00000
     14       7.7416     -0.00000
     15       8.1483     -0.00000
     16       8.5711     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7611      1.00000
      2      -3.8279      1.00000
      3      -2.4664      1.00000
      4      -0.9982      1.00000
      5      -0.7147      1.00000
      6      -0.0670      1.00000
      7       1.2934      1.00000
      8       2.2152      1.00000
      9       3.3111      0.32707
     10       4.4840     -0.00000
     11       5.4146     -0.00000
     12       6.2569     -0.00000
     13       7.1246     -0.00000
     14       7.7416     -0.00000
     15       8.1483     -0.00000
     16       8.5711     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2415      1.00000
      2      -4.3047      1.00000
      3      -2.9359      1.00000
      4      -1.0998      1.00000
      5       1.1219      1.00000
      6       2.0932      1.00000
      7       2.2644      1.00000
      8       2.9864      1.03127
      9       3.4825     -0.03100
     10       4.2446     -0.00000
     11       4.4873     -0.00000
     12       4.8452     -0.00000
     13       6.2021     -0.00000
     14       6.8436     -0.00000
     15       7.2232     -0.00000
     16       8.6824     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2415      1.00000
      2      -4.3047      1.00000
      3      -2.9359      1.00000
      4      -1.0998      1.00000
      5       1.1219      1.00000
      6       2.0932      1.00000
      7       2.2644      1.00000
      8       2.9864      1.03127
      9       3.4825     -0.03100
     10       4.2446     -0.00000
     11       4.4873     -0.00000
     12       4.8452     -0.00000
     13       6.2021     -0.00000
     14       6.8436     -0.00000
     15       7.2232     -0.00000
     16       8.7067     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2415      1.00000
      2      -4.3047      1.00000
      3      -2.9359      1.00000
      4      -1.0998      1.00000
      5       1.1219      1.00000
      6       2.0932      1.00000
      7       2.2644      1.00000
      8       2.9864      1.03127
      9       3.4825     -0.03100
     10       4.2446     -0.00000
     11       4.4873     -0.00000
     12       4.8452     -0.00000
     13       6.2021     -0.00000
     14       6.8436     -0.00000
     15       7.2232     -0.00000
     16       8.6807     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9586      1.00000
      2      -1.9353      1.00000
      3      -1.0492      1.00000
      4      -1.0014      1.00000
      5       0.0882      1.00000
      6       0.4568      1.00000
      7       1.7086      1.00000
      8       1.8948      1.00000
      9       2.5314      1.00000
     10       2.5895      1.00001
     11       4.2092     -0.00000
     12       5.0476     -0.00000
     13       5.2519     -0.00000
     14       6.1399     -0.00000
     15       7.0485     -0.00000
     16       7.3404     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9586      1.00000
      2      -1.9353      1.00000
      3      -1.0492      1.00000
      4      -1.0014      1.00000
      5       0.0882      1.00000
      6       0.4568      1.00000
      7       1.7086      1.00000
      8       1.8948      1.00000
      9       2.5314      1.00000
     10       2.5895      1.00001
     11       4.2092     -0.00000
     12       5.0476     -0.00000
     13       5.2519     -0.00000
     14       6.1399     -0.00000
     15       7.0485     -0.00000
     16       7.3404     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9586      1.00000
      2      -1.9353      1.00000
      3      -1.0492      1.00000
      4      -1.0014      1.00000
      5       0.0882      1.00000
      6       0.4568      1.00000
      7       1.7086      1.00000
      8       1.8948      1.00000
      9       2.5314      1.00000
     10       2.5895      1.00001
     11       4.2092     -0.00000
     12       5.0476     -0.00000
     13       5.2519     -0.00000
     14       6.1399     -0.00000
     15       7.0485     -0.00000
     16       7.3404     -0.00000
 Fermi energy:         3.2691270465

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8858      1.00000
      2      -9.9673      1.00000
      3      -8.6237      1.00000
      4      -6.7661      1.00000
      5      -4.3557      1.00000
      6      -1.6022      1.00000
      7       1.5899      1.00000
      8       4.6006     -0.00000
      9       5.4124     -0.00000
     10       7.9229     -0.00000
     11       7.9782     -0.00000
     12      11.8897      0.00000
     13      12.1714      0.00000
     14      16.0741      0.00000
     15      16.1131      0.00000
     16      16.2272      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4164      1.00000
      2      -9.4966      1.00000
      3      -8.1504      1.00000
      4      -6.2896      1.00000
      5      -3.8703      1.00000
      6      -1.1299      1.00000
      7       2.0676      1.00000
      8       5.0089     -0.00000
      9       5.8038     -0.00000
     10       8.2928     -0.00000
     11       8.3427     -0.00000
     12      11.3529      0.00000
     13      11.8505      0.00000
     14      12.2926      0.00000
     15      12.6731      0.00000
     16      13.1912      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4164      1.00000
      2      -9.4966      1.00000
      3      -8.1504      1.00000
      4      -6.2896      1.00000
      5      -3.8703      1.00000
      6      -1.1299      1.00000
      7       2.0676      1.00000
      8       5.0089     -0.00000
      9       5.8038     -0.00000
     10       8.2928     -0.00000
     11       8.3427     -0.00000
     12      11.3529      0.00000
     13      11.8505      0.00000
     14      12.2926      0.00000
     15      12.6732      0.00000
     16      13.1898      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4164      1.00000
      2      -9.4966      1.00000
      3      -8.1504      1.00000
      4      -6.2896      1.00000
      5      -3.8703      1.00000
      6      -1.1299      1.00000
      7       2.0676      1.00000
      8       5.0089     -0.00000
      9       5.8038     -0.00000
     10       8.2928     -0.00000
     11       8.3427     -0.00000
     12      11.3529      0.00000
     13      11.8505      0.00000
     14      12.2926      0.00000
     15      12.6731      0.00000
     16      13.1877      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0070      1.00000
      2      -8.0832      1.00000
      3      -6.7286      1.00000
      4      -4.8600      1.00000
      5      -2.4219      1.00000
      6       0.2742      1.00000
      7       3.3962      0.06417
      8       5.6580     -0.00000
      9       6.5426     -0.00000
     10       6.8905     -0.00000
     11       7.0531     -0.00000
     12       8.0710     -0.00000
     13       9.4000      0.00000
     14       9.5733      0.00000
     15       9.8001      0.00000
     16      11.5834      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0070      1.00000
      2      -8.0832      1.00000
      3      -6.7286      1.00000
      4      -4.8600      1.00000
      5      -2.4219      1.00000
      6       0.2742      1.00000
      7       3.3962      0.06417
      8       5.6580     -0.00000
      9       6.5426     -0.00000
     10       6.8905     -0.00000
     11       7.0531     -0.00000
     12       8.0710     -0.00000
     13       9.4000      0.00000
     14       9.5733      0.00000
     15       9.8001      0.00000
     16      11.5758      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0070      1.00000
      2      -8.0832      1.00000
      3      -6.7286      1.00000
      4      -4.8600      1.00000
      5      -2.4219      1.00000
      6       0.2742      1.00000
      7       3.3962      0.06417
      8       5.6580     -0.00000
      9       6.5426     -0.00000
     10       6.8905     -0.00000
     11       7.0531     -0.00000
     12       8.0710     -0.00000
     13       9.4000      0.00000
     14       9.5733      0.00000
     15       9.8001      0.00000
     16      11.7093      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6499      1.00000
      2      -5.7197      1.00000
      3      -4.3533      1.00000
      4      -2.4903      1.00000
      5      -0.1552      1.00000
      6       0.8829      1.00000
      7       1.8613      1.00000
      8       2.8366      1.00461
      9       3.3895      0.08022
     10       5.0671     -0.00000
     11       5.7907     -0.00000
     12       7.3011     -0.00000
     13       8.3196     -0.00000
     14       8.9455      0.00000
     15       9.5763      0.00000
     16      10.6085      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6499      1.00000
      2      -5.7197      1.00000
      3      -4.3533      1.00000
      4      -2.4903      1.00000
      5      -0.1552      1.00000
      6       0.8829      1.00000
      7       1.8613      1.00000
      8       2.8366      1.00461
      9       3.3895      0.08022
     10       5.0671     -0.00000
     11       5.7907     -0.00000
     12       7.3011     -0.00000
     13       8.3196     -0.00000
     14       8.9455      0.00000
     15       9.5763      0.00000
     16      10.6249      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6499      1.00000
      2      -5.7197      1.00000
      3      -4.3533      1.00000
      4      -2.4903      1.00000
      5      -0.1553      1.00000
      6       0.8829      1.00000
      7       1.8613      1.00000
      8       2.8366      1.00461
      9       3.3895      0.08022
     10       5.0671     -0.00000
     11       5.7907     -0.00000
     12       7.3011     -0.00000
     13       8.3196     -0.00000
     14       8.9455      0.00000
     15       9.5763      0.00000
     16      10.6080      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3443      1.00000
      2      -3.3194      1.00000
      3      -2.4166      1.00000
      4      -2.4119      1.00000
      5      -1.2838      1.00000
      6      -0.8987      1.00000
      7       0.6432      1.00000
      8       1.3756      1.00000
      9       3.3647      0.14141
     10       3.5203     -0.03528
     11       5.6638     -0.00000
     12       6.0100     -0.00000
     13       8.3832     -0.00000
     14       8.8451      0.00000
     15      10.2250      0.00000
     16      10.5166      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3443      1.00000
      2      -3.3194      1.00000
      3      -2.4166      1.00000
      4      -2.4119      1.00000
      5      -1.2838      1.00000
      6      -0.8987      1.00000
      7       0.6432      1.00000
      8       1.3756      1.00000
      9       3.3647      0.14141
     10       3.5203     -0.03528
     11       5.6638     -0.00000
     12       6.0100     -0.00000
     13       8.3832     -0.00000
     14       8.8451      0.00000
     15      10.2244      0.00000
     16      10.5167      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3443      1.00000
      2      -3.3194      1.00000
      3      -2.4166      1.00000
      4      -2.4119      1.00000
      5      -1.2838      1.00000
      6      -0.8987      1.00000
      7       0.6432      1.00000
      8       1.3756      1.00000
      9       3.3647      0.14141
     10       3.5203     -0.03528
     11       5.6638     -0.00000
     12       6.0100     -0.00000
     13       8.3832     -0.00000
     14       8.8451      0.00000
     15      10.2533      0.00000
     16      10.5184      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4773      1.00000
      2      -8.5548      1.00000
      3      -7.2030      1.00000
      4      -5.3368      1.00000
      5      -2.9031      1.00000
      6      -0.1892      1.00000
      7       2.9851      1.03106
      8       5.7719     -0.00000
      9       6.5681     -0.00000
     10       8.5616     -0.00000
     11       8.6815     -0.00000
     12       9.3310      0.00000
     13       9.4676      0.00000
     14       9.7163      0.00000
     15       9.9140      0.00000
     16      10.6293      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4773      1.00000
      2      -8.5548      1.00000
      3      -7.2030      1.00000
      4      -5.3368      1.00000
      5      -2.9031      1.00000
      6      -0.1892      1.00000
      7       2.9851      1.03106
      8       5.7719     -0.00000
      9       6.5681     -0.00000
     10       8.5616     -0.00000
     11       8.6815     -0.00000
     12       9.3310      0.00000
     13       9.4676      0.00000
     14       9.7163      0.00000
     15       9.9141      0.00000
     16      10.6376      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4773      1.00000
      2      -8.5548      1.00000
      3      -7.2030      1.00000
      4      -5.3368      1.00000
      5      -2.9031      1.00000
      6      -0.1892      1.00000
      7       2.9851      1.03106
      8       5.7719     -0.00000
      9       6.5681     -0.00000
     10       8.5616     -0.00000
     11       8.6815     -0.00000
     12       9.3310      0.00000
     13       9.4676      0.00000
     14       9.7163      0.00000
     15       9.9140      0.00000
     16      10.6305      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5962      1.00000
      2      -6.6675      1.00000
      3      -5.3049      1.00000
      4      -3.4348      1.00000
      5      -1.0023      1.00000
      6       1.6076      1.00000
      7       3.5617     -0.02902
      8       4.5113     -0.00000
      9       5.1309     -0.00000
     10       5.9273     -0.00000
     11       6.9428     -0.00000
     12       7.4370     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2573     -0.00000
     16       9.2916      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5962      1.00000
      2      -6.6675      1.00000
      3      -5.3049      1.00000
      4      -3.4348      1.00000
      5      -1.0023      1.00000
      6       1.6076      1.00000
      7       3.5617     -0.02902
      8       4.5113     -0.00000
      9       5.1309     -0.00000
     10       5.9273     -0.00000
     11       6.9428     -0.00000
     12       7.4370     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2573     -0.00000
     16       9.2869      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5962      1.00000
      2      -6.6675      1.00000
      3      -5.3049      1.00000
      4      -3.4348      1.00000
      5      -1.0023      1.00000
      6       1.6076      1.00000
      7       3.5617     -0.02902
      8       4.5113     -0.00000
      9       5.1309     -0.00000
     10       5.9273     -0.00000
     11       6.9428     -0.00000
     12       7.4370     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2573     -0.00000
     16       9.3084      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5962      1.00000
      2      -6.6675      1.00000
      3      -5.3049      1.00000
      4      -3.4348      1.00000
      5      -1.0023      1.00000
      6       1.6076      1.00000
      7       3.5617     -0.02902
      8       4.5113     -0.00000
      9       5.1309     -0.00000
     10       5.9273     -0.00000
     11       6.9428     -0.00000
     12       7.4370     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2573     -0.00000
     16       9.2870      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5962      1.00000
      2      -6.6675      1.00000
      3      -5.3049      1.00000
      4      -3.4348      1.00000
      5      -1.0023      1.00000
      6       1.6076      1.00000
      7       3.5617     -0.02902
      8       4.5113     -0.00000
      9       5.1309     -0.00000
     10       5.9273     -0.00000
     11       6.9428     -0.00000
     12       7.4370     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2573     -0.00000
     16       9.2871      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5962      1.00000
      2      -6.6675      1.00000
      3      -5.3049      1.00000
      4      -3.4348      1.00000
      5      -1.0023      1.00000
      6       1.6076      1.00000
      7       3.5617     -0.02902
      8       4.5113     -0.00000
      9       5.1309     -0.00000
     10       5.9273     -0.00000
     11       6.9428     -0.00000
     12       7.4370     -0.00000
     13       7.8228     -0.00000
     14       8.1534     -0.00000
     15       8.2573     -0.00000
     16       9.3063      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7617      1.00000
      2      -3.8286      1.00000
      3      -2.4671      1.00000
      4      -0.9988      1.00000
      5      -0.7160      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2144      1.00000
      9       3.3094      0.33311
     10       4.4833     -0.00000
     11       5.4139     -0.00000
     12       6.2565     -0.00000
     13       7.1241     -0.00000
     14       7.7411     -0.00000
     15       8.1477     -0.00000
     16       8.5705     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7617      1.00000
      2      -3.8286      1.00000
      3      -2.4671      1.00000
      4      -0.9988      1.00000
      5      -0.7160      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2144      1.00000
      9       3.3094      0.33311
     10       4.4833     -0.00000
     11       5.4139     -0.00000
     12       6.2565     -0.00000
     13       7.1241     -0.00000
     14       7.7411     -0.00000
     15       8.1477     -0.00000
     16       8.5705     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7617      1.00000
      2      -3.8286      1.00000
      3      -2.4671      1.00000
      4      -0.9988      1.00000
      5      -0.7160      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2144      1.00000
      9       3.3094      0.33311
     10       4.4833     -0.00000
     11       5.4139     -0.00000
     12       6.2565     -0.00000
     13       7.1241     -0.00000
     14       7.7411     -0.00000
     15       8.1477     -0.00000
     16       8.5705     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7617      1.00000
      2      -3.8286      1.00000
      3      -2.4671      1.00000
      4      -0.9988      1.00000
      5      -0.7160      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2144      1.00000
      9       3.3094      0.33311
     10       4.4833     -0.00000
     11       5.4139     -0.00000
     12       6.2565     -0.00000
     13       7.1241     -0.00000
     14       7.7411     -0.00000
     15       8.1477     -0.00000
     16       8.5705     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7617      1.00000
      2      -3.8286      1.00000
      3      -2.4671      1.00000
      4      -0.9988      1.00000
      5      -0.7160      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2144      1.00000
      9       3.3094      0.33311
     10       4.4833     -0.00000
     11       5.4139     -0.00000
     12       6.2565     -0.00000
     13       7.1241     -0.00000
     14       7.7411     -0.00000
     15       8.1477     -0.00000
     16       8.5705     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7617      1.00000
      2      -3.8286      1.00000
      3      -2.4671      1.00000
      4      -0.9988      1.00000
      5      -0.7160      1.00000
      6      -0.0677      1.00000
      7       1.2927      1.00000
      8       2.2144      1.00000
      9       3.3094      0.33311
     10       4.4833     -0.00000
     11       5.4139     -0.00000
     12       6.2565     -0.00000
     13       7.1241     -0.00000
     14       7.7411     -0.00000
     15       8.1477     -0.00000
     16       8.5705     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2421      1.00000
      2      -4.3053      1.00000
      3      -2.9366      1.00000
      4      -1.1011      1.00000
      5       1.1212      1.00000
      6       2.0927      1.00000
      7       2.2638      1.00000
      8       2.9859      1.03118
      9       3.4820     -0.03085
     10       4.2441     -0.00000
     11       4.4864     -0.00000
     12       4.8444     -0.00000
     13       6.2010     -0.00000
     14       6.8424     -0.00000
     15       7.2226     -0.00000
     16       8.6776     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2421      1.00000
      2      -4.3053      1.00000
      3      -2.9366      1.00000
      4      -1.1011      1.00000
      5       1.1212      1.00000
      6       2.0927      1.00000
      7       2.2638      1.00000
      8       2.9859      1.03118
      9       3.4820     -0.03085
     10       4.2441     -0.00000
     11       4.4864     -0.00000
     12       4.8444     -0.00000
     13       6.2010     -0.00000
     14       6.8424     -0.00000
     15       7.2226     -0.00000
     16       8.6739     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2421      1.00000
      2      -4.3053      1.00000
      3      -2.9366      1.00000
      4      -1.1011      1.00000
      5       1.1212      1.00000
      6       2.0927      1.00000
      7       2.2638      1.00000
      8       2.9859      1.03118
      9       3.4820     -0.03085
     10       4.2441     -0.00000
     11       4.4864     -0.00000
     12       4.8444     -0.00000
     13       6.2010     -0.00000
     14       6.8424     -0.00000
     15       7.2226     -0.00000
     16       8.6720     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9592      1.00000
      2      -1.9359      1.00000
      3      -1.0498      1.00000
      4      -1.0020      1.00000
      5       0.0874      1.00000
      6       0.4560      1.00000
      7       1.7080      1.00000
      8       1.8938      1.00000
      9       2.5302      1.00000
     10       2.5887      1.00001
     11       4.2086     -0.00000
     12       5.0468     -0.00000
     13       5.2513     -0.00000
     14       6.1386     -0.00000
     15       7.0478     -0.00000
     16       7.3399     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9592      1.00000
      2      -1.9359      1.00000
      3      -1.0498      1.00000
      4      -1.0020      1.00000
      5       0.0874      1.00000
      6       0.4560      1.00000
      7       1.7080      1.00000
      8       1.8938      1.00000
      9       2.5302      1.00000
     10       2.5887      1.00001
     11       4.2086     -0.00000
     12       5.0468     -0.00000
     13       5.2513     -0.00000
     14       6.1386     -0.00000
     15       7.0478     -0.00000
     16       7.3399     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9592      1.00000
      2      -1.9359      1.00000
      3      -1.0498      1.00000
      4      -1.0020      1.00000
      5       0.0874      1.00000
      6       0.4560      1.00000
      7       1.7080      1.00000
      8       1.8938      1.00000
      9       2.5302      1.00000
     10       2.5887      1.00001
     11       4.2086     -0.00000
     12       5.0468     -0.00000
     13       5.2513     -0.00000
     14       6.1386     -0.00000
     15       7.0478     -0.00000
     16       7.3399     -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
  8.066  13.769  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.498  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.769  23.498   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.379 -61.630  -0.000  -0.147  -0.000   0.000  -0.013   0.000
-61.630  32.920   0.000   0.069   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.077   0.000  -0.000  -0.322  -0.000   0.000
 -0.147   0.069   0.000   1.758  -0.000  -0.000  -0.269   0.000
 -0.000   0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.013   0.008  -0.000  -0.269   0.000   0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.015   0.008  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.008  -0.004   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     56.4862: real time     56.6874
    FORNL :  cpu time      0.2283: real time      0.2301
    FORCOR:  cpu time      1.2534: real time      1.2565
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.174E-05 -.145E-05 0.182E+03   0.504E-13 0.257E-13 -.181E+03   -.194E-05 0.153E-05 -.118E+01
   0.294E-05 -.127E-05 0.911E+02   -.287E-14 0.249E-14 -.908E+02   -.349E-05 0.150E-05 -.145E+00
   0.220E-05 0.338E-06 -.755E+00   -.134E-12 -.813E-13 0.793E+00   -.274E-05 -.189E-06 -.228E-01
   0.817E-05 0.337E-05 -.928E+02   0.132E-12 0.800E-13 0.924E+02   -.899E-05 -.456E-05 0.486E+00
   0.241E-05 0.129E-05 -.180E+03   -.405E-13 -.235E-13 0.179E+03   -.250E-05 -.741E-06 0.852E+00
 -----------------------------------------------------------------------------------------------
   0.189E-04 0.268E-05 0.217E-01   0.439E-14 0.346E-14 0.284E-13   -.197E-04 -.247E-05 -.933E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.169204
      0.00000      0.00000      2.33311        -0.000000      0.000000      0.119016
      1.42873      0.82488      4.66112        -0.000001     -0.000000      0.013248
      2.85746      1.64976      6.98688        -0.000000     -0.000001      0.021525
      0.00000      0.00000      9.39062         0.000001      0.000001      0.015414
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.012123


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82608514 eV

  energy  without entropy=      -13.82611331  energy(sigma->0) =      -13.82609453
 
 d Force = 0.6651350E-04[ 0.667E-04, 0.663E-04]  d Energy = 0.6250737E-04 0.401E-05
 d Force = 0.4118347E+00[ 0.412E+00, 0.412E+00]  d Ewald  = 0.4118347E+00-0.411E-09


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


    POTLOK:  cpu time      1.2523: real time      1.2555


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.423E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1005
 eigenvalue spectrum of G is  0.1005


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


    WAVPRE:  cpu time      0.0039: real time      0.1724
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0323: real time      0.0324
    POTLOK:  cpu time      1.2560: real time      1.2592
    EDDIAG:  cpu time     78.0614: real time     78.3616
    CHARGE:  cpu time      0.0965: real time      0.0970
 writing wavefunctions
     LOOP+:  cpu time    772.4806: real time    775.9964


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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     77.9667: real time     78.2637
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.3236: real time     79.6796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3536245E-03  (-0.1358403E-02)
 number of electron      15.0000000 magnetization      -0.0016793
 augmentation part       -0.0004684 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.28685180
  -Hartree energ DENC   =      -695.21222536
  -exchange      EXHF   =        33.23923398
  -V(xc)+E(xc)   XCENC  =       -83.55645821
  PAW double counting   =    100124.43412495  -100023.47196209
  entropy T*S    EENTRO =         0.00002129
  eigenvalues    EBANDS =       -35.12671511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82572439 eV

  energy without entropy =      -13.82574569  energy(sigma->0) =      -13.82573149
  exchange ACFDT corr.  =        -0.00634582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7975: real time      0.7992
    TRIAL :  cpu time     77.8783: real time     78.1747
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0973: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.2336: real time     79.5337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7683431E-04  (-0.4497582E-03)
 number of electron      15.0000000 magnetization      -0.0016937
 augmentation part       -0.0004678 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.28685180
  -Hartree energ DENC   =      -695.14897831
  -exchange      EXHF   =        33.23897814
  -V(xc)+E(xc)   XCENC  =       -83.55653432
  PAW double counting   =    100122.66132016  -100021.69914323
  entropy T*S    EENTRO =         0.00001837
  eigenvalues    EBANDS =       -35.18970101
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82580123 eV

  energy without entropy =      -13.82581960  energy(sigma->0) =      -13.82580735
  exchange ACFDT corr.  =        -0.00637224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time     78.0268: real time     78.3223
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.3822: real time     79.6814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2714240E-03  (-0.9928973E-04)
 number of electron      15.0000000 magnetization      -0.0017110
 augmentation part       -0.0004670 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.28685180
  -Hartree energ DENC   =      -695.10939044
  -exchange      EXHF   =        33.23890578
  -V(xc)+E(xc)   XCENC  =       -83.55656853
  PAW double counting   =    100124.32958944  -100023.36740327
  entropy T*S    EENTRO =         0.00002484
  eigenvalues    EBANDS =       -35.22946005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82607265 eV

  energy without entropy =      -13.82609749  energy(sigma->0) =      -13.82608093
  exchange ACFDT corr.  =        -0.00637339  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time     78.0666: real time     78.3627
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.4225: real time     79.7223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8744879E-04  (-0.2437424E-03)
 number of electron      15.0000000 magnetization      -0.0017293
 augmentation part       -0.0004655 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.28685180
  -Hartree energ DENC   =      -695.13018595
  -exchange      EXHF   =        33.23899474
  -V(xc)+E(xc)   XCENC  =       -83.55654244
  PAW double counting   =    100126.74680402  -100025.78461355
  entropy T*S    EENTRO =         0.00002607
  eigenvalues    EBANDS =       -35.20870292
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82598520 eV

  energy without entropy =      -13.82601127  energy(sigma->0) =      -13.82599389
  exchange ACFDT corr.  =        -0.00636381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7987: real time      0.8005
    TRIAL :  cpu time     78.2155: real time     78.5121
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.5721: real time     79.8724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9817382E-04  ( 0.9778794E-05)
 number of electron      15.0000000 magnetization      -0.0017488
 augmentation part       -0.0004646 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.28685180
  -Hartree energ DENC   =      -695.16434439
  -exchange      EXHF   =        33.23905618
  -V(xc)+E(xc)   XCENC  =       -83.55651438
  PAW double counting   =    100127.78864485  -100026.82645272
  entropy T*S    EENTRO =         0.00002465
  eigenvalues    EBANDS =       -35.17473505
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82608337 eV

  energy without entropy =      -13.82610802  energy(sigma->0) =      -13.82609159
  exchange ACFDT corr.  =        -0.00636467  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7983: real time      0.8000
    TRIAL :  cpu time     78.1254: real time     78.4219
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0966: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time     79.4806: real time     79.7808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1645079E-04  (-0.6539931E-04)
 number of electron      15.0000000 magnetization      -0.0017690
 augmentation part       -0.0004641 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.28685180
  -Hartree energ DENC   =      -695.16350779
  -exchange      EXHF   =        33.23905183
  -V(xc)+E(xc)   XCENC  =       -83.55651517
  PAW double counting   =    100128.87425155  -100027.91205907
  entropy T*S    EENTRO =         0.00002325
  eigenvalues    EBANDS =       -35.17554897
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82606692 eV

  energy without entropy =      -13.82609018  energy(sigma->0) =      -13.82607467
  exchange ACFDT corr.  =        -0.00636646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7970: real time      0.7987
    TRIAL :  cpu time     78.0727: real time     78.3700
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.4271: real time     79.7281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350417E-04  (-0.7024141E-05)
 number of electron      15.0000000 magnetization      -0.0017896
 augmentation part       -0.0004634 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.28685180
  -Hartree energ DENC   =      -695.14450154
  -exchange      EXHF   =        33.23902231
  -V(xc)+E(xc)   XCENC  =       -83.55652987
  PAW double counting   =    100130.14256205  -100029.18036582
  entropy T*S    EENTRO =         0.00002175
  eigenvalues    EBANDS =       -35.19452687
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82608043 eV

  energy without entropy =      -13.82610218  energy(sigma->0) =      -13.82608768
  exchange ACFDT corr.  =        -0.00636683  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time     78.1286: real time     78.4265
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.1103: real time     78.4130
    CHARGE:  cpu time      0.0965: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time    157.5933: real time    158.1976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5274484E-05  (-0.8981167E-05)
 number of electron      15.0000000 magnetization      -0.0018106
 augmentation part       -0.0004628 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.28685180
  -Hartree energ DENC   =      -695.13964636
  -exchange      EXHF   =        33.23902562
  -V(xc)+E(xc)   XCENC  =       -83.55653370
  PAW double counting   =    100130.96940522  -100030.00720994
  entropy T*S    EENTRO =         0.00002172
  eigenvalues    EBANDS =       -35.19936939
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82608570 eV

  energy without entropy =      -13.82610742  energy(sigma->0) =      -13.82609294
  exchange ACFDT corr.  =        -0.00636856  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9142


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8770       2 -69.7636       3 -69.8515       4 -69.7816       5 -69.9270
 
 
 
 E-fermi :   3.2689     XC(G=0):  -5.1246     alpha+bet : -8.9779

 Fermi energy:         3.2688656695

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8848      1.00000
      2      -9.9675      1.00000
      3      -8.6247      1.00000
      4      -6.7658      1.00000
      5      -4.3552      1.00000
      6      -1.6019      1.00000
      7       1.5897      1.00000
      8       4.6009     -0.00000
      9       5.4136     -0.00000
     10       7.9238     -0.00000
     11       7.9786     -0.00000
     12      11.8903      0.00000
     13      12.1718      0.00000
     14      16.0742      0.00000
     15      16.0949      0.00000
     16      16.1200      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4154      1.00000
      2      -9.4969      1.00000
      3      -8.1513      1.00000
      4      -6.2893      1.00000
      5      -3.8698      1.00000
      6      -1.1296      1.00000
      7       2.0675      1.00000
      8       5.0092     -0.00000
      9       5.8051     -0.00000
     10       8.2937     -0.00000
     11       8.3431     -0.00000
     12      11.3541      0.00000
     13      11.8500      0.00000
     14      12.2931      0.00000
     15      12.6733      0.00000
     16      13.1871      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4154      1.00000
      2      -9.4969      1.00000
      3      -8.1513      1.00000
      4      -6.2893      1.00000
      5      -3.8698      1.00000
      6      -1.1296      1.00000
      7       2.0675      1.00000
      8       5.0092     -0.00000
      9       5.8051     -0.00000
     10       8.2937     -0.00000
     11       8.3431     -0.00000
     12      11.3541      0.00000
     13      11.8500      0.00000
     14      12.2931      0.00000
     15      12.6733      0.00000
     16      13.1874      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4154      1.00000
      2      -9.4969      1.00000
      3      -8.1513      1.00000
      4      -6.2893      1.00000
      5      -3.8698      1.00000
      6      -1.1296      1.00000
      7       2.0675      1.00000
      8       5.0092     -0.00000
      9       5.8051     -0.00000
     10       8.2937     -0.00000
     11       8.3431     -0.00000
     12      11.3541      0.00000
     13      11.8500      0.00000
     14      12.2931      0.00000
     15      12.6732      0.00000
     16      13.1870      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0060      1.00000
      2      -8.0834      1.00000
      3      -6.7295      1.00000
      4      -4.8595      1.00000
      5      -2.4213      1.00000
      6       0.2745      1.00000
      7       3.3961      0.06352
      8       5.6588     -0.00000
      9       6.5432     -0.00000
     10       6.8907     -0.00000
     11       7.0540     -0.00000
     12       8.0701     -0.00000
     13       9.4006      0.00000
     14       9.5738      0.00000
     15       9.8007      0.00000
     16      11.5838      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0060      1.00000
      2      -8.0834      1.00000
      3      -6.7295      1.00000
      4      -4.8595      1.00000
      5      -2.4213      1.00000
      6       0.2745      1.00000
      7       3.3961      0.06352
      8       5.6588     -0.00000
      9       6.5432     -0.00000
     10       6.8907     -0.00000
     11       7.0540     -0.00000
     12       8.0701     -0.00000
     13       9.4006      0.00000
     14       9.5738      0.00000
     15       9.8007      0.00000
     16      11.5790      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0060      1.00000
      2      -8.0834      1.00000
      3      -6.7295      1.00000
      4      -4.8595      1.00000
      5      -2.4213      1.00000
      6       0.2745      1.00000
      7       3.3961      0.06352
      8       5.6588     -0.00000
      9       6.5432     -0.00000
     10       6.8907     -0.00000
     11       7.0540     -0.00000
     12       8.0701     -0.00000
     13       9.4006      0.00000
     14       9.5738      0.00000
     15       9.8007      0.00000
     16      11.5766      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6488      1.00000
      2      -5.7199      1.00000
      3      -4.3542      1.00000
      4      -2.4897      1.00000
      5      -0.1545      1.00000
      6       0.8836      1.00000
      7       1.8612      1.00000
      8       2.8374      1.00466
      9       3.3887      0.07805
     10       5.0679     -0.00000
     11       5.7907     -0.00000
     12       7.3018     -0.00000
     13       8.3201     -0.00000
     14       8.9467      0.00000
     15       9.5767      0.00000
     16      10.6103      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6488      1.00000
      2      -5.7199      1.00000
      3      -4.3542      1.00000
      4      -2.4897      1.00000
      5      -0.1545      1.00000
      6       0.8836      1.00000
      7       1.8612      1.00000
      8       2.8374      1.00466
      9       3.3887      0.07805
     10       5.0679     -0.00000
     11       5.7907     -0.00000
     12       7.3018     -0.00000
     13       8.3201     -0.00000
     14       8.9467      0.00000
     15       9.5767      0.00000
     16      10.6191      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6488      1.00000
      2      -5.7199      1.00000
      3      -4.3542      1.00000
      4      -2.4897      1.00000
      5      -0.1545      1.00000
      6       0.8836      1.00000
      7       1.8612      1.00000
      8       2.8374      1.00466
      9       3.3887      0.07805
     10       5.0679     -0.00000
     11       5.7907     -0.00000
     12       7.3018     -0.00000
     13       8.3201     -0.00000
     14       8.9467      0.00000
     15       9.5767      0.00000
     16      10.6088      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3428      1.00000
      2      -3.3187      1.00000
      3      -2.4162      1.00000
      4      -2.4123      1.00000
      5      -1.2851      1.00000
      6      -0.8992      1.00000
      7       0.6436      1.00000
      8       1.3769      1.00000
      9       3.3659      0.13759
     10       3.5208     -0.03526
     11       5.6645     -0.00000
     12       6.0103     -0.00000
     13       8.3834     -0.00000
     14       8.8449      0.00000
     15      10.2255      0.00000
     16      10.5176      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3428      1.00000
      2      -3.3187      1.00000
      3      -2.4162      1.00000
      4      -2.4123      1.00000
      5      -1.2851      1.00000
      6      -0.8992      1.00000
      7       0.6436      1.00000
      8       1.3769      1.00000
      9       3.3659      0.13759
     10       3.5208     -0.03526
     11       5.6645     -0.00000
     12       6.0103     -0.00000
     13       8.3834     -0.00000
     14       8.8449      0.00000
     15      10.2255      0.00000
     16      10.5174      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3428      1.00000
      2      -3.3187      1.00000
      3      -2.4162      1.00000
      4      -2.4123      1.00000
      5      -1.2851      1.00000
      6      -0.8992      1.00000
      7       0.6436      1.00000
      8       1.3769      1.00000
      9       3.3659      0.13759
     10       3.5208     -0.03526
     11       5.6645     -0.00000
     12       6.0103     -0.00000
     13       8.3834     -0.00000
     14       8.8449      0.00000
     15      10.2266      0.00000
     16      10.5176      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4762      1.00000
      2      -8.5550      1.00000
      3      -7.2040      1.00000
      4      -5.3364      1.00000
      5      -2.9025      1.00000
      6      -0.1889      1.00000
      7       2.9850      1.03112
      8       5.7723     -0.00000
      9       6.5693     -0.00000
     10       8.5627     -0.00000
     11       8.6821     -0.00000
     12       9.3305      0.00000
     13       9.4702      0.00000
     14       9.7143      0.00000
     15       9.9155      0.00000
     16      10.6270      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4762      1.00000
      2      -8.5550      1.00000
      3      -7.2040      1.00000
      4      -5.3364      1.00000
      5      -2.9025      1.00000
      6      -0.1889      1.00000
      7       2.9850      1.03112
      8       5.7723     -0.00000
      9       6.5693     -0.00000
     10       8.5627     -0.00000
     11       8.6821     -0.00000
     12       9.3305      0.00000
     13       9.4702      0.00000
     14       9.7143      0.00000
     15       9.9155      0.00000
     16      10.6277      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4762      1.00000
      2      -8.5550      1.00000
      3      -7.2040      1.00000
      4      -5.3364      1.00000
      5      -2.9025      1.00000
      6      -0.1889      1.00000
      7       2.9850      1.03112
      8       5.7723     -0.00000
      9       6.5693     -0.00000
     10       8.5627     -0.00000
     11       8.6821     -0.00000
     12       9.3305      0.00000
     13       9.4702      0.00000
     14       9.7143      0.00000
     15       9.9155      0.00000
     16      10.6270      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5952      1.00000
      2      -6.6677      1.00000
      3      -5.3058      1.00000
      4      -3.4342      1.00000
      5      -1.0017      1.00000
      6       1.6080      1.00000
      7       3.5623     -0.02896
      8       4.5119     -0.00000
      9       5.1305     -0.00000
     10       5.9264     -0.00000
     11       6.9438     -0.00000
     12       7.4377     -0.00000
     13       7.8227     -0.00000
     14       8.1541     -0.00000
     15       8.2577     -0.00000
     16       9.2864      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5952      1.00000
      2      -6.6677      1.00000
      3      -5.3058      1.00000
      4      -3.4342      1.00000
      5      -1.0017      1.00000
      6       1.6080      1.00000
      7       3.5623     -0.02896
      8       4.5119     -0.00000
      9       5.1305     -0.00000
     10       5.9264     -0.00000
     11       6.9438     -0.00000
     12       7.4377     -0.00000
     13       7.8227     -0.00000
     14       8.1541     -0.00000
     15       8.2577     -0.00000
     16       9.2863      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5952      1.00000
      2      -6.6677      1.00000
      3      -5.3058      1.00000
      4      -3.4342      1.00000
      5      -1.0017      1.00000
      6       1.6080      1.00000
      7       3.5623     -0.02896
      8       4.5119     -0.00000
      9       5.1305     -0.00000
     10       5.9264     -0.00000
     11       6.9438     -0.00000
     12       7.4377     -0.00000
     13       7.8227     -0.00000
     14       8.1541     -0.00000
     15       8.2577     -0.00000
     16       9.2863      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5952      1.00000
      2      -6.6677      1.00000
      3      -5.3058      1.00000
      4      -3.4342      1.00000
      5      -1.0017      1.00000
      6       1.6080      1.00000
      7       3.5623     -0.02896
      8       4.5119     -0.00000
      9       5.1305     -0.00000
     10       5.9264     -0.00000
     11       6.9438     -0.00000
     12       7.4377     -0.00000
     13       7.8227     -0.00000
     14       8.1541     -0.00000
     15       8.2577     -0.00000
     16       9.8404      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5952      1.00000
      2      -6.6677      1.00000
      3      -5.3058      1.00000
      4      -3.4342      1.00000
      5      -1.0017      1.00000
      6       1.6080      1.00000
      7       3.5623     -0.02896
      8       4.5119     -0.00000
      9       5.1305     -0.00000
     10       5.9264     -0.00000
     11       6.9438     -0.00000
     12       7.4377     -0.00000
     13       7.8227     -0.00000
     14       8.1541     -0.00000
     15       8.2577     -0.00000
     16       9.2863      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5952      1.00000
      2      -6.6677      1.00000
      3      -5.3058      1.00000
      4      -3.4342      1.00000
      5      -1.0017      1.00000
      6       1.6080      1.00000
      7       3.5623     -0.02896
      8       4.5119     -0.00000
      9       5.1305     -0.00000
     10       5.9264     -0.00000
     11       6.9438     -0.00000
     12       7.4377     -0.00000
     13       7.8227     -0.00000
     14       8.1541     -0.00000
     15       8.2577     -0.00000
     16       9.2863      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7606      1.00000
      2      -3.8287      1.00000
      3      -2.4680      1.00000
      4      -0.9973      1.00000
      5      -0.7159      1.00000
      6      -0.0678      1.00000
      7       1.2921      1.00000
      8       2.2151      1.00000
      9       3.3103      0.32641
     10       4.4838     -0.00000
     11       5.4145     -0.00000
     12       6.2570     -0.00000
     13       7.1245     -0.00000
     14       7.7408     -0.00000
     15       8.1484     -0.00000
     16       8.5693     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7606      1.00000
      2      -3.8287      1.00000
      3      -2.4680      1.00000
      4      -0.9973      1.00000
      5      -0.7159      1.00000
      6      -0.0678      1.00000
      7       1.2921      1.00000
      8       2.2151      1.00000
      9       3.3103      0.32642
     10       4.4838     -0.00000
     11       5.4145     -0.00000
     12       6.2570     -0.00000
     13       7.1245     -0.00000
     14       7.7408     -0.00000
     15       8.1484     -0.00000
     16       8.5693     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7606      1.00000
      2      -3.8287      1.00000
      3      -2.4680      1.00000
      4      -0.9973      1.00000
      5      -0.7159      1.00000
      6      -0.0678      1.00000
      7       1.2921      1.00000
      8       2.2151      1.00000
      9       3.3103      0.32641
     10       4.4838     -0.00000
     11       5.4145     -0.00000
     12       6.2570     -0.00000
     13       7.1245     -0.00000
     14       7.7408     -0.00000
     15       8.1484     -0.00000
     16       8.5693     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7606      1.00000
      2      -3.8287      1.00000
      3      -2.4680      1.00000
      4      -0.9973      1.00000
      5      -0.7159      1.00000
      6      -0.0678      1.00000
      7       1.2921      1.00000
      8       2.2151      1.00000
      9       3.3103      0.32641
     10       4.4838     -0.00000
     11       5.4145     -0.00000
     12       6.2570     -0.00000
     13       7.1245     -0.00000
     14       7.7408     -0.00000
     15       8.1484     -0.00000
     16       8.5693     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7606      1.00000
      2      -3.8287      1.00000
      3      -2.4680      1.00000
      4      -0.9973      1.00000
      5      -0.7159      1.00000
      6      -0.0678      1.00000
      7       1.2921      1.00000
      8       2.2151      1.00000
      9       3.3103      0.32641
     10       4.4838     -0.00000
     11       5.4145     -0.00000
     12       6.2570     -0.00000
     13       7.1245     -0.00000
     14       7.7408     -0.00000
     15       8.1484     -0.00000
     16       8.5693     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7606      1.00000
      2      -3.8287      1.00000
      3      -2.4680      1.00000
      4      -0.9973      1.00000
      5      -0.7159      1.00000
      6      -0.0678      1.00000
      7       1.2921      1.00000
      8       2.2151      1.00000
      9       3.3103      0.32642
     10       4.4838     -0.00000
     11       5.4145     -0.00000
     12       6.2570     -0.00000
     13       7.1245     -0.00000
     14       7.7408     -0.00000
     15       8.1484     -0.00000
     16       8.5693     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2410      1.00000
      2      -4.3054      1.00000
      3      -2.9375      1.00000
      4      -1.1005      1.00000
      5       1.1219      1.00000
      6       2.0939      1.00000
      7       2.2637      1.00000
      8       2.9855      1.03127
      9       3.4832     -0.03102
     10       4.2428     -0.00000
     11       4.4866     -0.00000
     12       4.8440     -0.00000
     13       6.2013     -0.00000
     14       6.8430     -0.00000
     15       7.2225     -0.00000
     16       8.6812     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2410      1.00000
      2      -4.3054      1.00000
      3      -2.9375      1.00000
      4      -1.1005      1.00000
      5       1.1219      1.00000
      6       2.0939      1.00000
      7       2.2637      1.00000
      8       2.9855      1.03127
      9       3.4832     -0.03102
     10       4.2428     -0.00000
     11       4.4866     -0.00000
     12       4.8440     -0.00000
     13       6.2013     -0.00000
     14       6.8430     -0.00000
     15       7.2225     -0.00000
     16       8.7055     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2410      1.00000
      2      -4.3054      1.00000
      3      -2.9375      1.00000
      4      -1.1005      1.00000
      5       1.1219      1.00000
      6       2.0939      1.00000
      7       2.2637      1.00000
      8       2.9855      1.03127
      9       3.4832     -0.03102
     10       4.2428     -0.00000
     11       4.4866     -0.00000
     12       4.8440     -0.00000
     13       6.2013     -0.00000
     14       6.8430     -0.00000
     15       7.2225     -0.00000
     16       8.6800     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9575      1.00000
      2      -1.9354      1.00000
      3      -1.0502      1.00000
      4      -1.0016      1.00000
      5       0.0859      1.00000
      6       0.4555      1.00000
      7       1.7097      1.00000
      8       1.8931      1.00000
      9       2.5353      1.00000
     10       2.5843      1.00001
     11       4.2079     -0.00000
     12       5.0484     -0.00000
     13       5.2510     -0.00000
     14       6.1390     -0.00000
     15       7.0485     -0.00000
     16       7.3402     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9575      1.00000
      2      -1.9354      1.00000
      3      -1.0502      1.00000
      4      -1.0016      1.00000
      5       0.0859      1.00000
      6       0.4555      1.00000
      7       1.7097      1.00000
      8       1.8931      1.00000
      9       2.5353      1.00000
     10       2.5843      1.00001
     11       4.2079     -0.00000
     12       5.0484     -0.00000
     13       5.2510     -0.00000
     14       6.1390     -0.00000
     15       7.0485     -0.00000
     16       7.3402     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9575      1.00000
      2      -1.9354      1.00000
      3      -1.0502      1.00000
      4      -1.0016      1.00000
      5       0.0859      1.00000
      6       0.4555      1.00000
      7       1.7097      1.00000
      8       1.8931      1.00000
      9       2.5353      1.00000
     10       2.5843      1.00001
     11       4.2079     -0.00000
     12       5.0484     -0.00000
     13       5.2510     -0.00000
     14       6.1390     -0.00000
     15       7.0485     -0.00000
     16       7.3402     -0.00000
 Fermi energy:         3.2688656695

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8855      1.00000
      2      -9.9682      1.00000
      3      -8.6254      1.00000
      4      -6.7669      1.00000
      5      -4.3559      1.00000
      6      -1.6025      1.00000
      7       1.5891      1.00000
      8       4.6005     -0.00000
      9       5.4135     -0.00000
     10       7.9236     -0.00000
     11       7.9783     -0.00000
     12      11.8900      0.00000
     13      12.1716      0.00000
     14      16.0738      0.00000
     15      16.1064      0.00000
     16      16.1993      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4161      1.00000
      2      -9.4975      1.00000
      3      -8.1521      1.00000
      4      -6.2905      1.00000
      5      -3.8705      1.00000
      6      -1.1302      1.00000
      7       2.0668      1.00000
      8       5.0088     -0.00000
      9       5.8049     -0.00000
     10       8.2935     -0.00000
     11       8.3428     -0.00000
     12      11.3537      0.00000
     13      11.8496      0.00000
     14      12.2928      0.00000
     15      12.6728      0.00000
     16      13.1891      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4161      1.00000
      2      -9.4975      1.00000
      3      -8.1521      1.00000
      4      -6.2905      1.00000
      5      -3.8705      1.00000
      6      -1.1302      1.00000
      7       2.0668      1.00000
      8       5.0088     -0.00000
      9       5.8049     -0.00000
     10       8.2935     -0.00000
     11       8.3428     -0.00000
     12      11.3537      0.00000
     13      11.8496      0.00000
     14      12.2928      0.00000
     15      12.6728      0.00000
     16      13.1880      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4161      1.00000
      2      -9.4975      1.00000
      3      -8.1521      1.00000
      4      -6.2905      1.00000
      5      -3.8705      1.00000
      6      -1.1302      1.00000
      7       2.0668      1.00000
      8       5.0088     -0.00000
      9       5.8049     -0.00000
     10       8.2935     -0.00000
     11       8.3428     -0.00000
     12      11.3537      0.00000
     13      11.8496      0.00000
     14      12.2928      0.00000
     15      12.6728      0.00000
     16      13.1864      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0067      1.00000
      2      -8.0841      1.00000
      3      -6.7302      1.00000
      4      -4.8609      1.00000
      5      -2.4220      1.00000
      6       0.2739      1.00000
      7       3.3955      0.06473
      8       5.6583     -0.00000
      9       6.5427     -0.00000
     10       6.8901     -0.00000
     11       7.0538     -0.00000
     12       8.0693     -0.00000
     13       9.4001      0.00000
     14       9.5732      0.00000
     15       9.8000      0.00000
     16      11.5825      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0067      1.00000
      2      -8.0841      1.00000
      3      -6.7302      1.00000
      4      -4.8609      1.00000
      5      -2.4220      1.00000
      6       0.2739      1.00000
      7       3.3955      0.06473
      8       5.6583     -0.00000
      9       6.5427     -0.00000
     10       6.8901     -0.00000
     11       7.0538     -0.00000
     12       8.0693     -0.00000
     13       9.4001      0.00000
     14       9.5732      0.00000
     15       9.8000      0.00000
     16      11.5757      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0067      1.00000
      2      -8.0841      1.00000
      3      -6.7302      1.00000
      4      -4.8609      1.00000
      5      -2.4220      1.00000
      6       0.2739      1.00000
      7       3.3955      0.06473
      8       5.6583     -0.00000
      9       6.5427     -0.00000
     10       6.8901     -0.00000
     11       7.0538     -0.00000
     12       8.0693     -0.00000
     13       9.4001      0.00000
     14       9.5732      0.00000
     15       9.8000      0.00000
     16      11.7077      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6496      1.00000
      2      -5.7206      1.00000
      3      -4.3550      1.00000
      4      -2.4912      1.00000
      5      -0.1554      1.00000
      6       0.8829      1.00000
      7       1.8605      1.00000
      8       2.8368      1.00461
      9       3.3876      0.08044
     10       5.0661     -0.00000
     11       5.7900     -0.00000
     12       7.3009     -0.00000
     13       8.3197     -0.00000
     14       8.9466      0.00000
     15       9.5761      0.00000
     16      10.6086      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6496      1.00000
      2      -5.7206      1.00000
      3      -4.3550      1.00000
      4      -2.4912      1.00000
      5      -0.1554      1.00000
      6       0.8829      1.00000
      7       1.8605      1.00000
      8       2.8368      1.00461
      9       3.3876      0.08044
     10       5.0661     -0.00000
     11       5.7900     -0.00000
     12       7.3009     -0.00000
     13       8.3197     -0.00000
     14       8.9466      0.00000
     15       9.5761      0.00000
     16      10.6208      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6496      1.00000
      2      -5.7206      1.00000
      3      -4.3550      1.00000
      4      -2.4912      1.00000
      5      -0.1554      1.00000
      6       0.8829      1.00000
      7       1.8605      1.00000
      8       2.8368      1.00461
      9       3.3876      0.08044
     10       5.0661     -0.00000
     11       5.7900     -0.00000
     12       7.3009     -0.00000
     13       8.3197     -0.00000
     14       8.9466      0.00000
     15       9.5761      0.00000
     16      10.6084      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3435      1.00000
      2      -3.3194      1.00000
      3      -2.4171      1.00000
      4      -2.4131      1.00000
      5      -1.2861      1.00000
      6      -0.9001      1.00000
      7       0.6422      1.00000
      8       1.3748      1.00000
      9       3.3644      0.14165
     10       3.5202     -0.03529
     11       5.6635     -0.00000
     12       6.0098     -0.00000
     13       8.3826     -0.00000
     14       8.8445      0.00000
     15      10.2251      0.00000
     16      10.5169      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3435      1.00000
      2      -3.3194      1.00000
      3      -2.4171      1.00000
      4      -2.4131      1.00000
      5      -1.2861      1.00000
      6      -0.9001      1.00000
      7       0.6422      1.00000
      8       1.3748      1.00000
      9       3.3644      0.14165
     10       3.5202     -0.03529
     11       5.6635     -0.00000
     12       6.0098     -0.00000
     13       8.3826     -0.00000
     14       8.8445      0.00000
     15      10.2250      0.00000
     16      10.5169      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3435      1.00000
      2      -3.3194      1.00000
      3      -2.4171      1.00000
      4      -2.4131      1.00000
      5      -1.2861      1.00000
      6      -0.9001      1.00000
      7       0.6422      1.00000
      8       1.3748      1.00000
      9       3.3644      0.14165
     10       3.5202     -0.03529
     11       5.6635     -0.00000
     12       6.0098     -0.00000
     13       8.3826     -0.00000
     14       8.8445      0.00000
     15      10.2399      0.00000
     16      10.5180      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4769      1.00000
      2      -8.5557      1.00000
      3      -7.2047      1.00000
      4      -5.3377      1.00000
      5      -2.9033      1.00000
      6      -0.1895      1.00000
      7       2.9843      1.03101
      8       5.7719     -0.00000
      9       6.5692     -0.00000
     10       8.5622     -0.00000
     11       8.6818     -0.00000
     12       9.3301      0.00000
     13       9.4696      0.00000
     14       9.7138      0.00000
     15       9.9151      0.00000
     16      10.6264      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4769      1.00000
      2      -8.5557      1.00000
      3      -7.2047      1.00000
      4      -5.3377      1.00000
      5      -2.9033      1.00000
      6      -0.1895      1.00000
      7       2.9843      1.03101
      8       5.7719     -0.00000
      9       6.5692     -0.00000
     10       8.5622     -0.00000
     11       8.6818     -0.00000
     12       9.3301      0.00000
     13       9.4696      0.00000
     14       9.7138      0.00000
     15       9.9151      0.00000
     16      10.6326      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4769      1.00000
      2      -8.5557      1.00000
      3      -7.2047      1.00000
      4      -5.3377      1.00000
      5      -2.9033      1.00000
      6      -0.1895      1.00000
      7       2.9843      1.03101
      8       5.7719     -0.00000
      9       6.5692     -0.00000
     10       8.5622     -0.00000
     11       8.6818     -0.00000
     12       9.3301      0.00000
     13       9.4696      0.00000
     14       9.7138      0.00000
     15       9.9151      0.00000
     16      10.6276      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5959      1.00000
      2      -6.6684      1.00000
      3      -5.3066      1.00000
      4      -3.4357      1.00000
      5      -1.0025      1.00000
      6       1.6073      1.00000
      7       3.5617     -0.02908
      8       4.5114     -0.00000
      9       5.1298     -0.00000
     10       5.9255     -0.00000
     11       6.9432     -0.00000
     12       7.4364     -0.00000
     13       7.8222     -0.00000
     14       8.1537     -0.00000
     15       8.2573     -0.00000
     16       9.2882      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5959      1.00000
      2      -6.6684      1.00000
      3      -5.3066      1.00000
      4      -3.4357      1.00000
      5      -1.0025      1.00000
      6       1.6073      1.00000
      7       3.5617     -0.02908
      8       4.5114     -0.00000
      9       5.1298     -0.00000
     10       5.9255     -0.00000
     11       6.9432     -0.00000
     12       7.4364     -0.00000
     13       7.8222     -0.00000
     14       8.1537     -0.00000
     15       8.2573     -0.00000
     16       9.2858      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5959      1.00000
      2      -6.6684      1.00000
      3      -5.3066      1.00000
      4      -3.4357      1.00000
      5      -1.0025      1.00000
      6       1.6073      1.00000
      7       3.5617     -0.02908
      8       4.5114     -0.00000
      9       5.1298     -0.00000
     10       5.9255     -0.00000
     11       6.9432     -0.00000
     12       7.4364     -0.00000
     13       7.8222     -0.00000
     14       8.1537     -0.00000
     15       8.2573     -0.00000
     16       9.2982      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5959      1.00000
      2      -6.6684      1.00000
      3      -5.3066      1.00000
      4      -3.4357      1.00000
      5      -1.0025      1.00000
      6       1.6073      1.00000
      7       3.5617     -0.02908
      8       4.5114     -0.00000
      9       5.1298     -0.00000
     10       5.9255     -0.00000
     11       6.9432     -0.00000
     12       7.4364     -0.00000
     13       7.8222     -0.00000
     14       8.1537     -0.00000
     15       8.2573     -0.00000
     16       9.2858      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5959      1.00000
      2      -6.6684      1.00000
      3      -5.3066      1.00000
      4      -3.4357      1.00000
      5      -1.0025      1.00000
      6       1.6073      1.00000
      7       3.5617     -0.02908
      8       4.5114     -0.00000
      9       5.1298     -0.00000
     10       5.9255     -0.00000
     11       6.9432     -0.00000
     12       7.4364     -0.00000
     13       7.8222     -0.00000
     14       8.1537     -0.00000
     15       8.2573     -0.00000
     16       9.2857      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5959      1.00000
      2      -6.6684      1.00000
      3      -5.3066      1.00000
      4      -3.4357      1.00000
      5      -1.0025      1.00000
      6       1.6073      1.00000
      7       3.5617     -0.02908
      8       4.5114     -0.00000
      9       5.1298     -0.00000
     10       5.9255     -0.00000
     11       6.9432     -0.00000
     12       7.4364     -0.00000
     13       7.8222     -0.00000
     14       8.1537     -0.00000
     15       8.2573     -0.00000
     16       9.2981      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7613      1.00000
      2      -3.8295      1.00000
      3      -2.4688      1.00000
      4      -0.9980      1.00000
      5      -0.7174      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2141      1.00000
      9       3.3084      0.33343
     10       4.4830     -0.00000
     11       5.4137     -0.00000
     12       6.2564     -0.00000
     13       7.1239     -0.00000
     14       7.7401     -0.00000
     15       8.1477     -0.00000
     16       8.5686     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7613      1.00000
      2      -3.8295      1.00000
      3      -2.4688      1.00000
      4      -0.9980      1.00000
      5      -0.7174      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2141      1.00000
      9       3.3084      0.33343
     10       4.4830     -0.00000
     11       5.4137     -0.00000
     12       6.2564     -0.00000
     13       7.1239     -0.00000
     14       7.7401     -0.00000
     15       8.1477     -0.00000
     16       8.5686     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7613      1.00000
      2      -3.8295      1.00000
      3      -2.4688      1.00000
      4      -0.9980      1.00000
      5      -0.7174      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2141      1.00000
      9       3.3084      0.33343
     10       4.4830     -0.00000
     11       5.4137     -0.00000
     12       6.2564     -0.00000
     13       7.1239     -0.00000
     14       7.7401     -0.00000
     15       8.1477     -0.00000
     16       8.5686     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7613      1.00000
      2      -3.8295      1.00000
      3      -2.4688      1.00000
      4      -0.9980      1.00000
      5      -0.7174      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2141      1.00000
      9       3.3084      0.33343
     10       4.4830     -0.00000
     11       5.4137     -0.00000
     12       6.2564     -0.00000
     13       7.1239     -0.00000
     14       7.7401     -0.00000
     15       8.1477     -0.00000
     16       8.5686     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7613      1.00000
      2      -3.8295      1.00000
      3      -2.4688      1.00000
      4      -0.9980      1.00000
      5      -0.7174      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2141      1.00000
      9       3.3084      0.33343
     10       4.4830     -0.00000
     11       5.4137     -0.00000
     12       6.2564     -0.00000
     13       7.1239     -0.00000
     14       7.7401     -0.00000
     15       8.1477     -0.00000
     16       8.5686     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7613      1.00000
      2      -3.8295      1.00000
      3      -2.4688      1.00000
      4      -0.9980      1.00000
      5      -0.7174      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2141      1.00000
      9       3.3084      0.33343
     10       4.4830     -0.00000
     11       5.4137     -0.00000
     12       6.2564     -0.00000
     13       7.1239     -0.00000
     14       7.7401     -0.00000
     15       8.1477     -0.00000
     16       8.5686     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2417      1.00000
      2      -4.3062      1.00000
      3      -2.9383      1.00000
      4      -1.1020      1.00000
      5       1.1211      1.00000
      6       2.0933      1.00000
      7       2.2631      1.00000
      8       2.9849      1.03117
      9       3.4826     -0.03085
     10       4.2422     -0.00000
     11       4.4855     -0.00000
     12       4.8430     -0.00000
     13       6.2000     -0.00000
     14       6.8416     -0.00000
     15       7.2218     -0.00000
     16       8.6770     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2417      1.00000
      2      -4.3062      1.00000
      3      -2.9383      1.00000
      4      -1.1020      1.00000
      5       1.1211      1.00000
      6       2.0933      1.00000
      7       2.2631      1.00000
      8       2.9849      1.03117
      9       3.4826     -0.03085
     10       4.2422     -0.00000
     11       4.4855     -0.00000
     12       4.8430     -0.00000
     13       6.2000     -0.00000
     14       6.8416     -0.00000
     15       7.2218     -0.00000
     16       8.6737     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2417      1.00000
      2      -4.3062      1.00000
      3      -2.9383      1.00000
      4      -1.1020      1.00000
      5       1.1211      1.00000
      6       2.0933      1.00000
      7       2.2631      1.00000
      8       2.9849      1.03117
      9       3.4826     -0.03085
     10       4.2422     -0.00000
     11       4.4855     -0.00000
     12       4.8430     -0.00000
     13       6.2000     -0.00000
     14       6.8416     -0.00000
     15       7.2218     -0.00000
     16       8.6718     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9582      1.00000
      2      -1.9361      1.00000
      3      -1.0509      1.00000
      4      -1.0024      1.00000
      5       0.0851      1.00000
      6       0.4546      1.00000
      7       1.7090      1.00000
      8       1.8918      1.00000
      9       2.5338      1.00000
     10       2.5835      1.00001
     11       4.2071     -0.00000
     12       5.0473     -0.00000
     13       5.2503     -0.00000
     14       6.1376     -0.00000
     15       7.0477     -0.00000
     16       7.3396     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9582      1.00000
      2      -1.9361      1.00000
      3      -1.0509      1.00000
      4      -1.0024      1.00000
      5       0.0851      1.00000
      6       0.4546      1.00000
      7       1.7090      1.00000
      8       1.8918      1.00000
      9       2.5338      1.00000
     10       2.5835      1.00001
     11       4.2071     -0.00000
     12       5.0473     -0.00000
     13       5.2503     -0.00000
     14       6.1376     -0.00000
     15       7.0477     -0.00000
     16       7.3396     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9582      1.00000
      2      -1.9361      1.00000
      3      -1.0509      1.00000
      4      -1.0024      1.00000
      5       0.0851      1.00000
      6       0.4546      1.00000
      7       1.7090      1.00000
      8       1.8918      1.00000
      9       2.5338      1.00000
     10       2.5835      1.00001
     11       4.2071     -0.00000
     12       5.0473     -0.00000
     13       5.2503     -0.00000
     14       6.1376     -0.00000
     15       7.0477     -0.00000
     16       7.3396     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.768  23.496   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.496   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.376 -61.628  -0.000  -0.147   0.000   0.000  -0.013   0.000
-61.628  32.919   0.000   0.069  -0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.077  -0.000  -0.000  -0.322   0.000   0.000
 -0.147   0.069  -0.000   1.758  -0.000   0.000  -0.269   0.000
  0.000  -0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
  0.000  -0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.017   0.009  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.009  -0.005   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time     56.4583: real time     56.6611
    FORNL :  cpu time      0.2280: real time      0.2297
    FORCOR:  cpu time      1.2513: real time      1.2545
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.231E-06 0.328E-07 0.182E+03   0.501E-13 0.259E-13 -.181E+03   -.294E-06 -.158E-06 -.118E+01
   0.795E-06 -.156E-05 0.911E+02   0.252E-14 0.100E-14 -.908E+02   -.661E-06 0.231E-05 -.145E+00
   -.693E-06 0.661E-06 -.749E+00   -.142E-12 -.748E-13 0.794E+00   0.524E-06 -.492E-06 -.224E-01
   0.117E-05 -.137E-05 -.928E+02   0.136E-12 0.744E-13 0.924E+02   -.109E-05 0.216E-05 0.485E+00
   0.557E-06 0.131E-05 -.180E+03   -.423E-13 -.230E-13 0.179E+03   -.437E-06 -.174E-05 0.851E+00
 -----------------------------------------------------------------------------------------------
   0.254E-05 -.788E-06 0.401E-01   0.439E-14 0.346E-14 -.284E-13   -.195E-05 0.209E-05 -.114E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.173243
      0.00000      0.00000      2.33311         0.000000      0.000001      0.122875
      1.42873      0.82488      4.66104        -0.000001     -0.000000      0.017840
      2.85746      1.64976      6.98680        -0.000000      0.000000      0.022069
      0.00000      0.00000      9.39055         0.000001     -0.000000      0.010460
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.028582


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82608570 eV

  energy  without entropy=      -13.82610742  energy(sigma->0) =      -13.82609294
 
 d Force =-0.3847467E-05[-0.387E-05,-0.382E-05]  d Energy = 0.5646046E-06-0.441E-05
 d Force =-0.2002656E-01[-0.200E-01,-0.200E-01]  d Ewald  =-0.2002656E-01-0.324E-11


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


    POTLOK:  cpu time      1.2585: real time      1.2616


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.441E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0241
 eigenvalue spectrum of G is  0.0241


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


    WAVPRE:  cpu time      0.0039: real time      0.0426
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0322: real time      0.0323
    POTLOK:  cpu time      1.2561: real time      1.2593
    EDDIAG:  cpu time     78.1817: real time     78.4840
    CHARGE:  cpu time      0.0968: real time      0.0973
 writing wavefunctions
     LOOP+:  cpu time    852.5152: real time    855.9828


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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7986: real time      0.8003
    TRIAL :  cpu time     78.0083: real time     78.3049
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.3657: real time     79.7342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1802772E-02  (-0.6869146E-02)
 number of electron      15.0000000 magnetization      -0.0019503
 augmentation part       -0.0004648 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.95915411
  -exchange      EXHF   =        33.23843133
  -V(xc)+E(xc)   XCENC  =       -83.55672402
  PAW double counting   =    100128.61903096  -100027.65681352
  entropy T*S    EENTRO =        -0.00006250
  eigenvalues    EBANDS =       -35.13276093
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82427766 eV

  energy without entropy =      -13.82421516  energy(sigma->0) =      -13.82425682
  exchange ACFDT corr.  =        -0.00641978  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7980: real time      0.7997
    TRIAL :  cpu time     78.0678: real time     78.3632
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0975: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     79.4241: real time     79.7231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3731961E-03  (-0.2317298E-02)
 number of electron      15.0000000 magnetization      -0.0019674
 augmentation part       -0.0004675 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.92575954
  -exchange      EXHF   =        33.23805771
  -V(xc)+E(xc)   XCENC  =       -83.55681450
  PAW double counting   =    100122.31745949  -100021.35521627
  entropy T*S    EENTRO =        -0.00006325
  eigenvalues    EBANDS =       -35.16606138
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82465085 eV

  energy without entropy =      -13.82458761  energy(sigma->0) =      -13.82462977
  exchange ACFDT corr.  =        -0.00646198  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time     77.9777: real time     78.2711
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.3346: real time     79.6316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1400342E-02  (-0.4912521E-03)
 number of electron      15.0000000 magnetization      -0.0019878
 augmentation part       -0.0004701 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.87960078
  -exchange      EXHF   =        33.23791249
  -V(xc)+E(xc)   XCENC  =       -83.55688180
  PAW double counting   =    100121.63624811  -100020.67397454
  entropy T*S    EENTRO =        -0.00005611
  eigenvalues    EBANDS =       -35.21343756
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82605119 eV

  energy without entropy =      -13.82599509  energy(sigma->0) =      -13.82603249
  exchange ACFDT corr.  =        -0.00650427  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7980: real time      0.7997
    TRIAL :  cpu time     78.0563: real time     78.3504
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.4117: real time     79.7095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4470049E-03  (-0.1241642E-02)
 number of electron      15.0000000 magnetization      -0.0020088
 augmentation part       -0.0004702 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.88453652
  -exchange      EXHF   =        33.23792836
  -V(xc)+E(xc)   XCENC  =       -83.55688778
  PAW double counting   =    100122.05910476  -100021.09686358
  entropy T*S    EENTRO =        -0.00006120
  eigenvalues    EBANDS =       -35.20803947
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82560419 eV

  energy without entropy =      -13.82554299  energy(sigma->0) =      -13.82558379
  exchange ACFDT corr.  =        -0.00644638  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7969: real time      0.7986
    TRIAL :  cpu time     78.0849: real time     78.3799
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.4390: real time     79.7377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5003417E-03  ( 0.4835775E-04)
 number of electron      15.0000000 magnetization      -0.0020313
 augmentation part       -0.0004705 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.91970522
  -exchange      EXHF   =        33.23791822
  -V(xc)+E(xc)   XCENC  =       -83.55687472
  PAW double counting   =    100120.20132548  -100019.23906734
  entropy T*S    EENTRO =        -0.00006504
  eigenvalues    EBANDS =       -35.17338588
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82610453 eV

  energy without entropy =      -13.82603949  energy(sigma->0) =      -13.82608285
  exchange ACFDT corr.  =        -0.00645527  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7959: real time      0.7977
    TRIAL :  cpu time     78.0386: real time     78.3350
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.3921: real time     79.6923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8123398E-04  (-0.3305190E-03)
 number of electron      15.0000000 magnetization      -0.0020550
 augmentation part       -0.0004709 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.92132809
  -exchange      EXHF   =        33.23790113
  -V(xc)+E(xc)   XCENC  =       -83.55687668
  PAW double counting   =    100120.06505631  -100019.10280082
  entropy T*S    EENTRO =        -0.00006569
  eigenvalues    EBANDS =       -35.17165625
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82602330 eV

  energy without entropy =      -13.82595761  energy(sigma->0) =      -13.82600140
  exchange ACFDT corr.  =        -0.00646000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7995: real time      0.8012
    TRIAL :  cpu time     77.7796: real time     78.0751
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0964: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time     79.1361: real time     79.4353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6751405E-04  (-0.3721646E-04)
 number of electron      15.0000000 magnetization      -0.0020790
 augmentation part       -0.0004703 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.90170333
  -exchange      EXHF   =        33.23789028
  -V(xc)+E(xc)   XCENC  =       -83.55688768
  PAW double counting   =    100121.46056413  -100020.49830681
  entropy T*S    EENTRO =        -0.00006880
  eigenvalues    EBANDS =       -35.19132786
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82609081 eV

  energy without entropy =      -13.82602201  energy(sigma->0) =      -13.82606788
  exchange ACFDT corr.  =        -0.00645819  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7986: real time      0.8003
    TRIAL :  cpu time     77.9700: real time     78.2644
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0968: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time     79.3255: real time     79.6235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2799416E-04  (-0.4499980E-04)
 number of electron      15.0000000 magnetization      -0.0021033
 augmentation part       -0.0004693 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.89890882
  -exchange      EXHF   =        33.23788271
  -V(xc)+E(xc)   XCENC  =       -83.55688846
  PAW double counting   =    100122.33126048  -100021.36899226
  entropy T*S    EENTRO =        -0.00007101
  eigenvalues    EBANDS =       -35.19414981
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82611881 eV

  energy without entropy =      -13.82604779  energy(sigma->0) =      -13.82609513
  exchange ACFDT corr.  =        -0.00646177  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time     77.9585: real time     78.2549
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0967: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time     79.3138: real time     79.6139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8550966E-05  (-0.3668453E-04)
 number of electron      15.0000000 magnetization      -0.0021281
 augmentation part       -0.0004686 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.90714523
  -exchange      EXHF   =        33.23789104
  -V(xc)+E(xc)   XCENC  =       -83.55688158
  PAW double counting   =    100123.34178014  -100022.37952588
  entropy T*S    EENTRO =        -0.00007063
  eigenvalues    EBANDS =       -35.18590387
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82611025 eV

  energy without entropy =      -13.82603963  energy(sigma->0) =      -13.82608671
  exchange ACFDT corr.  =        -0.00646508  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7967: real time      0.7984
    TRIAL :  cpu time     77.8137: real time     78.1096
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.1682: real time     79.4678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1848478E-04  (-0.2392582E-06)
 number of electron      15.0000000 magnetization      -0.0021530
 augmentation part       -0.0004679 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.90960329
  -exchange      EXHF   =        33.23790862
  -V(xc)+E(xc)   XCENC  =       -83.55687718
  PAW double counting   =    100124.83444543  -100023.87218719
  entropy T*S    EENTRO =        -0.00007133
  eigenvalues    EBANDS =       -35.18349064
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82612874 eV

  energy without entropy =      -13.82605741  energy(sigma->0) =      -13.82610496
  exchange ACFDT corr.  =        -0.00646400  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7996: real time      0.8013
    TRIAL :  cpu time     78.0664: real time     78.3638
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.4244: real time     79.7255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4772257E-05  (-0.1358060E-04)
 number of electron      15.0000000 magnetization      -0.0021782
 augmentation part       -0.0004671 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.90786123
  -exchange      EXHF   =        33.23790789
  -V(xc)+E(xc)   XCENC  =       -83.55687849
  PAW double counting   =    100126.07006939  -100025.10780707
  entropy T*S    EENTRO =        -0.00007333
  eigenvalues    EBANDS =       -35.18522927
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82612397 eV

  energy without entropy =      -13.82605063  energy(sigma->0) =      -13.82609952
  exchange ACFDT corr.  =        -0.00646434  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time     78.2129: real time     78.5090
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.0198: real time     78.3192
    CHARGE:  cpu time      0.0984: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time    157.5876: real time    158.1866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4389753E-05  ( 0.1198470E-07)
 number of electron      15.0000000 magnetization      -0.0022037
 augmentation part       -0.0004664 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.04236189
  -Hartree energ DENC   =      -694.90650280
  -exchange      EXHF   =        33.23789072
  -V(xc)+E(xc)   XCENC  =       -83.55688170
  PAW double counting   =    100126.97042291  -100026.00816275
  entropy T*S    EENTRO =        -0.00007433
  eigenvalues    EBANDS =       -35.18657182
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82612836 eV

  energy without entropy =      -13.82605402  energy(sigma->0) =      -13.82610358
  exchange ACFDT corr.  =        -0.00646683  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0098


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8931       2 -69.7735       3 -69.8496       4 -69.7698       5 -69.9122
 
 
 
 E-fermi :   3.2691     XC(G=0):  -5.1247     alpha+bet : -8.9779

 Fermi energy:         3.2690564452

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8832      1.00000
      2      -9.9669      1.00000
      3      -8.6234      1.00000
      4      -6.7645      1.00000
      5      -4.3556      1.00000
      6      -1.6018      1.00000
      7       1.5889      1.00000
      8       4.6005     -0.00000
      9       5.4127     -0.00000
     10       7.9231     -0.00000
     11       7.9781     -0.00000
     12      11.8900      0.00000
     13      12.1714      0.00000
     14      16.0760      0.00000
     15      16.0889      0.00000
     16      16.1048      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4138      1.00000
      2      -9.4962      1.00000
      3      -8.1501      1.00000
      4      -6.2880      1.00000
      5      -3.8702      1.00000
      6      -1.1294      1.00000
      7       2.0667      1.00000
      8       5.0088     -0.00000
      9       5.8041     -0.00000
     10       8.2930     -0.00000
     11       8.3427     -0.00000
     12      11.3553      0.00000
     13      11.8505      0.00000
     14      12.2929      0.00000
     15      12.6732      0.00000
     16      13.1881      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4138      1.00000
      2      -9.4962      1.00000
      3      -8.1501      1.00000
      4      -6.2880      1.00000
      5      -3.8702      1.00000
      6      -1.1294      1.00000
      7       2.0667      1.00000
      8       5.0088     -0.00000
      9       5.8041     -0.00000
     10       8.2930     -0.00000
     11       8.3427     -0.00000
     12      11.3553      0.00000
     13      11.8505      0.00000
     14      12.2929      0.00000
     15      12.6732      0.00000
     16      13.1882      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4138      1.00000
      2      -9.4962      1.00000
      3      -8.1501      1.00000
      4      -6.2880      1.00000
      5      -3.8702      1.00000
      6      -1.1294      1.00000
      7       2.0667      1.00000
      8       5.0088     -0.00000
      9       5.8041     -0.00000
     10       8.2930     -0.00000
     11       8.3427     -0.00000
     12      11.3553      0.00000
     13      11.8505      0.00000
     14      12.2929      0.00000
     15      12.6732      0.00000
     16      13.1880      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0044      1.00000
      2      -8.0827      1.00000
      3      -6.7282      1.00000
      4      -4.8582      1.00000
      5      -2.4217      1.00000
      6       0.2747      1.00000
      7       3.3954      0.06613
      8       5.6593     -0.00000
      9       6.5434     -0.00000
     10       6.8911     -0.00000
     11       7.0535     -0.00000
     12       8.0714     -0.00000
     13       9.4006      0.00000
     14       9.5740      0.00000
     15       9.8009      0.00000
     16      11.5822      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0044      1.00000
      2      -8.0827      1.00000
      3      -6.7282      1.00000
      4      -4.8582      1.00000
      5      -2.4217      1.00000
      6       0.2747      1.00000
      7       3.3954      0.06613
      8       5.6593     -0.00000
      9       6.5434     -0.00000
     10       6.8911     -0.00000
     11       7.0535     -0.00000
     12       8.0714     -0.00000
     13       9.4006      0.00000
     14       9.5740      0.00000
     15       9.8009      0.00000
     16      11.5783      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0044      1.00000
      2      -8.0827      1.00000
      3      -6.7282      1.00000
      4      -4.8582      1.00000
      5      -2.4217      1.00000
      6       0.2747      1.00000
      7       3.3954      0.06613
      8       5.6593     -0.00000
      9       6.5434     -0.00000
     10       6.8911     -0.00000
     11       7.0535     -0.00000
     12       8.0714     -0.00000
     13       9.4006      0.00000
     14       9.5740      0.00000
     15       9.8009      0.00000
     16      11.5764      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.7192      1.00000
      3      -4.3528      1.00000
      4      -2.4881      1.00000
      5      -0.1547      1.00000
      6       0.8851      1.00000
      7       1.8617      1.00000
      8       2.8373      1.00464
      9       3.3903      0.07796
     10       5.0695     -0.00000
     11       5.7901     -0.00000
     12       7.3016     -0.00000
     13       8.3197     -0.00000
     14       8.9458      0.00000
     15       9.5770      0.00000
     16      10.6110      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.7192      1.00000
      3      -4.3528      1.00000
      4      -2.4881      1.00000
      5      -0.1547      1.00000
      6       0.8851      1.00000
      7       1.8617      1.00000
      8       2.8373      1.00464
      9       3.3903      0.07796
     10       5.0695     -0.00000
     11       5.7901     -0.00000
     12       7.3016     -0.00000
     13       8.3197     -0.00000
     14       8.9458      0.00000
     15       9.5770      0.00000
     16      10.6149      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6472      1.00000
      2      -5.7192      1.00000
      3      -4.3528      1.00000
      4      -2.4881      1.00000
      5      -0.1547      1.00000
      6       0.8851      1.00000
      7       1.8617      1.00000
      8       2.8373      1.00464
      9       3.3903      0.07796
     10       5.0695     -0.00000
     11       5.7901     -0.00000
     12       7.3016     -0.00000
     13       8.3197     -0.00000
     14       8.9458      0.00000
     15       9.5770      0.00000
     16      10.6101      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3415      1.00000
      2      -3.3168      1.00000
      3      -2.4160      1.00000
      4      -2.4113      1.00000
      5      -1.2834      1.00000
      6      -0.8980      1.00000
      7       0.6451      1.00000
      8       1.3783      1.00000
      9       3.3657      0.13918
     10       3.5204     -0.03530
     11       5.6649     -0.00000
     12       6.0104     -0.00000
     13       8.3828     -0.00000
     14       8.8447      0.00000
     15      10.2269      0.00000
     16      10.5175      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3415      1.00000
      2      -3.3168      1.00000
      3      -2.4160      1.00000
      4      -2.4113      1.00000
      5      -1.2834      1.00000
      6      -0.8980      1.00000
      7       0.6451      1.00000
      8       1.3783      1.00000
      9       3.3657      0.13918
     10       3.5204     -0.03530
     11       5.6649     -0.00000
     12       6.0104     -0.00000
     13       8.3828     -0.00000
     14       8.8447      0.00000
     15      10.2269      0.00000
     16      10.5174      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3415      1.00000
      2      -3.3168      1.00000
      3      -2.4160      1.00000
      4      -2.4113      1.00000
      5      -1.2834      1.00000
      6      -0.8980      1.00000
      7       0.6451      1.00000
      8       1.3783      1.00000
      9       3.3657      0.13917
     10       3.5204     -0.03530
     11       5.6649     -0.00000
     12       6.0104     -0.00000
     13       8.3828     -0.00000
     14       8.8447      0.00000
     15      10.2271      0.00000
     16      10.5174      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4746      1.00000
      2      -8.5543      1.00000
      3      -7.2027      1.00000
      4      -5.3351      1.00000
      5      -2.9030      1.00000
      6      -0.1887      1.00000
      7       2.9842      1.03086
      8       5.7718     -0.00000
      9       6.5684     -0.00000
     10       8.5630     -0.00000
     11       8.6828     -0.00000
     12       9.3317      0.00000
     13       9.4690      0.00000
     14       9.7163      0.00000
     15       9.9150      0.00000
     16      10.6290      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4746      1.00000
      2      -8.5543      1.00000
      3      -7.2027      1.00000
      4      -5.3351      1.00000
      5      -2.9030      1.00000
      6      -0.1887      1.00000
      7       2.9842      1.03086
      8       5.7718     -0.00000
      9       6.5684     -0.00000
     10       8.5630     -0.00000
     11       8.6828     -0.00000
     12       9.3317      0.00000
     13       9.4690      0.00000
     14       9.7163      0.00000
     15       9.9150      0.00000
     16      10.6294      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4746      1.00000
      2      -8.5543      1.00000
      3      -7.2027      1.00000
      4      -5.3351      1.00000
      5      -2.9030      1.00000
      6      -0.1887      1.00000
      7       2.9842      1.03086
      8       5.7718     -0.00000
      9       6.5684     -0.00000
     10       8.5630     -0.00000
     11       8.6828     -0.00000
     12       9.3317      0.00000
     13       9.4690      0.00000
     14       9.7163      0.00000
     15       9.9150      0.00000
     16      10.6290      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5935      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4328      1.00000
      5      -1.0021      1.00000
      6       1.6083      1.00000
      7       3.5636     -0.02878
      8       4.5118     -0.00000
      9       5.1306     -0.00000
     10       5.9278     -0.00000
     11       6.9444     -0.00000
     12       7.4389     -0.00000
     13       7.8233     -0.00000
     14       8.1540     -0.00000
     15       8.2577     -0.00000
     16       9.2872      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5935      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4328      1.00000
      5      -1.0021      1.00000
      6       1.6083      1.00000
      7       3.5636     -0.02878
      8       4.5118     -0.00000
      9       5.1306     -0.00000
     10       5.9278     -0.00000
     11       6.9444     -0.00000
     12       7.4389     -0.00000
     13       7.8233     -0.00000
     14       8.1540     -0.00000
     15       8.2577     -0.00000
     16       9.2872      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5935      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4328      1.00000
      5      -1.0021      1.00000
      6       1.6083      1.00000
      7       3.5636     -0.02878
      8       4.5118     -0.00000
      9       5.1306     -0.00000
     10       5.9278     -0.00000
     11       6.9444     -0.00000
     12       7.4389     -0.00000
     13       7.8233     -0.00000
     14       8.1540     -0.00000
     15       8.2577     -0.00000
     16       9.2872      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5935      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4328      1.00000
      5      -1.0021      1.00000
      6       1.6083      1.00000
      7       3.5636     -0.02878
      8       4.5118     -0.00000
      9       5.1306     -0.00000
     10       5.9278     -0.00000
     11       6.9444     -0.00000
     12       7.4389     -0.00000
     13       7.8233     -0.00000
     14       8.1540     -0.00000
     15       8.2577     -0.00000
     16       9.8000      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5935      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4328      1.00000
      5      -1.0021      1.00000
      6       1.6083      1.00000
      7       3.5636     -0.02878
      8       4.5118     -0.00000
      9       5.1306     -0.00000
     10       5.9278     -0.00000
     11       6.9444     -0.00000
     12       7.4389     -0.00000
     13       7.8233     -0.00000
     14       8.1540     -0.00000
     15       8.2577     -0.00000
     16       9.2872      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5935      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4328      1.00000
      5      -1.0021      1.00000
      6       1.6083      1.00000
      7       3.5636     -0.02878
      8       4.5118     -0.00000
      9       5.1306     -0.00000
     10       5.9278     -0.00000
     11       6.9444     -0.00000
     12       7.4389     -0.00000
     13       7.8233     -0.00000
     14       8.1540     -0.00000
     15       8.2577     -0.00000
     16       9.2872      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7590      1.00000
      2      -3.8280      1.00000
      3      -2.4666      1.00000
      4      -0.9960      1.00000
      5      -0.7140      1.00000
      6      -0.0671      1.00000
      7       1.2931      1.00000
      8       2.2150      1.00000
      9       3.3120      0.32361
     10       4.4841     -0.00000
     11       5.4148     -0.00000
     12       6.2580     -0.00000
     13       7.1244     -0.00000
     14       7.7409     -0.00000
     15       8.1480     -0.00000
     16       8.5708     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7590      1.00000
      2      -3.8280      1.00000
      3      -2.4666      1.00000
      4      -0.9960      1.00000
      5      -0.7140      1.00000
      6      -0.0671      1.00000
      7       1.2931      1.00000
      8       2.2150      1.00000
      9       3.3120      0.32361
     10       4.4841     -0.00000
     11       5.4148     -0.00000
     12       6.2580     -0.00000
     13       7.1244     -0.00000
     14       7.7409     -0.00000
     15       8.1480     -0.00000
     16       8.5708     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7590      1.00000
      2      -3.8280      1.00000
      3      -2.4666      1.00000
      4      -0.9960      1.00000
      5      -0.7140      1.00000
      6      -0.0671      1.00000
      7       1.2931      1.00000
      8       2.2150      1.00000
      9       3.3120      0.32361
     10       4.4841     -0.00000
     11       5.4148     -0.00000
     12       6.2580     -0.00000
     13       7.1244     -0.00000
     14       7.7409     -0.00000
     15       8.1480     -0.00000
     16       8.5708     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7590      1.00000
      2      -3.8280      1.00000
      3      -2.4666      1.00000
      4      -0.9960      1.00000
      5      -0.7140      1.00000
      6      -0.0671      1.00000
      7       1.2931      1.00000
      8       2.2150      1.00000
      9       3.3120      0.32361
     10       4.4841     -0.00000
     11       5.4148     -0.00000
     12       6.2580     -0.00000
     13       7.1244     -0.00000
     14       7.7409     -0.00000
     15       8.1480     -0.00000
     16       8.5708     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7590      1.00000
      2      -3.8280      1.00000
      3      -2.4666      1.00000
      4      -0.9960      1.00000
      5      -0.7140      1.00000
      6      -0.0671      1.00000
      7       1.2931      1.00000
      8       2.2150      1.00000
      9       3.3120      0.32361
     10       4.4841     -0.00000
     11       5.4148     -0.00000
     12       6.2580     -0.00000
     13       7.1244     -0.00000
     14       7.7409     -0.00000
     15       8.1480     -0.00000
     16       8.5708     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7590      1.00000
      2      -3.8280      1.00000
      3      -2.4666      1.00000
      4      -0.9960      1.00000
      5      -0.7140      1.00000
      6      -0.0671      1.00000
      7       1.2931      1.00000
      8       2.2150      1.00000
      9       3.3120      0.32361
     10       4.4841     -0.00000
     11       5.4148     -0.00000
     12       6.2580     -0.00000
     13       7.1244     -0.00000
     14       7.7409     -0.00000
     15       8.1480     -0.00000
     16       8.5708     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2394      1.00000
      2      -4.3048      1.00000
      3      -2.9361      1.00000
      4      -1.0990      1.00000
      5       1.1218      1.00000
      6       2.0953      1.00000
      7       2.2656      1.00000
      8       2.9865      1.03129
      9       3.4827     -0.03090
     10       4.2440     -0.00000
     11       4.4875     -0.00000
     12       4.8452     -0.00000
     13       6.2027     -0.00000
     14       6.8443     -0.00000
     15       7.2222     -0.00000
     16       8.6795     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2394      1.00000
      2      -4.3048      1.00000
      3      -2.9361      1.00000
      4      -1.0990      1.00000
      5       1.1218      1.00000
      6       2.0953      1.00000
      7       2.2656      1.00000
      8       2.9865      1.03129
      9       3.4827     -0.03090
     10       4.2440     -0.00000
     11       4.4875     -0.00000
     12       4.8452     -0.00000
     13       6.2027     -0.00000
     14       6.8443     -0.00000
     15       7.2222     -0.00000
     16       8.7018     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2394      1.00000
      2      -4.3048      1.00000
      3      -2.9361      1.00000
      4      -1.0990      1.00000
      5       1.1218      1.00000
      6       2.0953      1.00000
      7       2.2656      1.00000
      8       2.9865      1.03129
      9       3.4827     -0.03090
     10       4.2440     -0.00000
     11       4.4875     -0.00000
     12       4.8452     -0.00000
     13       6.2027     -0.00000
     14       6.8443     -0.00000
     15       7.2222     -0.00000
     16       8.6781     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9563      1.00000
      2      -1.9334      1.00000
      3      -1.0491      1.00000
      4      -1.0014      1.00000
      5       0.0877      1.00000
      6       0.4567      1.00000
      7       1.7108      1.00000
      8       1.8952      1.00000
      9       2.5341      1.00000
     10       2.5874      1.00001
     11       4.2089     -0.00000
     12       5.0477     -0.00000
     13       5.2512     -0.00000
     14       6.1406     -0.00000
     15       7.0488     -0.00000
     16       7.3404     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9563      1.00000
      2      -1.9334      1.00000
      3      -1.0491      1.00000
      4      -1.0014      1.00000
      5       0.0877      1.00000
      6       0.4567      1.00000
      7       1.7108      1.00000
      8       1.8952      1.00000
      9       2.5341      1.00000
     10       2.5874      1.00001
     11       4.2089     -0.00000
     12       5.0477     -0.00000
     13       5.2512     -0.00000
     14       6.1406     -0.00000
     15       7.0488     -0.00000
     16       7.3404     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9563      1.00000
      2      -1.9334      1.00000
      3      -1.0491      1.00000
      4      -1.0014      1.00000
      5       0.0877      1.00000
      6       0.4567      1.00000
      7       1.7108      1.00000
      8       1.8952      1.00000
      9       2.5341      1.00000
     10       2.5874      1.00001
     11       4.2089     -0.00000
     12       5.0477     -0.00000
     13       5.2512     -0.00000
     14       6.1406     -0.00000
     15       7.0488     -0.00000
     16       7.3404     -0.00000
 Fermi energy:         3.2690564452

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8841      1.00000
      2      -9.9677      1.00000
      3      -8.6242      1.00000
      4      -6.7659      1.00000
      5      -4.3565      1.00000
      6      -1.6025      1.00000
      7       1.5881      1.00000
      8       4.6000     -0.00000
      9       5.4125     -0.00000
     10       7.9229     -0.00000
     11       7.9778     -0.00000
     12      11.8897      0.00000
     13      12.1710      0.00000
     14      16.0756      0.00000
     15      16.0984      0.00000
     16      16.1569      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4146      1.00000
      2      -9.4970      1.00000
      3      -8.1509      1.00000
      4      -6.2895      1.00000
      5      -3.8711      1.00000
      6      -1.1302      1.00000
      7       2.0659      1.00000
      8       5.0083     -0.00000
      9       5.8039     -0.00000
     10       8.2928     -0.00000
     11       8.3423     -0.00000
     12      11.3547      0.00000
     13      11.8500      0.00000
     14      12.2926      0.00000
     15      12.6727      0.00000
     16      13.1890      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4146      1.00000
      2      -9.4970      1.00000
      3      -8.1509      1.00000
      4      -6.2895      1.00000
      5      -3.8711      1.00000
      6      -1.1302      1.00000
      7       2.0659      1.00000
      8       5.0083     -0.00000
      9       5.8039     -0.00000
     10       8.2928     -0.00000
     11       8.3423     -0.00000
     12      11.3547      0.00000
     13      11.8500      0.00000
     14      12.2926      0.00000
     15      12.6727      0.00000
     16      13.1883      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4146      1.00000
      2      -9.4970      1.00000
      3      -8.1509      1.00000
      4      -6.2895      1.00000
      5      -3.8711      1.00000
      6      -1.1302      1.00000
      7       2.0659      1.00000
      8       5.0083     -0.00000
      9       5.8039     -0.00000
     10       8.2928     -0.00000
     11       8.3423     -0.00000
     12      11.3547      0.00000
     13      11.8500      0.00000
     14      12.2926      0.00000
     15      12.6727      0.00000
     16      13.1873      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0052      1.00000
      2      -8.0836      1.00000
      3      -6.7291      1.00000
      4      -4.8598      1.00000
      5      -2.4226      1.00000
      6       0.2740      1.00000
      7       3.3947      0.06764
      8       5.6587     -0.00000
      9       6.5428     -0.00000
     10       6.8903     -0.00000
     11       7.0532     -0.00000
     12       8.0705     -0.00000
     13       9.4000      0.00000
     14       9.5733      0.00000
     15       9.8000      0.00000
     16      11.5809      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0052      1.00000
      2      -8.0836      1.00000
      3      -6.7291      1.00000
      4      -4.8598      1.00000
      5      -2.4226      1.00000
      6       0.2740      1.00000
      7       3.3947      0.06764
      8       5.6587     -0.00000
      9       6.5428     -0.00000
     10       6.8903     -0.00000
     11       7.0532     -0.00000
     12       8.0705     -0.00000
     13       9.4000      0.00000
     14       9.5733      0.00000
     15       9.8000      0.00000
     16      11.5754      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0052      1.00000
      2      -8.0836      1.00000
      3      -6.7291      1.00000
      4      -4.8598      1.00000
      5      -2.4226      1.00000
      6       0.2740      1.00000
      7       3.3947      0.06764
      8       5.6587     -0.00000
      9       6.5428     -0.00000
     10       6.8903     -0.00000
     11       7.0532     -0.00000
     12       8.0705     -0.00000
     13       9.4000      0.00000
     14       9.5733      0.00000
     15       9.8000      0.00000
     16      11.7050      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6481      1.00000
      2      -5.7201      1.00000
      3      -4.3539      1.00000
      4      -2.4900      1.00000
      5      -0.1558      1.00000
      6       0.8843      1.00000
      7       1.8610      1.00000
      8       2.8365      1.00458
      9       3.3889      0.08086
     10       5.0674     -0.00000
     11       5.7893     -0.00000
     12       7.3005     -0.00000
     13       8.3191     -0.00000
     14       8.9457      0.00000
     15       9.5763      0.00000
     16      10.6097      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6481      1.00000
      2      -5.7201      1.00000
      3      -4.3539      1.00000
      4      -2.4900      1.00000
      5      -0.1558      1.00000
      6       0.8843      1.00000
      7       1.8610      1.00000
      8       2.8365      1.00458
      9       3.3889      0.08086
     10       5.0674     -0.00000
     11       5.7893     -0.00000
     12       7.3005     -0.00000
     13       8.3191     -0.00000
     14       8.9457      0.00000
     15       9.5763      0.00000
     16      10.6152      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6481      1.00000
      2      -5.7201      1.00000
      3      -4.3539      1.00000
      4      -2.4900      1.00000
      5      -0.1558      1.00000
      6       0.8843      1.00000
      7       1.8610      1.00000
      8       2.8365      1.00458
      9       3.3889      0.08086
     10       5.0674     -0.00000
     11       5.7893     -0.00000
     12       7.3005     -0.00000
     13       8.3191     -0.00000
     14       8.9457      0.00000
     15       9.5763      0.00000
     16      10.6095      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3424      1.00000
      2      -3.3177      1.00000
      3      -2.4170      1.00000
      4      -2.4122      1.00000
      5      -1.2845      1.00000
      6      -0.8991      1.00000
      7       0.6434      1.00000
      8       1.3758      1.00000
      9       3.3639      0.14415
     10       3.5197     -0.03533
     11       5.6637     -0.00000
     12       6.0098     -0.00000
     13       8.3818     -0.00000
     14       8.8442      0.00000
     15      10.2264      0.00000
     16      10.5168      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3424      1.00000
      2      -3.3177      1.00000
      3      -2.4170      1.00000
      4      -2.4122      1.00000
      5      -1.2845      1.00000
      6      -0.8991      1.00000
      7       0.6434      1.00000
      8       1.3758      1.00000
      9       3.3639      0.14415
     10       3.5197     -0.03533
     11       5.6637     -0.00000
     12       6.0098     -0.00000
     13       8.3818     -0.00000
     14       8.8442      0.00000
     15      10.2263      0.00000
     16      10.5168      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3424      1.00000
      2      -3.3177      1.00000
      3      -2.4170      1.00000
      4      -2.4122      1.00000
      5      -1.2845      1.00000
      6      -0.8991      1.00000
      7       0.6434      1.00000
      8       1.3758      1.00000
      9       3.3639      0.14415
     10       3.5197     -0.03533
     11       5.6637     -0.00000
     12       6.0098     -0.00000
     13       8.3818     -0.00000
     14       8.8442      0.00000
     15      10.2294      0.00000
     16      10.5172      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4755      1.00000
      2      -8.5552      1.00000
      3      -7.2036      1.00000
      4      -5.3366      1.00000
      5      -2.9039      1.00000
      6      -0.1895      1.00000
      7       2.9834      1.03071
      8       5.7714     -0.00000
      9       6.5682     -0.00000
     10       8.5625     -0.00000
     11       8.6825     -0.00000
     12       9.3311      0.00000
     13       9.4683      0.00000
     14       9.7157      0.00000
     15       9.9145      0.00000
     16      10.6283      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4755      1.00000
      2      -8.5552      1.00000
      3      -7.2036      1.00000
      4      -5.3366      1.00000
      5      -2.9039      1.00000
      6      -0.1895      1.00000
      7       2.9834      1.03071
      8       5.7714     -0.00000
      9       6.5682     -0.00000
     10       8.5625     -0.00000
     11       8.6825     -0.00000
     12       9.3311      0.00000
     13       9.4683      0.00000
     14       9.7157      0.00000
     15       9.9145      0.00000
     16      10.6321      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4755      1.00000
      2      -8.5552      1.00000
      3      -7.2036      1.00000
      4      -5.3366      1.00000
      5      -2.9039      1.00000
      6      -0.1895      1.00000
      7       2.9834      1.03071
      8       5.7714     -0.00000
      9       6.5682     -0.00000
     10       8.5625     -0.00000
     11       8.6825     -0.00000
     12       9.3311      0.00000
     13       9.4683      0.00000
     14       9.7157      0.00000
     15       9.9145      0.00000
     16      10.6289      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5944      1.00000
      2      -6.6678      1.00000
      3      -5.3054      1.00000
      4      -3.4345      1.00000
      5      -1.0031      1.00000
      6       1.6075      1.00000
      7       3.5629     -0.02892
      8       4.5111     -0.00000
      9       5.1297     -0.00000
     10       5.9268     -0.00000
     11       6.9437     -0.00000
     12       7.4373     -0.00000
     13       7.8226     -0.00000
     14       8.1535     -0.00000
     15       8.2572     -0.00000
     16       9.2878      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5944      1.00000
      2      -6.6678      1.00000
      3      -5.3054      1.00000
      4      -3.4345      1.00000
      5      -1.0031      1.00000
      6       1.6075      1.00000
      7       3.5629     -0.02892
      8       4.5111     -0.00000
      9       5.1297     -0.00000
     10       5.9268     -0.00000
     11       6.9437     -0.00000
     12       7.4373     -0.00000
     13       7.8226     -0.00000
     14       8.1535     -0.00000
     15       8.2572     -0.00000
     16       9.2865      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5944      1.00000
      2      -6.6678      1.00000
      3      -5.3054      1.00000
      4      -3.4345      1.00000
      5      -1.0031      1.00000
      6       1.6075      1.00000
      7       3.5629     -0.02892
      8       4.5111     -0.00000
      9       5.1297     -0.00000
     10       5.9268     -0.00000
     11       6.9437     -0.00000
     12       7.4373     -0.00000
     13       7.8226     -0.00000
     14       8.1535     -0.00000
     15       8.2572     -0.00000
     16       9.2907      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5944      1.00000
      2      -6.6678      1.00000
      3      -5.3054      1.00000
      4      -3.4345      1.00000
      5      -1.0031      1.00000
      6       1.6075      1.00000
      7       3.5629     -0.02892
      8       4.5111     -0.00000
      9       5.1297     -0.00000
     10       5.9268     -0.00000
     11       6.9437     -0.00000
     12       7.4373     -0.00000
     13       7.8226     -0.00000
     14       8.1535     -0.00000
     15       8.2572     -0.00000
     16       9.2865      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5944      1.00000
      2      -6.6678      1.00000
      3      -5.3054      1.00000
      4      -3.4345      1.00000
      5      -1.0031      1.00000
      6       1.6075      1.00000
      7       3.5629     -0.02892
      8       4.5111     -0.00000
      9       5.1297     -0.00000
     10       5.9268     -0.00000
     11       6.9437     -0.00000
     12       7.4373     -0.00000
     13       7.8226     -0.00000
     14       8.1535     -0.00000
     15       8.2572     -0.00000
     16       9.2865      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5944      1.00000
      2      -6.6678      1.00000
      3      -5.3054      1.00000
      4      -3.4345      1.00000
      5      -1.0031      1.00000
      6       1.6075      1.00000
      7       3.5629     -0.02892
      8       4.5111     -0.00000
      9       5.1297     -0.00000
     10       5.9268     -0.00000
     11       6.9437     -0.00000
     12       7.4373     -0.00000
     13       7.8226     -0.00000
     14       8.1535     -0.00000
     15       8.2572     -0.00000
     16       9.2924      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7599      1.00000
      2      -3.8289      1.00000
      3      -2.4677      1.00000
      4      -0.9969      1.00000
      5      -0.7158      1.00000
      6      -0.0681      1.00000
      7       1.2922      1.00000
      8       2.2138      1.00000
      9       3.3097      0.33212
     10       4.4832     -0.00000
     11       5.4137     -0.00000
     12       6.2573     -0.00000
     13       7.1238     -0.00000
     14       7.7401     -0.00000
     15       8.1472     -0.00000
     16       8.5700     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7599      1.00000
      2      -3.8289      1.00000
      3      -2.4677      1.00000
      4      -0.9969      1.00000
      5      -0.7158      1.00000
      6      -0.0681      1.00000
      7       1.2922      1.00000
      8       2.2138      1.00000
      9       3.3097      0.33212
     10       4.4832     -0.00000
     11       5.4137     -0.00000
     12       6.2573     -0.00000
     13       7.1238     -0.00000
     14       7.7401     -0.00000
     15       8.1472     -0.00000
     16       8.5700     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7599      1.00000
      2      -3.8289      1.00000
      3      -2.4677      1.00000
      4      -0.9969      1.00000
      5      -0.7158      1.00000
      6      -0.0681      1.00000
      7       1.2922      1.00000
      8       2.2138      1.00000
      9       3.3097      0.33212
     10       4.4832     -0.00000
     11       5.4137     -0.00000
     12       6.2573     -0.00000
     13       7.1238     -0.00000
     14       7.7401     -0.00000
     15       8.1472     -0.00000
     16       8.5700     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7599      1.00000
      2      -3.8289      1.00000
      3      -2.4677      1.00000
      4      -0.9969      1.00000
      5      -0.7158      1.00000
      6      -0.0681      1.00000
      7       1.2922      1.00000
      8       2.2138      1.00000
      9       3.3097      0.33212
     10       4.4832     -0.00000
     11       5.4137     -0.00000
     12       6.2573     -0.00000
     13       7.1238     -0.00000
     14       7.7401     -0.00000
     15       8.1472     -0.00000
     16       8.5700     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7599      1.00000
      2      -3.8289      1.00000
      3      -2.4677      1.00000
      4      -0.9969      1.00000
      5      -0.7158      1.00000
      6      -0.0681      1.00000
      7       1.2922      1.00000
      8       2.2138      1.00000
      9       3.3097      0.33212
     10       4.4832     -0.00000
     11       5.4137     -0.00000
     12       6.2573     -0.00000
     13       7.1238     -0.00000
     14       7.7401     -0.00000
     15       8.1472     -0.00000
     16       8.5700     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7599      1.00000
      2      -3.8289      1.00000
      3      -2.4677      1.00000
      4      -0.9969      1.00000
      5      -0.7158      1.00000
      6      -0.0681      1.00000
      7       1.2922      1.00000
      8       2.2138      1.00000
      9       3.3097      0.33212
     10       4.4832     -0.00000
     11       5.4137     -0.00000
     12       6.2573     -0.00000
     13       7.1238     -0.00000
     14       7.7401     -0.00000
     15       8.1472     -0.00000
     16       8.5700     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2403      1.00000
      2      -4.3057      1.00000
      3      -2.9371      1.00000
      4      -1.1008      1.00000
      5       1.1208      1.00000
      6       2.0945      1.00000
      7       2.2648      1.00000
      8       2.9858      1.03116
      9       3.4819     -0.03069
     10       4.2434     -0.00000
     11       4.4862     -0.00000
     12       4.8440     -0.00000
     13       6.2012     -0.00000
     14       6.8425     -0.00000
     15       7.2213     -0.00000
     16       8.6751     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2403      1.00000
      2      -4.3057      1.00000
      3      -2.9371      1.00000
      4      -1.1008      1.00000
      5       1.1208      1.00000
      6       2.0945      1.00000
      7       2.2648      1.00000
      8       2.9858      1.03116
      9       3.4819     -0.03069
     10       4.2434     -0.00000
     11       4.4862     -0.00000
     12       4.8440     -0.00000
     13       6.2012     -0.00000
     14       6.8425     -0.00000
     15       7.2213     -0.00000
     16       8.6721     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2403      1.00000
      2      -4.3057      1.00000
      3      -2.9371      1.00000
      4      -1.1008      1.00000
      5       1.1208      1.00000
      6       2.0945      1.00000
      7       2.2648      1.00000
      8       2.9858      1.03116
      9       3.4819     -0.03069
     10       4.2434     -0.00000
     11       4.4862     -0.00000
     12       4.8440     -0.00000
     13       6.2012     -0.00000
     14       6.8425     -0.00000
     15       7.2213     -0.00000
     16       8.6705     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9572      1.00000
      2      -1.9343      1.00000
      3      -1.0500      1.00000
      4      -1.0024      1.00000
      5       0.0867      1.00000
      6       0.4557      1.00000
      7       1.7100      1.00000
      8       1.8937      1.00000
      9       2.5323      1.00000
     10       2.5864      1.00001
     11       4.2080     -0.00000
     12       5.0464     -0.00000
     13       5.2504     -0.00000
     14       6.1389     -0.00000
     15       7.0478     -0.00000
     16       7.3397     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9572      1.00000
      2      -1.9343      1.00000
      3      -1.0500      1.00000
      4      -1.0024      1.00000
      5       0.0867      1.00000
      6       0.4557      1.00000
      7       1.7100      1.00000
      8       1.8937      1.00000
      9       2.5323      1.00000
     10       2.5864      1.00001
     11       4.2080     -0.00000
     12       5.0464     -0.00000
     13       5.2504     -0.00000
     14       6.1389     -0.00000
     15       7.0478     -0.00000
     16       7.3397     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9572      1.00000
      2      -1.9343      1.00000
      3      -1.0500      1.00000
      4      -1.0024      1.00000
      5       0.0867      1.00000
      6       0.4557      1.00000
      7       1.7100      1.00000
      8       1.8937      1.00000
      9       2.5323      1.00000
     10       2.5864      1.00001
     11       4.2080     -0.00000
     12       5.0464     -0.00000
     13       5.2504     -0.00000
     14       6.1389     -0.00000
     15       7.0478     -0.00000
     16       7.3397     -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
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.498   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.769  23.498   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.374 -61.627   0.000  -0.147  -0.000  -0.000  -0.013   0.000
-61.627  32.918  -0.000   0.069   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.077  -0.000  -0.000  -0.322   0.000   0.000
 -0.147   0.069  -0.000   1.758  -0.000   0.000  -0.269   0.000
 -0.000   0.000  -0.000  -0.000   2.077   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.013   0.008   0.000  -0.269   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.021   0.011   0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.011  -0.006  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time     56.5959: real time     56.7992
    FORNL :  cpu time      0.2274: real time      0.2292
    FORCOR:  cpu time      1.2537: real time      1.2568
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.941E-06 -.719E-06 0.182E+03   0.504E-13 0.261E-13 -.181E+03   -.125E-05 0.774E-06 -.118E+01
   0.194E-05 -.283E-05 0.911E+02   -.539E-15 0.701E-14 -.908E+02   -.230E-05 0.349E-05 -.140E+00
   0.820E-06 -.973E-06 -.744E+00   -.139E-12 -.849E-13 0.783E+00   -.124E-05 0.135E-05 -.246E-01
   0.389E-05 -.307E-05 -.928E+02   0.133E-12 0.779E-13 0.924E+02   -.423E-05 0.342E-05 0.481E+00
   0.852E-06 0.706E-06 -.180E+03   -.395E-13 -.226E-13 0.179E+03   -.115E-05 -.657E-06 0.853E+00
 -----------------------------------------------------------------------------------------------
   0.899E-05 -.727E-05 0.231E-01   0.439E-14 0.346E-14 0.000E+00   -.102E-04 0.837E-05 -.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.168539
      0.00000      0.00000      2.33311         0.000000      0.000001      0.122096
      1.42873      0.82488      4.66177        -0.000001     -0.000001      0.012182
      2.85746      1.64976      6.98791         0.000001      0.000000      0.018900
      0.00000      0.00000      9.39134         0.000000      0.000000      0.015361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.011845


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82612836 eV

  energy  without entropy=      -13.82605402  energy(sigma->0) =      -13.82610358
 
 d Force = 0.4392417E-04[ 0.420E-04, 0.458E-04]  d Energy = 0.4265392E-04 0.127E-05
 d Force = 0.2444899E+00[ 0.244E+00, 0.245E+00]  d Ewald  = 0.2444899E+00-0.199E-09


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


    POTLOK:  cpu time      1.2605: real time      1.2637


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.358E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3793
 eigenvalue spectrum of G is  0.3012  6.4574


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


    WAVPRE:  cpu time      0.0040: real time      0.0472
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0353: real time      0.0354
    POTLOK:  cpu time      1.2584: real time      1.2615
    EDDIAG:  cpu time     78.1834: real time     78.4838
    CHARGE:  cpu time      0.0978: real time      0.0984
 writing wavefunctions
     LOOP+:  cpu time   1169.5508: real time   1174.2058


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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     78.1017: real time     78.3972
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.4597: real time     80.3725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2742720E-02  (-0.3671834E-02)
 number of electron      15.0000000 magnetization      -0.0023763
 augmentation part       -0.0005275 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -693.28384649
  -exchange      EXHF   =        33.23194050
  -V(xc)+E(xc)   XCENC  =       -83.55870856
  PAW double counting   =    100029.51593270   -99928.55296942
  entropy T*S    EENTRO =        -0.00069639
  eigenvalues    EBANDS =       -34.76788547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82338125 eV

  energy without entropy =      -13.82268485  energy(sigma->0) =      -13.82314912
  exchange ACFDT corr.  =        -0.00703897  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7992: real time      0.8009
    TRIAL :  cpu time     78.1898: real time     78.4848
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.5471: real time     79.8457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9170768E-03  (-0.1802698E-02)
 number of electron      15.0000000 magnetization      -0.0023972
 augmentation part       -0.0005330 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.93307973
  -exchange      EXHF   =        33.23011159
  -V(xc)+E(xc)   XCENC  =       -83.55932272
  PAW double counting   =    100012.81979724   -99911.85681496
  entropy T*S    EENTRO =        -0.00073329
  eigenvalues    EBANDS =       -35.11706763
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82429832 eV

  energy without entropy =      -13.82356504  energy(sigma->0) =      -13.82405389
  exchange ACFDT corr.  =        -0.00712647  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4612
    SETDIJ:  cpu time      0.8014: real time      0.8031
    TRIAL :  cpu time     78.2623: real time     78.5564
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.6243: real time     79.9219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244141E-02  (-0.7412099E-03)
 number of electron      15.0000000 magnetization      -0.0024219
 augmentation part       -0.0005381 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.74096131
  -exchange      EXHF   =        33.22872554
  -V(xc)+E(xc)   XCENC  =       -83.55980493
  PAW double counting   =    100001.50095660   -99900.53797374
  entropy T*S    EENTRO =        -0.00073096
  eigenvalues    EBANDS =       -35.30852561
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82554247 eV

  energy without entropy =      -13.82481151  energy(sigma->0) =      -13.82529881
  exchange ACFDT corr.  =        -0.00715539  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4599
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time     78.2141: real time     78.5008
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.5716: real time     79.8620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2598089E-03  (-0.7805499E-03)
 number of electron      15.0000000 magnetization      -0.0024480
 augmentation part       -0.0005420 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.82070055
  -exchange      EXHF   =        33.22832601
  -V(xc)+E(xc)   XCENC  =       -83.55993627
  PAW double counting   =     99998.18037834   -99897.21749404
  entropy T*S    EENTRO =        -0.00073499
  eigenvalues    EBANDS =       -35.22841909
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82580227 eV

  energy without entropy =      -13.82506728  energy(sigma->0) =      -13.82555728
  exchange ACFDT corr.  =        -0.00714589  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time     78.1936: real time     78.4809
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.5509: real time     79.8417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3914696E-03  (-0.1007644E-03)
 number of electron      15.0000000 magnetization      -0.0024754
 augmentation part       -0.0005442 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.94277501
  -exchange      EXHF   =        33.22837232
  -V(xc)+E(xc)   XCENC  =       -83.55990328
  PAW double counting   =     99999.00562927   -99898.04282597
  entropy T*S    EENTRO =        -0.00075299
  eigenvalues    EBANDS =       -35.10673035
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82619374 eV

  energy without entropy =      -13.82544075  energy(sigma->0) =      -13.82594275
  exchange ACFDT corr.  =        -0.00717249  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      0.8018: real time      0.8034
    TRIAL :  cpu time     78.1229: real time     78.4071
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.4832: real time     79.7708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6359467E-04  (-0.1859023E-03)
 number of electron      15.0000000 magnetization      -0.0025036
 augmentation part       -0.0005436 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.94371754
  -exchange      EXHF   =        33.22841117
  -V(xc)+E(xc)   XCENC  =       -83.55988751
  PAW double counting   =    100004.21915428   -99903.25635716
  entropy T*S    EENTRO =        -0.00077426
  eigenvalues    EBANDS =       -35.10588186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82625734 eV

  energy without entropy =      -13.82548307  energy(sigma->0) =      -13.82599925
  exchange ACFDT corr.  =        -0.00716960  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7997: real time      0.8013
    TRIAL :  cpu time     78.2033: real time     78.4874
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0976: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     79.5610: real time     79.8486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6595987E-04  (-0.5234232E-04)
 number of electron      15.0000000 magnetization      -0.0025321
 augmentation part       -0.0005400 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.88593954
  -exchange      EXHF   =        33.22838928
  -V(xc)+E(xc)   XCENC  =       -83.55990112
  PAW double counting   =    100012.71110150   -99911.74833942
  entropy T*S    EENTRO =        -0.00078996
  eigenvalues    EBANDS =       -35.16363401
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82632330 eV

  energy without entropy =      -13.82553333  energy(sigma->0) =      -13.82605998
  exchange ACFDT corr.  =        -0.00718710  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4594
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time     78.1414: real time     78.4224
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.4997: real time     79.7841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4019631E-04  (-0.3687877E-04)
 number of electron      15.0000000 magnetization      -0.0025609
 augmentation part       -0.0005351 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.87150184
  -exchange      EXHF   =        33.22840881
  -V(xc)+E(xc)   XCENC  =       -83.55989046
  PAW double counting   =    100021.72873045   -99920.76599039
  entropy T*S    EENTRO =        -0.00079796
  eigenvalues    EBANDS =       -35.17810438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82636349 eV

  energy without entropy =      -13.82556553  energy(sigma->0) =      -13.82609751
  exchange ACFDT corr.  =        -0.00720237  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4594
    SETDIJ:  cpu time      0.8009: real time      0.8025
    TRIAL :  cpu time     78.2176: real time     78.5106
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.5770: real time     79.8733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1410496E-04  (-0.3088523E-04)
 number of electron      15.0000000 magnetization      -0.0025900
 augmentation part       -0.0005297 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.89770799
  -exchange      EXHF   =        33.22846644
  -V(xc)+E(xc)   XCENC  =       -83.55986553
  PAW double counting   =    100030.60629080   -99929.64353474
  entropy T*S    EENTRO =        -0.00080427
  eigenvalues    EBANDS =       -35.15200289
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82637760 eV

  energy without entropy =      -13.82557333  energy(sigma->0) =      -13.82610951
  exchange ACFDT corr.  =        -0.00721040  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7970: real time      0.7986
    TRIAL :  cpu time     78.1913: real time     78.4961
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.5455: real time     79.8538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1925815E-04  (-0.7778154E-05)
 number of electron      15.0000000 magnetization      -0.0026193
 augmentation part       -0.0005243 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.91384308
  -exchange      EXHF   =        33.22847911
  -V(xc)+E(xc)   XCENC  =       -83.55986136
  PAW double counting   =    100039.23807195   -99938.27527315
  entropy T*S    EENTRO =        -0.00081412
  eigenvalues    EBANDS =       -35.13594033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82639686 eV

  energy without entropy =      -13.82558274  energy(sigma->0) =      -13.82612549
  exchange ACFDT corr.  =        -0.00721483  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     78.1149: real time     78.4192
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time     78.1383: real time     78.4465
    CHARGE:  cpu time      0.0968: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time    157.6088: real time    158.2250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5062547E-05  (-0.9716523E-05)
 number of electron      15.0000000 magnetization      -0.0026488
 augmentation part       -0.0005193 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.01139003
  -Hartree energ DENC   =      -692.90539385
  -exchange      EXHF   =        33.22834867
  -V(xc)+E(xc)   XCENC  =       -83.55988148
  PAW double counting   =    100047.01094275   -99946.04813244
  entropy T*S    EENTRO =        -0.00082492
  eigenvalues    EBANDS =       -35.14431635
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82640192 eV

  energy without entropy =      -13.82557700  energy(sigma->0) =      -13.82612695
  exchange ACFDT corr.  =        -0.00722331  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0666


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8791       2 -69.7623       3 -69.8484       4 -69.7813       5 -69.9293
 
 
 
 E-fermi :   3.2704     XC(G=0):  -5.1258     alpha+bet : -8.9779

 Fermi energy:         3.2703665692

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8705      1.00000
      2      -9.9671      1.00000
      3      -8.6236      1.00000
      4      -6.7602      1.00000
      5      -4.3613      1.00000
      6      -1.6029      1.00000
      7       1.5771      1.00000
      8       4.5961     -0.00000
      9       5.4113     -0.00000
     10       7.9220     -0.00000
     11       7.9746     -0.00000
     12      11.8896      0.00000
     13      12.1677      0.00000
     14      16.0885      0.00000
     15      16.0989      0.00000
     16      16.1070      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4010      1.00000
      2      -9.4964      1.00000
      3      -8.1503      1.00000
      4      -6.2836      1.00000
      5      -3.8759      1.00000
      6      -1.1305      1.00000
      7       2.0548      1.00000
      8       5.0044     -0.00000
      9       5.8027     -0.00000
     10       8.2920     -0.00000
     11       8.3394     -0.00000
     12      11.3679      0.00000
     13      11.8487      0.00000
     14      12.2923      0.00000
     15      12.6704      0.00000
     16      13.1878      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4010      1.00000
      2      -9.4964      1.00000
      3      -8.1503      1.00000
      4      -6.2836      1.00000
      5      -3.8759      1.00000
      6      -1.1305      1.00000
      7       2.0548      1.00000
      8       5.0044     -0.00000
      9       5.8027     -0.00000
     10       8.2920     -0.00000
     11       8.3394     -0.00000
     12      11.3679      0.00000
     13      11.8487      0.00000
     14      12.2923      0.00000
     15      12.6704      0.00000
     16      13.1879      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4010      1.00000
      2      -9.4964      1.00000
      3      -8.1503      1.00000
      4      -6.2836      1.00000
      5      -3.8759      1.00000
      6      -1.1305      1.00000
      7       2.0548      1.00000
      8       5.0044     -0.00000
      9       5.8027     -0.00000
     10       8.2920     -0.00000
     11       8.3394     -0.00000
     12      11.3679      0.00000
     13      11.8487      0.00000
     14      12.2923      0.00000
     15      12.6704      0.00000
     16      13.1878      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9914      1.00000
      2      -8.0828      1.00000
      3      -6.7283      1.00000
      4      -4.8534      1.00000
      5      -2.4272      1.00000
      6       0.2739      1.00000
      7       3.3851      0.08929
      8       5.6641     -0.00000
      9       6.5448     -0.00000
     10       6.8906     -0.00000
     11       7.0529     -0.00000
     12       8.0712     -0.00000
     13       9.4009      0.00000
     14       9.5744      0.00000
     15       9.8005      0.00000
     16      11.5788      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9914      1.00000
      2      -8.0828      1.00000
      3      -6.7283      1.00000
      4      -4.8534      1.00000
      5      -2.4272      1.00000
      6       0.2739      1.00000
      7       3.3851      0.08929
      8       5.6641     -0.00000
      9       6.5448     -0.00000
     10       6.8906     -0.00000
     11       7.0529     -0.00000
     12       8.0712     -0.00000
     13       9.4009      0.00000
     14       9.5744      0.00000
     15       9.8005      0.00000
     16      11.5752      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9914      1.00000
      2      -8.0828      1.00000
      3      -6.7283      1.00000
      4      -4.8534      1.00000
      5      -2.4272      1.00000
      6       0.2739      1.00000
      7       3.3851      0.08929
      8       5.6641     -0.00000
      9       6.5448     -0.00000
     10       6.8906     -0.00000
     11       7.0529     -0.00000
     12       8.0712     -0.00000
     13       9.4009      0.00000
     14       9.5744      0.00000
     15       9.8005      0.00000
     16      11.5734      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6341      1.00000
      2      -5.7192      1.00000
      3      -4.3528      1.00000
      4      -2.4826      1.00000
      5      -0.1583      1.00000
      6       0.8962      1.00000
      7       1.8616      1.00000
      8       2.8366      1.00447
      9       3.3907      0.07804
     10       5.0756     -0.00000
     11       5.7804     -0.00000
     12       7.2973     -0.00000
     13       8.3154     -0.00000
     14       8.9446      0.00000
     15       9.5773      0.00000
     16      10.6233      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6341      1.00000
      2      -5.7192      1.00000
      3      -4.3528      1.00000
      4      -2.4826      1.00000
      5      -0.1583      1.00000
      6       0.8962      1.00000
      7       1.8616      1.00000
      8       2.8366      1.00447
      9       3.3907      0.07804
     10       5.0756     -0.00000
     11       5.7804     -0.00000
     12       7.2973     -0.00000
     13       8.3154     -0.00000
     14       8.9446      0.00000
     15       9.5773      0.00000
     16      10.6256      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6341      1.00000
      2      -5.7192      1.00000
      3      -4.3528      1.00000
      4      -2.4826      1.00000
      5      -0.1583      1.00000
      6       0.8962      1.00000
      7       1.8616      1.00000
      8       2.8366      1.00447
      9       3.3907      0.07803
     10       5.0756     -0.00000
     11       5.7804     -0.00000
     12       7.2973     -0.00000
     13       8.3154     -0.00000
     14       8.9446      0.00000
     15       9.5773      0.00000
     16      10.6229      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3281      1.00000
      2      -3.3035      1.00000
      3      -2.4170      1.00000
      4      -2.4098      1.00000
      5      -1.2834      1.00000
      6      -0.8972      1.00000
      7       0.6509      1.00000
      8       1.3843      1.00000
      9       3.3613      0.15491
     10       3.5152     -0.03546
     11       5.6658     -0.00000
     12       6.0094     -0.00000
     13       8.3729     -0.00000
     14       8.8387      0.00000
     15      10.2398      0.00000
     16      10.5185      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3281      1.00000
      2      -3.3035      1.00000
      3      -2.4170      1.00000
      4      -2.4098      1.00000
      5      -1.2834      1.00000
      6      -0.8972      1.00000
      7       0.6509      1.00000
      8       1.3843      1.00000
      9       3.3613      0.15492
     10       3.5152     -0.03546
     11       5.6658     -0.00000
     12       6.0094     -0.00000
     13       8.3729     -0.00000
     14       8.8387      0.00000
     15      10.2398      0.00000
     16      10.5184      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3281      1.00000
      2      -3.3035      1.00000
      3      -2.4170      1.00000
      4      -2.4098      1.00000
      5      -1.2834      1.00000
      6      -0.8972      1.00000
      7       0.6509      1.00000
      8       1.3843      1.00000
      9       3.3613      0.15491
     10       3.5152     -0.03546
     11       5.6658     -0.00000
     12       6.0094     -0.00000
     13       8.3729     -0.00000
     14       8.8387      0.00000
     15      10.2399      0.00000
     16      10.5184      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4617      1.00000
      2      -8.5545      1.00000
      3      -7.2028      1.00000
      4      -5.3305      1.00000
      5      -2.9085      1.00000
      6      -0.1896      1.00000
      7       2.9729      1.02849
      8       5.7678     -0.00000
      9       6.5672     -0.00000
     10       8.5685     -0.00000
     11       8.6901     -0.00000
     12       9.3343      0.00000
     13       9.4708      0.00000
     14       9.7169      0.00000
     15       9.9170      0.00000
     16      10.6276      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4617      1.00000
      2      -8.5545      1.00000
      3      -7.2028      1.00000
      4      -5.3305      1.00000
      5      -2.9085      1.00000
      6      -0.1896      1.00000
      7       2.9729      1.02849
      8       5.7678     -0.00000
      9       6.5672     -0.00000
     10       8.5685     -0.00000
     11       8.6901     -0.00000
     12       9.3343      0.00000
     13       9.4708      0.00000
     14       9.7169      0.00000
     15       9.9170      0.00000
     16      10.6280      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4617      1.00000
      2      -8.5545      1.00000
      3      -7.2028      1.00000
      4      -5.3305      1.00000
      5      -2.9085      1.00000
      6      -0.1896      1.00000
      7       2.9729      1.02849
      8       5.7678     -0.00000
      9       6.5672     -0.00000
     10       8.5685     -0.00000
     11       8.6901     -0.00000
     12       9.3343      0.00000
     13       9.4708      0.00000
     14       9.7169      0.00000
     15       9.9170      0.00000
     16      10.6277      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5805      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4276      1.00000
      5      -1.0072      1.00000
      6       1.6082      1.00000
      7       3.5729     -0.02721
      8       4.5111     -0.00000
      9       5.1240     -0.00000
     10       5.9283     -0.00000
     11       6.9506     -0.00000
     12       7.4437     -0.00000
     13       7.8232     -0.00000
     14       8.1542     -0.00000
     15       8.2569     -0.00000
     16       9.2863      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5805      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4276      1.00000
      5      -1.0072      1.00000
      6       1.6082      1.00000
      7       3.5729     -0.02721
      8       4.5111     -0.00000
      9       5.1240     -0.00000
     10       5.9283     -0.00000
     11       6.9506     -0.00000
     12       7.4437     -0.00000
     13       7.8232     -0.00000
     14       8.1542     -0.00000
     15       8.2569     -0.00000
     16       9.2863      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5805      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4276      1.00000
      5      -1.0072      1.00000
      6       1.6082      1.00000
      7       3.5729     -0.02721
      8       4.5111     -0.00000
      9       5.1240     -0.00000
     10       5.9283     -0.00000
     11       6.9506     -0.00000
     12       7.4437     -0.00000
     13       7.8232     -0.00000
     14       8.1542     -0.00000
     15       8.2569     -0.00000
     16       9.2863      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5805      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4276      1.00000
      5      -1.0072      1.00000
      6       1.6082      1.00000
      7       3.5729     -0.02721
      8       4.5111     -0.00000
      9       5.1240     -0.00000
     10       5.9283     -0.00000
     11       6.9506     -0.00000
     12       7.4437     -0.00000
     13       7.8232     -0.00000
     14       8.1543     -0.00000
     15       8.2569     -0.00000
     16       9.7528      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5805      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4276      1.00000
      5      -1.0072      1.00000
      6       1.6082      1.00000
      7       3.5729     -0.02721
      8       4.5111     -0.00000
      9       5.1240     -0.00000
     10       5.9283     -0.00000
     11       6.9506     -0.00000
     12       7.4437     -0.00000
     13       7.8232     -0.00000
     14       8.1542     -0.00000
     15       8.2569     -0.00000
     16       9.2863      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5805      1.00000
      2      -6.6670      1.00000
      3      -5.3045      1.00000
      4      -3.4276      1.00000
      5      -1.0072      1.00000
      6       1.6082      1.00000
      7       3.5729     -0.02721
      8       4.5111     -0.00000
      9       5.1240     -0.00000
     10       5.9283     -0.00000
     11       6.9506     -0.00000
     12       7.4437     -0.00000
     13       7.8232     -0.00000
     14       8.1542     -0.00000
     15       8.2569     -0.00000
     16       9.2863      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7457      1.00000
      2      -3.8280      1.00000
      3      -2.4664      1.00000
      4      -0.9830      1.00000
      5      -0.7078      1.00000
      6      -0.0675      1.00000
      7       1.2925      1.00000
      8       2.2115      1.00000
      9       3.3178      0.30607
     10       4.4844     -0.00000
     11       5.4139     -0.00000
     12       6.2649     -0.00000
     13       7.1229     -0.00000
     14       7.7354     -0.00000
     15       8.1439     -0.00000
     16       8.5710     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7457      1.00000
      2      -3.8280      1.00000
      3      -2.4664      1.00000
      4      -0.9830      1.00000
      5      -0.7078      1.00000
      6      -0.0675      1.00000
      7       1.2925      1.00000
      8       2.2115      1.00000
      9       3.3178      0.30607
     10       4.4844     -0.00000
     11       5.4139     -0.00000
     12       6.2649     -0.00000
     13       7.1229     -0.00000
     14       7.7354     -0.00000
     15       8.1439     -0.00000
     16       8.5710     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7457      1.00000
      2      -3.8280      1.00000
      3      -2.4664      1.00000
      4      -0.9830      1.00000
      5      -0.7078      1.00000
      6      -0.0675      1.00000
      7       1.2925      1.00000
      8       2.2115      1.00000
      9       3.3178      0.30607
     10       4.4844     -0.00000
     11       5.4139     -0.00000
     12       6.2649     -0.00000
     13       7.1229     -0.00000
     14       7.7354     -0.00000
     15       8.1439     -0.00000
     16       8.5710     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7457      1.00000
      2      -3.8280      1.00000
      3      -2.4664      1.00000
      4      -0.9830      1.00000
      5      -0.7078      1.00000
      6      -0.0675      1.00000
      7       1.2925      1.00000
      8       2.2115      1.00000
      9       3.3178      0.30607
     10       4.4844     -0.00000
     11       5.4139     -0.00000
     12       6.2649     -0.00000
     13       7.1229     -0.00000
     14       7.7354     -0.00000
     15       8.1439     -0.00000
     16       8.5710     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7457      1.00000
      2      -3.8280      1.00000
      3      -2.4664      1.00000
      4      -0.9830      1.00000
      5      -0.7078      1.00000
      6      -0.0675      1.00000
      7       1.2925      1.00000
      8       2.2115      1.00000
      9       3.3178      0.30607
     10       4.4844     -0.00000
     11       5.4139     -0.00000
     12       6.2649     -0.00000
     13       7.1229     -0.00000
     14       7.7354     -0.00000
     15       8.1439     -0.00000
     16       8.5710     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7457      1.00000
      2      -3.8280      1.00000
      3      -2.4664      1.00000
      4      -0.9830      1.00000
      5      -0.7078      1.00000
      6      -0.0675      1.00000
      7       1.2925      1.00000
      8       2.2115      1.00000
      9       3.3178      0.30607
     10       4.4844     -0.00000
     11       5.4139     -0.00000
     12       6.2649     -0.00000
     13       7.1229     -0.00000
     14       7.7354     -0.00000
     15       8.1439     -0.00000
     16       8.5710     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2261      1.00000
      2      -4.3048      1.00000
      3      -2.9360      1.00000
      4      -1.0932      1.00000
      5       1.1194      1.00000
      6       2.1078      1.00000
      7       2.2757      1.00000
      8       2.9884      1.03144
      9       3.4815     -0.02998
     10       4.2426     -0.00000
     11       4.4885     -0.00000
     12       4.8457     -0.00000
     13       6.2076     -0.00000
     14       6.8481     -0.00000
     15       7.2134     -0.00000
     16       8.6746     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2261      1.00000
      2      -4.3048      1.00000
      3      -2.9360      1.00000
      4      -1.0932      1.00000
      5       1.1194      1.00000
      6       2.1078      1.00000
      7       2.2757      1.00000
      8       2.9884      1.03144
      9       3.4815     -0.02998
     10       4.2426     -0.00000
     11       4.4885     -0.00000
     12       4.8457     -0.00000
     13       6.2076     -0.00000
     14       6.8481     -0.00000
     15       7.2134     -0.00000
     16       8.6950     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2261      1.00000
      2      -4.3048      1.00000
      3      -2.9360      1.00000
      4      -1.0932      1.00000
      5       1.1194      1.00000
      6       2.1078      1.00000
      7       2.2757      1.00000
      8       2.9884      1.03144
      9       3.4815     -0.02998
     10       4.2426     -0.00000
     11       4.4885     -0.00000
     12       4.8457     -0.00000
     13       6.2076     -0.00000
     14       6.8481     -0.00000
     15       7.2134     -0.00000
     16       8.6736     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9426      1.00000
      2      -1.9203      1.00000
      3      -1.0476      1.00000
      4      -1.0025      1.00000
      5       0.0875      1.00000
      6       0.4576      1.00000
      7       1.7240      1.00000
      8       1.9005      1.00000
      9       2.5421      1.00000
     10       2.5838      1.00001
     11       4.2080     -0.00000
     12       5.0445     -0.00000
     13       5.2463     -0.00000
     14       6.1455     -0.00000
     15       7.0495     -0.00000
     16       7.3391     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9426      1.00000
      2      -1.9203      1.00000
      3      -1.0476      1.00000
      4      -1.0025      1.00000
      5       0.0875      1.00000
      6       0.4576      1.00000
      7       1.7240      1.00000
      8       1.9005      1.00000
      9       2.5421      1.00000
     10       2.5838      1.00001
     11       4.2080     -0.00000
     12       5.0445     -0.00000
     13       5.2463     -0.00000
     14       6.1455     -0.00000
     15       7.0495     -0.00000
     16       7.3391     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9426      1.00000
      2      -1.9203      1.00000
      3      -1.0476      1.00000
      4      -1.0025      1.00000
      5       0.0875      1.00000
      6       0.4576      1.00000
      7       1.7240      1.00000
      8       1.9005      1.00000
      9       2.5421      1.00000
     10       2.5838      1.00001
     11       4.2080     -0.00000
     12       5.0445     -0.00000
     13       5.2463     -0.00000
     14       6.1455     -0.00000
     15       7.0495     -0.00000
     16       7.3391     -0.00000
 Fermi energy:         3.2703665692

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8715      1.00000
      2      -9.9680      1.00000
      3      -8.6247      1.00000
      4      -6.7619      1.00000
      5      -4.3623      1.00000
      6      -1.6038      1.00000
      7       1.5761      1.00000
      8       4.5955     -0.00000
      9       5.4111     -0.00000
     10       7.9216     -0.00000
     11       7.9742     -0.00000
     12      11.8892      0.00000
     13      12.1672      0.00000
     14      16.0879      0.00000
     15      16.1041      0.00000
     16      16.1449      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4020      1.00000
      2      -9.4974      1.00000
      3      -8.1513      1.00000
      4      -6.2854      1.00000
      5      -3.8769      1.00000
      6      -1.1314      1.00000
      7       2.0538      1.00000
      8       5.0038     -0.00000
      9       5.8026     -0.00000
     10       8.2917     -0.00000
     11       8.3390     -0.00000
     12      11.3672      0.00000
     13      11.8481      0.00000
     14      12.2920      0.00000
     15      12.6697      0.00000
     16      13.1882      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4020      1.00000
      2      -9.4974      1.00000
      3      -8.1513      1.00000
      4      -6.2854      1.00000
      5      -3.8769      1.00000
      6      -1.1314      1.00000
      7       2.0538      1.00000
      8       5.0038     -0.00000
      9       5.8026     -0.00000
     10       8.2917     -0.00000
     11       8.3390     -0.00000
     12      11.3672      0.00000
     13      11.8481      0.00000
     14      12.2920      0.00000
     15      12.6697      0.00000
     16      13.1877      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4020      1.00000
      2      -9.4974      1.00000
      3      -8.1513      1.00000
      4      -6.2854      1.00000
      5      -3.8769      1.00000
      6      -1.1314      1.00000
      7       2.0538      1.00000
      8       5.0038     -0.00000
      9       5.8026     -0.00000
     10       8.2917     -0.00000
     11       8.3390     -0.00000
     12      11.3672      0.00000
     13      11.8481      0.00000
     14      12.2920      0.00000
     15      12.6697      0.00000
     16      13.1870      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9925      1.00000
      2      -8.0838      1.00000
      3      -6.7294      1.00000
      4      -4.8553      1.00000
      5      -2.4284      1.00000
      6       0.2730      1.00000
      7       3.3842      0.09142
      8       5.6633     -0.00000
      9       6.5441     -0.00000
     10       6.8898     -0.00000
     11       7.0527     -0.00000
     12       8.0702     -0.00000
     13       9.4003      0.00000
     14       9.5735      0.00000
     15       9.7994      0.00000
     16      11.5773      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9925      1.00000
      2      -8.0838      1.00000
      3      -6.7294      1.00000
      4      -4.8553      1.00000
      5      -2.4284      1.00000
      6       0.2730      1.00000
      7       3.3842      0.09142
      8       5.6633     -0.00000
      9       6.5441     -0.00000
     10       6.8898     -0.00000
     11       7.0527     -0.00000
     12       8.0702     -0.00000
     13       9.4003      0.00000
     14       9.5735      0.00000
     15       9.7994      0.00000
     16      11.5722      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9925      1.00000
      2      -8.0838      1.00000
      3      -6.7294      1.00000
      4      -4.8553      1.00000
      5      -2.4284      1.00000
      6       0.2730      1.00000
      7       3.3842      0.09142
      8       5.6633     -0.00000
      9       6.5441     -0.00000
     10       6.8898     -0.00000
     11       7.0527     -0.00000
     12       8.0702     -0.00000
     13       9.4003      0.00000
     14       9.5735      0.00000
     15       9.7994      0.00000
     16      11.7101      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6351      1.00000
      2      -5.7203      1.00000
      3      -4.3540      1.00000
      4      -2.4848      1.00000
      5      -0.1596      1.00000
      6       0.8952      1.00000
      7       1.8607      1.00000
      8       2.8356      1.00440
      9       3.3891      0.08152
     10       5.0730     -0.00000
     11       5.7794     -0.00000
     12       7.2959     -0.00000
     13       8.3148     -0.00000
     14       8.9444      0.00000
     15       9.5764      0.00000
     16      10.6223      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6351      1.00000
      2      -5.7203      1.00000
      3      -4.3540      1.00000
      4      -2.4848      1.00000
      5      -0.1596      1.00000
      6       0.8952      1.00000
      7       1.8607      1.00000
      8       2.8356      1.00440
      9       3.3891      0.08152
     10       5.0730     -0.00000
     11       5.7794     -0.00000
     12       7.2959     -0.00000
     13       8.3148     -0.00000
     14       8.9444      0.00000
     15       9.5764      0.00000
     16      10.6251      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6351      1.00000
      2      -5.7203      1.00000
      3      -4.3540      1.00000
      4      -2.4848      1.00000
      5      -0.1596      1.00000
      6       0.8952      1.00000
      7       1.8607      1.00000
      8       2.8356      1.00440
      9       3.3891      0.08152
     10       5.0730     -0.00000
     11       5.7794     -0.00000
     12       7.2959     -0.00000
     13       8.3148     -0.00000
     14       8.9444      0.00000
     15       9.5764      0.00000
     16      10.6222      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3292      1.00000
      2      -3.3046      1.00000
      3      -2.4182      1.00000
      4      -2.4109      1.00000
      5      -1.2848      1.00000
      6      -0.8986      1.00000
      7       0.6488      1.00000
      8       1.3812      1.00000
      9       3.3590      0.16125
     10       3.5143     -0.03546
     11       5.6643     -0.00000
     12       6.0086     -0.00000
     13       8.3718     -0.00000
     14       8.8380      0.00000
     15      10.2391      0.00000
     16      10.5177      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3292      1.00000
      2      -3.3046      1.00000
      3      -2.4182      1.00000
      4      -2.4109      1.00000
      5      -1.2848      1.00000
      6      -0.8986      1.00000
      7       0.6488      1.00000
      8       1.3812      1.00000
      9       3.3590      0.16125
     10       3.5143     -0.03546
     11       5.6643     -0.00000
     12       6.0086     -0.00000
     13       8.3718     -0.00000
     14       8.8380      0.00000
     15      10.2391      0.00000
     16      10.5177      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3292      1.00000
      2      -3.3046      1.00000
      3      -2.4182      1.00000
      4      -2.4109      1.00000
      5      -1.2848      1.00000
      6      -0.8986      1.00000
      7       0.6488      1.00000
      8       1.3812      1.00000
      9       3.3590      0.16125
     10       3.5143     -0.03546
     11       5.6643     -0.00000
     12       6.0086     -0.00000
     13       8.3718     -0.00000
     14       8.8380      0.00000
     15      10.2406      0.00000
     16      10.5179      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4628      1.00000
      2      -8.5555      1.00000
      3      -7.2039      1.00000
      4      -5.3323      1.00000
      5      -2.9096      1.00000
      6      -0.1905      1.00000
      7       2.9719      1.02829
      8       5.7672     -0.00000
      9       6.5670     -0.00000
     10       8.5678     -0.00000
     11       8.6897     -0.00000
     12       9.3336      0.00000
     13       9.4699      0.00000
     14       9.7162      0.00000
     15       9.9164      0.00000
     16      10.6267      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4628      1.00000
      2      -8.5555      1.00000
      3      -7.2039      1.00000
      4      -5.3323      1.00000
      5      -2.9096      1.00000
      6      -0.1905      1.00000
      7       2.9719      1.02829
      8       5.7672     -0.00000
      9       6.5670     -0.00000
     10       8.5678     -0.00000
     11       8.6897     -0.00000
     12       9.3336      0.00000
     13       9.4699      0.00000
     14       9.7162      0.00000
     15       9.9164      0.00000
     16      10.6291      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4628      1.00000
      2      -8.5555      1.00000
      3      -7.2039      1.00000
      4      -5.3323      1.00000
      5      -2.9096      1.00000
      6      -0.1905      1.00000
      7       2.9719      1.02829
      8       5.7672     -0.00000
      9       6.5670     -0.00000
     10       8.5678     -0.00000
     11       8.6897     -0.00000
     12       9.3336      0.00000
     13       9.4699      0.00000
     14       9.7162      0.00000
     15       9.9164      0.00000
     16      10.6273      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5815      1.00000
      2      -6.6681      1.00000
      3      -5.3056      1.00000
      4      -3.4297      1.00000
      5      -1.0084      1.00000
      6       1.6073      1.00000
      7       3.5720     -0.02739
      8       4.5102     -0.00000
      9       5.1229     -0.00000
     10       5.9271     -0.00000
     11       6.9499     -0.00000
     12       7.4418     -0.00000
     13       7.8224     -0.00000
     14       8.1537     -0.00000
     15       8.2563     -0.00000
     16       9.2859      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5815      1.00000
      2      -6.6681      1.00000
      3      -5.3056      1.00000
      4      -3.4297      1.00000
      5      -1.0084      1.00000
      6       1.6073      1.00000
      7       3.5720     -0.02739
      8       4.5102     -0.00000
      9       5.1229     -0.00000
     10       5.9271     -0.00000
     11       6.9499     -0.00000
     12       7.4418     -0.00000
     13       7.8224     -0.00000
     14       8.1537     -0.00000
     15       8.2563     -0.00000
     16       9.2854      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5815      1.00000
      2      -6.6681      1.00000
      3      -5.3056      1.00000
      4      -3.4297      1.00000
      5      -1.0084      1.00000
      6       1.6073      1.00000
      7       3.5720     -0.02739
      8       4.5102     -0.00000
      9       5.1229     -0.00000
     10       5.9271     -0.00000
     11       6.9499     -0.00000
     12       7.4418     -0.00000
     13       7.8224     -0.00000
     14       8.1537     -0.00000
     15       8.2563     -0.00000
     16       9.2872      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5815      1.00000
      2      -6.6681      1.00000
      3      -5.3056      1.00000
      4      -3.4297      1.00000
      5      -1.0084      1.00000
      6       1.6073      1.00000
      7       3.5720     -0.02739
      8       4.5102     -0.00000
      9       5.1229     -0.00000
     10       5.9271     -0.00000
     11       6.9499     -0.00000
     12       7.4418     -0.00000
     13       7.8224     -0.00000
     14       8.1537     -0.00000
     15       8.2563     -0.00000
     16       9.2854      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5815      1.00000
      2      -6.6681      1.00000
      3      -5.3056      1.00000
      4      -3.4297      1.00000
      5      -1.0084      1.00000
      6       1.6073      1.00000
      7       3.5720     -0.02739
      8       4.5102     -0.00000
      9       5.1229     -0.00000
     10       5.9271     -0.00000
     11       6.9499     -0.00000
     12       7.4418     -0.00000
     13       7.8224     -0.00000
     14       8.1537     -0.00000
     15       8.2563     -0.00000
     16       9.2854      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5815      1.00000
      2      -6.6681      1.00000
      3      -5.3056      1.00000
      4      -3.4297      1.00000
      5      -1.0084      1.00000
      6       1.6073      1.00000
      7       3.5720     -0.02739
      8       4.5102     -0.00000
      9       5.1229     -0.00000
     10       5.9271     -0.00000
     11       6.9499     -0.00000
     12       7.4418     -0.00000
     13       7.8224     -0.00000
     14       8.1537     -0.00000
     15       8.2563     -0.00000
     16       9.2893      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7467      1.00000
      2      -3.8291      1.00000
      3      -2.4677      1.00000
      4      -0.9841      1.00000
      5      -0.7099      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2101      1.00000
      9       3.3151      0.31605
     10       4.4833     -0.00000
     11       5.4126     -0.00000
     12       6.2641     -0.00000
     13       7.1221     -0.00000
     14       7.7345     -0.00000
     15       8.1429     -0.00000
     16       8.5700     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7467      1.00000
      2      -3.8291      1.00000
      3      -2.4677      1.00000
      4      -0.9841      1.00000
      5      -0.7099      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2101      1.00000
      9       3.3151      0.31605
     10       4.4833     -0.00000
     11       5.4126     -0.00000
     12       6.2641     -0.00000
     13       7.1221     -0.00000
     14       7.7345     -0.00000
     15       8.1429     -0.00000
     16       8.5700     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7467      1.00000
      2      -3.8291      1.00000
      3      -2.4677      1.00000
      4      -0.9841      1.00000
      5      -0.7099      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2101      1.00000
      9       3.3151      0.31605
     10       4.4833     -0.00000
     11       5.4126     -0.00000
     12       6.2641     -0.00000
     13       7.1221     -0.00000
     14       7.7345     -0.00000
     15       8.1429     -0.00000
     16       8.5700     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7467      1.00000
      2      -3.8291      1.00000
      3      -2.4677      1.00000
      4      -0.9841      1.00000
      5      -0.7099      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2101      1.00000
      9       3.3151      0.31605
     10       4.4833     -0.00000
     11       5.4126     -0.00000
     12       6.2641     -0.00000
     13       7.1221     -0.00000
     14       7.7345     -0.00000
     15       8.1429     -0.00000
     16       8.5700     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7467      1.00000
      2      -3.8291      1.00000
      3      -2.4677      1.00000
      4      -0.9841      1.00000
      5      -0.7099      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2101      1.00000
      9       3.3151      0.31605
     10       4.4833     -0.00000
     11       5.4126     -0.00000
     12       6.2641     -0.00000
     13       7.1221     -0.00000
     14       7.7345     -0.00000
     15       8.1429     -0.00000
     16       8.5700     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7467      1.00000
      2      -3.8291      1.00000
      3      -2.4677      1.00000
      4      -0.9841      1.00000
      5      -0.7099      1.00000
      6      -0.0687      1.00000
      7       1.2913      1.00000
      8       2.2101      1.00000
      9       3.3151      0.31605
     10       4.4833     -0.00000
     11       5.4126     -0.00000
     12       6.2641     -0.00000
     13       7.1221     -0.00000
     14       7.7345     -0.00000
     15       8.1429     -0.00000
     16       8.5700     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2271      1.00000
      2      -4.3058      1.00000
      3      -2.9372      1.00000
      4      -1.0954      1.00000
      5       1.1182      1.00000
      6       2.1070      1.00000
      7       2.2748      1.00000
      8       2.9875      1.03130
      9       3.4806     -0.02969
     10       4.2418     -0.00000
     11       4.4870     -0.00000
     12       4.8444     -0.00000
     13       6.2057     -0.00000
     14       6.8460     -0.00000
     15       7.2123     -0.00000
     16       8.6706     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2271      1.00000
      2      -4.3058      1.00000
      3      -2.9372      1.00000
      4      -1.0954      1.00000
      5       1.1182      1.00000
      6       2.1070      1.00000
      7       2.2748      1.00000
      8       2.9875      1.03130
      9       3.4806     -0.02969
     10       4.2418     -0.00000
     11       4.4870     -0.00000
     12       4.8444     -0.00000
     13       6.2057     -0.00000
     14       6.8460     -0.00000
     15       7.2123     -0.00000
     16       8.6680     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2271      1.00000
      2      -4.3058      1.00000
      3      -2.9372      1.00000
      4      -1.0954      1.00000
      5       1.1182      1.00000
      6       2.1070      1.00000
      7       2.2748      1.00000
      8       2.9875      1.03130
      9       3.4806     -0.02969
     10       4.2418     -0.00000
     11       4.4870     -0.00000
     12       4.8444     -0.00000
     13       6.2057     -0.00000
     14       6.8460     -0.00000
     15       7.2123     -0.00000
     16       8.6666     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9436      1.00000
      2      -1.9213      1.00000
      3      -1.0486      1.00000
      4      -1.0036      1.00000
      5       0.0863      1.00000
      6       0.4564      1.00000
      7       1.7230      1.00000
      8       1.8988      1.00000
      9       2.5399      1.00000
     10       2.5827      1.00001
     11       4.2069     -0.00000
     12       5.0430     -0.00000
     13       5.2452     -0.00000
     14       6.1435     -0.00000
     15       7.0483     -0.00000
     16       7.3382     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9436      1.00000
      2      -1.9213      1.00000
      3      -1.0486      1.00000
      4      -1.0036      1.00000
      5       0.0863      1.00000
      6       0.4564      1.00000
      7       1.7230      1.00000
      8       1.8988      1.00000
      9       2.5399      1.00000
     10       2.5827      1.00001
     11       4.2069     -0.00000
     12       5.0430     -0.00000
     13       5.2452     -0.00000
     14       6.1435     -0.00000
     15       7.0483     -0.00000
     16       7.3382     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9436      1.00000
      2      -1.9213      1.00000
      3      -1.0486      1.00000
      4      -1.0036      1.00000
      5       0.0863      1.00000
      6       0.4564      1.00000
      7       1.7230      1.00000
      8       1.8988      1.00000
      9       2.5399      1.00000
     10       2.5827      1.00001
     11       4.2069     -0.00000
     12       5.0430     -0.00000
     13       5.2452     -0.00000
     14       6.1435     -0.00000
     15       7.0483     -0.00000
     16       7.3382     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.496  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.496   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.353 -61.616  -0.000  -0.147   0.000   0.000  -0.013  -0.000
-61.616  32.912   0.000   0.069  -0.000  -0.000   0.008   0.000
 -0.000   0.000   2.076  -0.000  -0.000  -0.322   0.000   0.000
 -0.147   0.069  -0.000   1.760  -0.000  -0.000  -0.270   0.000
  0.000  -0.000  -0.000  -0.000   2.076   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.013   0.008   0.000  -0.270   0.000   0.000   0.041  -0.000
 -0.000   0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.024   0.013  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.013  -0.007   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000
  0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     57.2415: real time     57.4446
    FORNL :  cpu time      0.2274: real time      0.2292
    FORCOR:  cpu time      1.2548: real time      1.2579
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.804E-07 0.242E-05 0.182E+03   0.509E-13 0.261E-13 -.181E+03   0.186E-06 -.327E-05 -.118E+01
   0.251E-05 -.691E-06 0.908E+02   -.528E-14 0.441E-14 -.906E+02   -.294E-05 0.158E-05 -.100E+00
   0.710E-05 0.286E-05 -.642E+00   -.134E-12 -.777E-13 0.684E+00   -.788E-05 -.318E-05 -.406E-01
   0.119E-04 0.107E-05 -.925E+02   0.132E-12 0.726E-13 0.921E+02   -.136E-04 -.200E-05 0.450E+00
   0.161E-05 -.138E-05 -.180E+03   -.398E-13 -.219E-13 0.179E+03   -.206E-05 0.218E-05 0.861E+00
 -----------------------------------------------------------------------------------------------
   0.243E-04 0.444E-05 0.164E-01   0.439E-14 0.346E-14 0.000E+00   -.263E-04 -.470E-05 -.103E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.164912
      0.00000      0.00000      2.33311         0.000001      0.000001      0.134517
      1.42873      0.82488      4.66792        -0.000001     -0.000000      0.000835
      2.85746      1.64976      6.99688        -0.000001     -0.000001      0.010891
      0.00000      0.00000      9.39804        -0.000000      0.000001      0.018669
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000000      0.005648


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82640192 eV

  energy  without entropy=      -13.82557700  energy(sigma->0) =      -13.82612695
 
 d Force = 0.2876945E-03[ 0.228E-03, 0.347E-03]  d Energy = 0.2735635E-03 0.141E-04
 d Force = 0.2030972E+01[ 0.203E+01, 0.203E+01]  d Ewald  = 0.2030972E+01-0.115E-06


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


    POTLOK:  cpu time      1.2560: real time      1.2592


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.226E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.1427
 eigenvalue spectrum of G is 12.1427


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


    WAVPRE:  cpu time      0.0040: real time      0.6061
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0323: real time      0.0324
    POTLOK:  cpu time      1.2544: real time      1.2576
    EDDIAG:  cpu time     78.3076: real time     78.6092
    CHARGE:  cpu time      0.0977: real time      0.0982
 writing wavefunctions
     LOOP+:  cpu time   1093.0173: real time   1098.4475


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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7971: real time      0.7989
    TRIAL :  cpu time     78.1805: real time     78.4790
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.5387: real time     79.8854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3209801E-03  (-0.9932192E-03)
 number of electron      15.0000000 magnetization      -0.0028430
 augmentation part       -0.0005272 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.45544605
  -Hartree energ DENC   =      -692.50855692
  -exchange      EXHF   =        33.22673960
  -V(xc)+E(xc)   XCENC  =       -83.56040178
  PAW double counting   =    100039.24998682   -99938.28700150
  entropy T*S    EENTRO =        -0.00098152
  eigenvalues    EBANDS =       -34.98272063
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82607588 eV

  energy without entropy =      -13.82509435  energy(sigma->0) =      -13.82574870
  exchange ACFDT corr.  =        -0.00735457  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     78.1456: real time     78.4430
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.5029: real time     79.8040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022984E-03  (-0.3770497E-03)
 number of electron      15.0000000 magnetization      -0.0028658
 augmentation part       -0.0005282 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.45544605
  -Hartree energ DENC   =      -692.36299217
  -exchange      EXHF   =        33.22601947
  -V(xc)+E(xc)   XCENC  =       -83.56064431
  PAW double counting   =    100035.84632110   -99934.88330846
  entropy T*S    EENTRO =        -0.00099155
  eigenvalues    EBANDS =       -35.12742257
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82617818 eV

  energy without entropy =      -13.82518662  energy(sigma->0) =      -13.82584766
  exchange ACFDT corr.  =        -0.00739165  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7977: real time      0.7994
    TRIAL :  cpu time     78.0848: real time     78.3845
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.4403: real time     79.7437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2302548E-03  (-0.9243651E-04)
 number of electron      15.0000000 magnetization      -0.0028930
 augmentation part       -0.0005290 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.45544605
  -Hartree energ DENC   =      -692.27869499
  -exchange      EXHF   =        33.22551561
  -V(xc)+E(xc)   XCENC  =       -83.56082887
  PAW double counting   =    100035.82694027   -99934.86395329
  entropy T*S    EENTRO =        -0.00098666
  eigenvalues    EBANDS =       -35.21122590
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82640843 eV

  energy without entropy =      -13.82542177  energy(sigma->0) =      -13.82607954
  exchange ACFDT corr.  =        -0.00739849  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7977: real time      0.7995
    TRIAL :  cpu time     78.2562: real time     78.5544
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0979: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.6123: real time     79.9142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3378544E-04  (-0.1889651E-03)
 number of electron      15.0000000 magnetization      -0.0029224
 augmentation part       -0.0005290 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.45544605
  -Hartree energ DENC   =      -692.30965965
  -exchange      EXHF   =        33.22541587
  -V(xc)+E(xc)   XCENC  =       -83.56086688
  PAW double counting   =    100038.12614412   -99937.16315170
  entropy T*S    EENTRO =        -0.00098678
  eigenvalues    EBANDS =       -35.18010005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82637465 eV

  energy without entropy =      -13.82538786  energy(sigma->0) =      -13.82604572
  exchange ACFDT corr.  =        -0.00739010  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.8014: real time      0.8031
    TRIAL :  cpu time     78.2543: real time     78.5532
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.6137: real time     79.9163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7783994E-04  (-0.3098504E-05)
 number of electron      15.0000000 magnetization      -0.0029533
 augmentation part       -0.0005283 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.45544605
  -Hartree energ DENC   =      -692.36254066
  -exchange      EXHF   =        33.22547682
  -V(xc)+E(xc)   XCENC  =       -83.56083948
  PAW double counting   =    100040.82597728   -99939.86300641
  entropy T*S    EENTRO =        -0.00099285
  eigenvalues    EBANDS =       -35.12736356
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82645249 eV

  energy without entropy =      -13.82545964  energy(sigma->0) =      -13.82612154
  exchange ACFDT corr.  =        -0.00739184  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.8008: real time      0.8025
    TRIAL :  cpu time     78.0884: real time     78.3853
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     79.4475: real time     79.7481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1369873E-05  (-0.4743098E-04)
 number of electron      15.0000000 magnetization      -0.0029851
 augmentation part       -0.0005269 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.45544605
  -Hartree energ DENC   =      -692.36398598
  -exchange      EXHF   =        33.22551869
  -V(xc)+E(xc)   XCENC  =       -83.56082345
  PAW double counting   =    100044.83121963   -99943.86825293
  entropy T*S    EENTRO =        -0.00100010
  eigenvalues    EBANDS =       -35.12596453
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82645112 eV

  energy without entropy =      -13.82545102  energy(sigma->0) =      -13.82611775
  exchange ACFDT corr.  =        -0.00739757  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7992: real time      0.8009
    TRIAL :  cpu time     78.2301: real time     78.5292
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     79.5879: real time     79.8908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1079737E-04  (-0.9555520E-05)
 number of electron      15.0000000 magnetization      -0.0030173
 augmentation part       -0.0005245 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.45544605
  -Hartree energ DENC   =      -692.33983909
  -exchange      EXHF   =        33.22552359
  -V(xc)+E(xc)   XCENC  =       -83.56082364
  PAW double counting   =    100049.52697897   -99948.56401509
  entropy T*S    EENTRO =        -0.00100555
  eigenvalues    EBANDS =       -35.15011684
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82646191 eV

  energy without entropy =      -13.82545637  energy(sigma->0) =      -13.82612673
  exchange ACFDT corr.  =        -0.00740282  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time     78.3673: real time     78.6667
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.2199: real time     78.5198
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time    157.9420: real time    158.5449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6890983E-05  (-0.6548934E-05)
 number of electron      15.0000000 magnetization      -0.0030499
 augmentation part       -0.0005214 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.45544605
  -Hartree energ DENC   =      -692.33453158
  -exchange      EXHF   =        33.22555618
  -V(xc)+E(xc)   XCENC  =       -83.56081745
  PAW double counting   =    100054.13547980   -99953.17249611
  entropy T*S    EENTRO =        -0.00100784
  eigenvalues    EBANDS =       -35.15546316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82646880 eV

  energy without entropy =      -13.82546096  energy(sigma->0) =      -13.82613286
  exchange ACFDT corr.  =        -0.00740820  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0026


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8810       2 -69.7674       3 -69.8534       4 -69.7810       5 -69.9263
 
 
 
 E-fermi :   3.2700     XC(G=0):  -5.1260     alpha+bet : -8.9779

 Fermi energy:         3.2699970463

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8710      1.00000
      2      -9.9673      1.00000
      3      -8.6241      1.00000
      4      -6.7606      1.00000
      5      -4.3639      1.00000
      6      -1.6042      1.00000
      7       1.5731      1.00000
      8       4.5946     -0.00000
      9       5.4129     -0.00000
     10       7.9226     -0.00000
     11       7.9742     -0.00000
     12      11.8897      0.00000
     13      12.1672      0.00000
     14      16.0877      0.00000
     15      16.0959      0.00000
     16      16.1031      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4015      1.00000
      2      -9.4966      1.00000
      3      -8.1507      1.00000
      4      -6.2840      1.00000
      5      -3.8785      1.00000
      6      -1.1319      1.00000
      7       2.0508      1.00000
      8       5.0029     -0.00000
      9       5.8043     -0.00000
     10       8.2926     -0.00000
     11       8.3391     -0.00000
     12      11.3673      0.00000
     13      11.8485      0.00000
     14      12.2923      0.00000
     15      12.6696      0.00000
     16      13.1873      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4015      1.00000
      2      -9.4966      1.00000
      3      -8.1507      1.00000
      4      -6.2840      1.00000
      5      -3.8785      1.00000
      6      -1.1319      1.00000
      7       2.0508      1.00000
      8       5.0029     -0.00000
      9       5.8043     -0.00000
     10       8.2926     -0.00000
     11       8.3391     -0.00000
     12      11.3673      0.00000
     13      11.8485      0.00000
     14      12.2923      0.00000
     15      12.6696      0.00000
     16      13.1874      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4015      1.00000
      2      -9.4966      1.00000
      3      -8.1507      1.00000
      4      -6.2840      1.00000
      5      -3.8785      1.00000
      6      -1.1319      1.00000
      7       2.0508      1.00000
      8       5.0029     -0.00000
      9       5.8043     -0.00000
     10       8.2926     -0.00000
     11       8.3391     -0.00000
     12      11.3673      0.00000
     13      11.8485      0.00000
     14      12.2923      0.00000
     15      12.6696      0.00000
     16      13.1873      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9919      1.00000
      2      -8.0830      1.00000
      3      -6.7287      1.00000
      4      -4.8537      1.00000
      5      -2.4298      1.00000
      6       0.2726      1.00000
      7       3.3815      0.09731
      8       5.6632     -0.00000
      9       6.5443     -0.00000
     10       6.8899     -0.00000
     11       7.0543     -0.00000
     12       8.0710     -0.00000
     13       9.4015      0.00000
     14       9.5742      0.00000
     15       9.8000      0.00000
     16      11.5762      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9919      1.00000
      2      -8.0830      1.00000
      3      -6.7287      1.00000
      4      -4.8537      1.00000
      5      -2.4298      1.00000
      6       0.2726      1.00000
      7       3.3815      0.09731
      8       5.6632     -0.00000
      9       6.5443     -0.00000
     10       6.8899     -0.00000
     11       7.0543     -0.00000
     12       8.0710     -0.00000
     13       9.4015      0.00000
     14       9.5742      0.00000
     15       9.8000      0.00000
     16      11.5729      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9919      1.00000
      2      -8.0830      1.00000
      3      -6.7287      1.00000
      4      -4.8537      1.00000
      5      -2.4298      1.00000
      6       0.2726      1.00000
      7       3.3815      0.09731
      8       5.6632     -0.00000
      9       6.5443     -0.00000
     10       6.8899     -0.00000
     11       7.0543     -0.00000
     12       8.0710     -0.00000
     13       9.4015      0.00000
     14       9.5742      0.00000
     15       9.8000      0.00000
     16      11.5713      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6346      1.00000
      2      -5.7193      1.00000
      3      -4.3531      1.00000
      4      -2.4826      1.00000
      5      -0.1607      1.00000
      6       0.8957      1.00000
      7       1.8614      1.00000
      8       2.8358      1.00446
      9       3.3904      0.07662
     10       5.0757     -0.00000
     11       5.7771     -0.00000
     12       7.2950     -0.00000
     13       8.3140     -0.00000
     14       8.9462      0.00000
     15       9.5765      0.00000
     16      10.6225      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6346      1.00000
      2      -5.7193      1.00000
      3      -4.3531      1.00000
      4      -2.4826      1.00000
      5      -0.1607      1.00000
      6       0.8957      1.00000
      7       1.8614      1.00000
      8       2.8358      1.00446
      9       3.3904      0.07663
     10       5.0757     -0.00000
     11       5.7771     -0.00000
     12       7.2950     -0.00000
     13       8.3140     -0.00000
     14       8.9462      0.00000
     15       9.5765      0.00000
     16      10.6240      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6346      1.00000
      2      -5.7193      1.00000
      3      -4.3531      1.00000
      4      -2.4826      1.00000
      5      -0.1607      1.00000
      6       0.8957      1.00000
      7       1.8614      1.00000
      8       2.8358      1.00446
      9       3.3904      0.07662
     10       5.0757     -0.00000
     11       5.7771     -0.00000
     12       7.2950     -0.00000
     13       8.3140     -0.00000
     14       8.9462      0.00000
     15       9.5765      0.00000
     16      10.6222      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3287      1.00000
      2      -3.3039      1.00000
      3      -2.4171      1.00000
      4      -2.4099      1.00000
      5      -1.2837      1.00000
      6      -0.8972      1.00000
      7       0.6513      1.00000
      8       1.3845      1.00000
      9       3.3596      0.15863
     10       3.5122     -0.03545
     11       5.6651     -0.00000
     12       6.0081     -0.00000
     13       8.3696     -0.00000
     14       8.8362      0.00000
     15      10.2391      0.00000
     16      10.5176      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3287      1.00000
      2      -3.3039      1.00000
      3      -2.4171      1.00000
      4      -2.4099      1.00000
      5      -1.2837      1.00000
      6      -0.8972      1.00000
      7       0.6513      1.00000
      8       1.3845      1.00000
      9       3.3596      0.15863
     10       3.5122     -0.03545
     11       5.6651     -0.00000
     12       6.0081     -0.00000
     13       8.3696     -0.00000
     14       8.8362      0.00000
     15      10.2391      0.00000
     16      10.5175      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3287      1.00000
      2      -3.3039      1.00000
      3      -2.4171      1.00000
      4      -2.4099      1.00000
      5      -1.2837      1.00000
      6      -0.8972      1.00000
      7       0.6513      1.00000
      8       1.3845      1.00000
      9       3.3596      0.15863
     10       3.5122     -0.03545
     11       5.6651     -0.00000
     12       6.0081     -0.00000
     13       8.3696     -0.00000
     14       8.8362      0.00000
     15      10.2391      0.00000
     16      10.5176      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4623      1.00000
      2      -8.5547      1.00000
      3      -7.2032      1.00000
      4      -5.3307      1.00000
      5      -2.9111      1.00000
      6      -0.1909      1.00000
      7       2.9690      1.02769
      8       5.7664     -0.00000
      9       6.5687     -0.00000
     10       8.5683     -0.00000
     11       8.6907     -0.00000
     12       9.3333      0.00000
     13       9.4689      0.00000
     14       9.7175      0.00000
     15       9.9170      0.00000
     16      10.6276      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4623      1.00000
      2      -8.5547      1.00000
      3      -7.2032      1.00000
      4      -5.3307      1.00000
      5      -2.9111      1.00000
      6      -0.1909      1.00000
      7       2.9690      1.02769
      8       5.7664     -0.00000
      9       6.5687     -0.00000
     10       8.5683     -0.00000
     11       8.6907     -0.00000
     12       9.3333      0.00000
     13       9.4689      0.00000
     14       9.7175      0.00000
     15       9.9170      0.00000
     16      10.6279      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4623      1.00000
      2      -8.5547      1.00000
      3      -7.2032      1.00000
      4      -5.3307      1.00000
      5      -2.9111      1.00000
      6      -0.1909      1.00000
      7       2.9690      1.02769
      8       5.7664     -0.00000
      9       6.5687     -0.00000
     10       8.5683     -0.00000
     11       8.6907     -0.00000
     12       9.3333      0.00000
     13       9.4689      0.00000
     14       9.7175      0.00000
     15       9.9170      0.00000
     16      10.6276      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5810      1.00000
      2      -6.6672      1.00000
      3      -5.3048      1.00000
      4      -3.4277      1.00000
      5      -1.0097      1.00000
      6       1.6071      1.00000
      7       3.5720     -0.02684
      8       4.5104     -0.00000
      9       5.1216     -0.00000
     10       5.9279     -0.00000
     11       6.9498     -0.00000
     12       7.4439     -0.00000
     13       7.8228     -0.00000
     14       8.1547     -0.00000
     15       8.2567     -0.00000
     16       9.2859      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5810      1.00000
      2      -6.6672      1.00000
      3      -5.3048      1.00000
      4      -3.4277      1.00000
      5      -1.0097      1.00000
      6       1.6071      1.00000
      7       3.5720     -0.02684
      8       4.5104     -0.00000
      9       5.1216     -0.00000
     10       5.9279     -0.00000
     11       6.9498     -0.00000
     12       7.4439     -0.00000
     13       7.8228     -0.00000
     14       8.1547     -0.00000
     15       8.2567     -0.00000
     16       9.2859      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5810      1.00000
      2      -6.6672      1.00000
      3      -5.3048      1.00000
      4      -3.4277      1.00000
      5      -1.0097      1.00000
      6       1.6071      1.00000
      7       3.5720     -0.02684
      8       4.5104     -0.00000
      9       5.1216     -0.00000
     10       5.9279     -0.00000
     11       6.9498     -0.00000
     12       7.4439     -0.00000
     13       7.8228     -0.00000
     14       8.1547     -0.00000
     15       8.2567     -0.00000
     16       9.2859      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5810      1.00000
      2      -6.6672      1.00000
      3      -5.3048      1.00000
      4      -3.4277      1.00000
      5      -1.0097      1.00000
      6       1.6071      1.00000
      7       3.5720     -0.02684
      8       4.5104     -0.00000
      9       5.1216     -0.00000
     10       5.9279     -0.00000
     11       6.9498     -0.00000
     12       7.4439     -0.00000
     13       7.8228     -0.00000
     14       8.1547     -0.00000
     15       8.2567     -0.00000
     16       9.7162      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5810      1.00000
      2      -6.6672      1.00000
      3      -5.3048      1.00000
      4      -3.4277      1.00000
      5      -1.0097      1.00000
      6       1.6071      1.00000
      7       3.5720     -0.02684
      8       4.5104     -0.00000
      9       5.1216     -0.00000
     10       5.9279     -0.00000
     11       6.9498     -0.00000
     12       7.4439     -0.00000
     13       7.8228     -0.00000
     14       8.1547     -0.00000
     15       8.2567     -0.00000
     16       9.2859      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5810      1.00000
      2      -6.6672      1.00000
      3      -5.3048      1.00000
      4      -3.4277      1.00000
      5      -1.0097      1.00000
      6       1.6071      1.00000
      7       3.5720     -0.02684
      8       4.5104     -0.00000
      9       5.1216     -0.00000
     10       5.9279     -0.00000
     11       6.9498     -0.00000
     12       7.4439     -0.00000
     13       7.8228     -0.00000
     14       8.1547     -0.00000
     15       8.2567     -0.00000
     16       9.2859      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7461      1.00000
      2      -3.8281      1.00000
      3      -2.4666      1.00000
      4      -0.9835      1.00000
      5      -0.7077      1.00000
      6      -0.0677      1.00000
      7       1.2921      1.00000
      8       2.2099      1.00000
      9       3.3179      0.30075
     10       4.4833     -0.00000
     11       5.4120     -0.00000
     12       6.2641     -0.00000
     13       7.1224     -0.00000
     14       7.7336     -0.00000
     15       8.1417     -0.00000
     16       8.5703     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7461      1.00000
      2      -3.8281      1.00000
      3      -2.4666      1.00000
      4      -0.9835      1.00000
      5      -0.7077      1.00000
      6      -0.0677      1.00000
      7       1.2921      1.00000
      8       2.2099      1.00000
      9       3.3179      0.30075
     10       4.4833     -0.00000
     11       5.4120     -0.00000
     12       6.2641     -0.00000
     13       7.1224     -0.00000
     14       7.7336     -0.00000
     15       8.1417     -0.00000
     16       8.5703     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7461      1.00000
      2      -3.8281      1.00000
      3      -2.4666      1.00000
      4      -0.9835      1.00000
      5      -0.7077      1.00000
      6      -0.0677      1.00000
      7       1.2921      1.00000
      8       2.2099      1.00000
      9       3.3179      0.30075
     10       4.4833     -0.00000
     11       5.4120     -0.00000
     12       6.2641     -0.00000
     13       7.1224     -0.00000
     14       7.7336     -0.00000
     15       8.1417     -0.00000
     16       8.5703     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7461      1.00000
      2      -3.8281      1.00000
      3      -2.4666      1.00000
      4      -0.9835      1.00000
      5      -0.7077      1.00000
      6      -0.0677      1.00000
      7       1.2921      1.00000
      8       2.2099      1.00000
      9       3.3179      0.30075
     10       4.4833     -0.00000
     11       5.4120     -0.00000
     12       6.2641     -0.00000
     13       7.1224     -0.00000
     14       7.7336     -0.00000
     15       8.1417     -0.00000
     16       8.5703     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7461      1.00000
      2      -3.8281      1.00000
      3      -2.4666      1.00000
      4      -0.9835      1.00000
      5      -0.7077      1.00000
      6      -0.0677      1.00000
      7       1.2921      1.00000
      8       2.2099      1.00000
      9       3.3179      0.30075
     10       4.4833     -0.00000
     11       5.4120     -0.00000
     12       6.2641     -0.00000
     13       7.1224     -0.00000
     14       7.7336     -0.00000
     15       8.1417     -0.00000
     16       8.5703     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7461      1.00000
      2      -3.8281      1.00000
      3      -2.4666      1.00000
      4      -0.9835      1.00000
      5      -0.7077      1.00000
      6      -0.0677      1.00000
      7       1.2921      1.00000
      8       2.2099      1.00000
      9       3.3179      0.30075
     10       4.4833     -0.00000
     11       5.4120     -0.00000
     12       6.2641     -0.00000
     13       7.1224     -0.00000
     14       7.7336     -0.00000
     15       8.1417     -0.00000
     16       8.5703     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2265      1.00000
      2      -4.3049      1.00000
      3      -2.9363      1.00000
      4      -1.0931      1.00000
      5       1.1173      1.00000
      6       2.1071      1.00000
      7       2.2754      1.00000
      8       2.9882      1.03161
      9       3.4813     -0.03006
     10       4.2424     -0.00000
     11       4.4876     -0.00000
     12       4.8454     -0.00000
     13       6.2078     -0.00000
     14       6.8476     -0.00000
     15       7.2102     -0.00000
     16       8.6723     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2265      1.00000
      2      -4.3049      1.00000
      3      -2.9363      1.00000
      4      -1.0931      1.00000
      5       1.1173      1.00000
      6       2.1071      1.00000
      7       2.2754      1.00000
      8       2.9882      1.03161
      9       3.4813     -0.03006
     10       4.2424     -0.00000
     11       4.4876     -0.00000
     12       4.8454     -0.00000
     13       6.2078     -0.00000
     14       6.8476     -0.00000
     15       7.2102     -0.00000
     16       8.6915     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2265      1.00000
      2      -4.3049      1.00000
      3      -2.9363      1.00000
      4      -1.0931      1.00000
      5       1.1173      1.00000
      6       2.1071      1.00000
      7       2.2754      1.00000
      8       2.9882      1.03161
      9       3.4813     -0.03006
     10       4.2424     -0.00000
     11       4.4876     -0.00000
     12       4.8454     -0.00000
     13       6.2078     -0.00000
     14       6.8476     -0.00000
     15       7.2102     -0.00000
     16       8.6714     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9432      1.00000
      2      -1.9206      1.00000
      3      -1.0477      1.00000
      4      -1.0027      1.00000
      5       0.0872      1.00000
      6       0.4575      1.00000
      7       1.7235      1.00000
      8       1.9008      1.00000
      9       2.5417      1.00000
     10       2.5841      1.00001
     11       4.2073     -0.00000
     12       5.0433     -0.00000
     13       5.2439     -0.00000
     14       6.1451     -0.00000
     15       7.0489     -0.00000
     16       7.3377     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9432      1.00000
      2      -1.9206      1.00000
      3      -1.0477      1.00000
      4      -1.0027      1.00000
      5       0.0872      1.00000
      6       0.4575      1.00000
      7       1.7235      1.00000
      8       1.9008      1.00000
      9       2.5417      1.00000
     10       2.5841      1.00001
     11       4.2073     -0.00000
     12       5.0433     -0.00000
     13       5.2439     -0.00000
     14       6.1451     -0.00000
     15       7.0489     -0.00000
     16       7.3377     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9432      1.00000
      2      -1.9206      1.00000
      3      -1.0477      1.00000
      4      -1.0027      1.00000
      5       0.0872      1.00000
      6       0.4575      1.00000
      7       1.7235      1.00000
      8       1.9008      1.00000
      9       2.5417      1.00000
     10       2.5841      1.00001
     11       4.2073     -0.00000
     12       5.0433     -0.00000
     13       5.2439     -0.00000
     14       6.1451     -0.00000
     15       7.0489     -0.00000
     16       7.3377     -0.00000
 Fermi energy:         3.2699970463

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8722      1.00000
      2      -9.9684      1.00000
      3      -8.6252      1.00000
      4      -6.7625      1.00000
      5      -4.3651      1.00000
      6      -1.6052      1.00000
      7       1.5719      1.00000
      8       4.5939     -0.00000
      9       5.4127     -0.00000
     10       7.9223     -0.00000
     11       7.9737     -0.00000
     12      11.8893      0.00000
     13      12.1667      0.00000
     14      16.0870      0.00000
     15      16.1000      0.00000
     16      16.1318      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4027      1.00000
      2      -9.4977      1.00000
      3      -8.1519      1.00000
      4      -6.2860      1.00000
      5      -3.8797      1.00000
      6      -1.1329      1.00000
      7       2.0496      1.00000
      8       5.0022     -0.00000
      9       5.8041     -0.00000
     10       8.2922     -0.00000
     11       8.3386     -0.00000
     12      11.3665      0.00000
     13      11.8478      0.00000
     14      12.2919      0.00000
     15      12.6689      0.00000
     16      13.1874      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4027      1.00000
      2      -9.4977      1.00000
      3      -8.1519      1.00000
      4      -6.2860      1.00000
      5      -3.8797      1.00000
      6      -1.1329      1.00000
      7       2.0496      1.00000
      8       5.0022     -0.00000
      9       5.8041     -0.00000
     10       8.2922     -0.00000
     11       8.3386     -0.00000
     12      11.3665      0.00000
     13      11.8478      0.00000
     14      12.2919      0.00000
     15      12.6689      0.00000
     16      13.1870      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4027      1.00000
      2      -9.4977      1.00000
      3      -8.1519      1.00000
      4      -6.2860      1.00000
      5      -3.8797      1.00000
      6      -1.1329      1.00000
      7       2.0496      1.00000
      8       5.0022     -0.00000
      9       5.8041     -0.00000
     10       8.2922     -0.00000
     11       8.3386     -0.00000
     12      11.3665      0.00000
     13      11.8478      0.00000
     14      12.2919      0.00000
     15      12.6689      0.00000
     16      13.1864      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9931      1.00000
      2      -8.0842      1.00000
      3      -6.7299      1.00000
      4      -4.8558      1.00000
      5      -2.4311      1.00000
      6       0.2716      1.00000
      7       3.3803      0.09996
      8       5.6624     -0.00000
      9       6.5435     -0.00000
     10       6.8889     -0.00000
     11       7.0540     -0.00000
     12       8.0698     -0.00000
     13       9.4007      0.00000
     14       9.5732      0.00000
     15       9.7988      0.00000
     16      11.5746      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9931      1.00000
      2      -8.0842      1.00000
      3      -6.7299      1.00000
      4      -4.8558      1.00000
      5      -2.4311      1.00000
      6       0.2716      1.00000
      7       3.3803      0.09996
      8       5.6624     -0.00000
      9       6.5435     -0.00000
     10       6.8889     -0.00000
     11       7.0540     -0.00000
     12       8.0698     -0.00000
     13       9.4007      0.00000
     14       9.5732      0.00000
     15       9.7988      0.00000
     16      11.5700      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9931      1.00000
      2      -8.0842      1.00000
      3      -6.7299      1.00000
      4      -4.8558      1.00000
      5      -2.4311      1.00000
      6       0.2716      1.00000
      7       3.3803      0.09996
      8       5.6624     -0.00000
      9       6.5435     -0.00000
     10       6.8889     -0.00000
     11       7.0540     -0.00000
     12       8.0698     -0.00000
     13       9.4007      0.00000
     14       9.5732      0.00000
     15       9.7988      0.00000
     16      11.7059      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6358      1.00000
      2      -5.7206      1.00000
      3      -4.3545      1.00000
      4      -2.4852      1.00000
      5      -0.1621      1.00000
      6       0.8945      1.00000
      7       1.8603      1.00000
      8       2.8347      1.00438
      9       3.3885      0.08059
     10       5.0728     -0.00000
     11       5.7759     -0.00000
     12       7.2935     -0.00000
     13       8.3132     -0.00000
     14       8.9460      0.00000
     15       9.5754      0.00000
     16      10.6214      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6358      1.00000
      2      -5.7206      1.00000
      3      -4.3545      1.00000
      4      -2.4852      1.00000
      5      -0.1621      1.00000
      6       0.8945      1.00000
      7       1.8603      1.00000
      8       2.8347      1.00438
      9       3.3885      0.08059
     10       5.0728     -0.00000
     11       5.7759     -0.00000
     12       7.2935     -0.00000
     13       8.3132     -0.00000
     14       8.9460      0.00000
     15       9.5754      0.00000
     16      10.6233      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6358      1.00000
      2      -5.7206      1.00000
      3      -4.3545      1.00000
      4      -2.4852      1.00000
      5      -0.1621      1.00000
      6       0.8945      1.00000
      7       1.8603      1.00000
      8       2.8347      1.00438
      9       3.3885      0.08059
     10       5.0728     -0.00000
     11       5.7759     -0.00000
     12       7.2935     -0.00000
     13       8.3132     -0.00000
     14       8.9460      0.00000
     15       9.5754      0.00000
     16      10.6214      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3299      1.00000
      2      -3.3051      1.00000
      3      -2.4185      1.00000
      4      -2.4112      1.00000
      5      -1.2853      1.00000
      6      -0.8988      1.00000
      7       0.6489      1.00000
      8       1.3810      1.00000
      9       3.3569      0.16607
     10       3.5112     -0.03543
     11       5.6635     -0.00000
     12       6.0072     -0.00000
     13       8.3683     -0.00000
     14       8.8354      0.00000
     15      10.2383      0.00000
     16      10.5167      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3299      1.00000
      2      -3.3051      1.00000
      3      -2.4185      1.00000
      4      -2.4112      1.00000
      5      -1.2853      1.00000
      6      -0.8988      1.00000
      7       0.6489      1.00000
      8       1.3810      1.00000
      9       3.3569      0.16608
     10       3.5112     -0.03543
     11       5.6635     -0.00000
     12       6.0072     -0.00000
     13       8.3683     -0.00000
     14       8.8354      0.00000
     15      10.2383      0.00000
     16      10.5167      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3299      1.00000
      2      -3.3051      1.00000
      3      -2.4185      1.00000
      4      -2.4112      1.00000
      5      -1.2853      1.00000
      6      -0.8988      1.00000
      7       0.6489      1.00000
      8       1.3810      1.00000
      9       3.3569      0.16607
     10       3.5112     -0.03543
     11       5.6635     -0.00000
     12       6.0072     -0.00000
     13       8.3683     -0.00000
     14       8.8355      0.00000
     15      10.2390      0.00000
     16      10.5168      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4634      1.00000
      2      -8.5558      1.00000
      3      -7.2045      1.00000
      4      -5.3329      1.00000
      5      -2.9124      1.00000
      6      -0.1920      1.00000
      7       2.9679      1.02744
      8       5.7657     -0.00000
      9       6.5686     -0.00000
     10       8.5676     -0.00000
     11       8.6902     -0.00000
     12       9.3325      0.00000
     13       9.4680      0.00000
     14       9.7166      0.00000
     15       9.9164      0.00000
     16      10.6265      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4634      1.00000
      2      -8.5558      1.00000
      3      -7.2045      1.00000
      4      -5.3329      1.00000
      5      -2.9124      1.00000
      6      -0.1920      1.00000
      7       2.9679      1.02744
      8       5.7657     -0.00000
      9       6.5686     -0.00000
     10       8.5676     -0.00000
     11       8.6902     -0.00000
     12       9.3325      0.00000
     13       9.4680      0.00000
     14       9.7166      0.00000
     15       9.9164      0.00000
     16      10.6284      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4634      1.00000
      2      -8.5558      1.00000
      3      -7.2045      1.00000
      4      -5.3329      1.00000
      5      -2.9124      1.00000
      6      -0.1920      1.00000
      7       2.9679      1.02744
      8       5.7657     -0.00000
      9       6.5686     -0.00000
     10       8.5676     -0.00000
     11       8.6902     -0.00000
     12       9.3325      0.00000
     13       9.4680      0.00000
     14       9.7166      0.00000
     15       9.9164      0.00000
     16      10.6270      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5822      1.00000
      2      -6.6684      1.00000
      3      -5.3061      1.00000
      4      -3.4301      1.00000
      5      -1.0111      1.00000
      6       1.6060      1.00000
      7       3.5710     -0.02705
      8       4.5094     -0.00000
      9       5.1203     -0.00000
     10       5.9265     -0.00000
     11       6.9489     -0.00000
     12       7.4417     -0.00000
     13       7.8219     -0.00000
     14       8.1540     -0.00000
     15       8.2561     -0.00000
     16       9.2853      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5822      1.00000
      2      -6.6684      1.00000
      3      -5.3061      1.00000
      4      -3.4301      1.00000
      5      -1.0111      1.00000
      6       1.6060      1.00000
      7       3.5710     -0.02705
      8       4.5094     -0.00000
      9       5.1203     -0.00000
     10       5.9265     -0.00000
     11       6.9489     -0.00000
     12       7.4417     -0.00000
     13       7.8219     -0.00000
     14       8.1540     -0.00000
     15       8.2561     -0.00000
     16       9.2849      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5822      1.00000
      2      -6.6684      1.00000
      3      -5.3061      1.00000
      4      -3.4301      1.00000
      5      -1.0111      1.00000
      6       1.6060      1.00000
      7       3.5710     -0.02705
      8       4.5094     -0.00000
      9       5.1203     -0.00000
     10       5.9265     -0.00000
     11       6.9489     -0.00000
     12       7.4417     -0.00000
     13       7.8219     -0.00000
     14       8.1540     -0.00000
     15       8.2561     -0.00000
     16       9.2860      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5822      1.00000
      2      -6.6684      1.00000
      3      -5.3061      1.00000
      4      -3.4301      1.00000
      5      -1.0111      1.00000
      6       1.6060      1.00000
      7       3.5710     -0.02705
      8       4.5094     -0.00000
      9       5.1203     -0.00000
     10       5.9265     -0.00000
     11       6.9489     -0.00000
     12       7.4417     -0.00000
     13       7.8219     -0.00000
     14       8.1540     -0.00000
     15       8.2561     -0.00000
     16       9.2849      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5822      1.00000
      2      -6.6684      1.00000
      3      -5.3061      1.00000
      4      -3.4301      1.00000
      5      -1.0111      1.00000
      6       1.6060      1.00000
      7       3.5710     -0.02705
      8       4.5094     -0.00000
      9       5.1203     -0.00000
     10       5.9265     -0.00000
     11       6.9489     -0.00000
     12       7.4417     -0.00000
     13       7.8219     -0.00000
     14       8.1540     -0.00000
     15       8.2561     -0.00000
     16       9.2849      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5822      1.00000
      2      -6.6684      1.00000
      3      -5.3061      1.00000
      4      -3.4301      1.00000
      5      -1.0111      1.00000
      6       1.6060      1.00000
      7       3.5710     -0.02705
      8       4.5094     -0.00000
      9       5.1203     -0.00000
     10       5.9265     -0.00000
     11       6.9489     -0.00000
     12       7.4417     -0.00000
     13       7.8219     -0.00000
     14       8.1540     -0.00000
     15       8.2561     -0.00000
     16       9.2876      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7473      1.00000
      2      -3.8294      1.00000
      3      -2.4681      1.00000
      4      -0.9848      1.00000
      5      -0.7102      1.00000
      6      -0.0690      1.00000
      7       1.2907      1.00000
      8       2.2082      1.00000
      9       3.3148      0.31214
     10       4.4820     -0.00000
     11       5.4105     -0.00000
     12       6.2632     -0.00000
     13       7.1214     -0.00000
     14       7.7325     -0.00000
     15       8.1405     -0.00000
     16       8.5692     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7473      1.00000
      2      -3.8294      1.00000
      3      -2.4681      1.00000
      4      -0.9848      1.00000
      5      -0.7102      1.00000
      6      -0.0690      1.00000
      7       1.2907      1.00000
      8       2.2082      1.00000
      9       3.3148      0.31214
     10       4.4820     -0.00000
     11       5.4105     -0.00000
     12       6.2632     -0.00000
     13       7.1214     -0.00000
     14       7.7325     -0.00000
     15       8.1405     -0.00000
     16       8.5692     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7473      1.00000
      2      -3.8294      1.00000
      3      -2.4681      1.00000
      4      -0.9848      1.00000
      5      -0.7102      1.00000
      6      -0.0690      1.00000
      7       1.2907      1.00000
      8       2.2082      1.00000
      9       3.3148      0.31214
     10       4.4820     -0.00000
     11       5.4105     -0.00000
     12       6.2632     -0.00000
     13       7.1214     -0.00000
     14       7.7325     -0.00000
     15       8.1405     -0.00000
     16       8.5692     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7473      1.00000
      2      -3.8294      1.00000
      3      -2.4681      1.00000
      4      -0.9848      1.00000
      5      -0.7102      1.00000
      6      -0.0690      1.00000
      7       1.2907      1.00000
      8       2.2082      1.00000
      9       3.3148      0.31214
     10       4.4820     -0.00000
     11       5.4105     -0.00000
     12       6.2632     -0.00000
     13       7.1214     -0.00000
     14       7.7325     -0.00000
     15       8.1405     -0.00000
     16       8.5692     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7473      1.00000
      2      -3.8294      1.00000
      3      -2.4681      1.00000
      4      -0.9848      1.00000
      5      -0.7102      1.00000
      6      -0.0690      1.00000
      7       1.2907      1.00000
      8       2.2082      1.00000
      9       3.3148      0.31214
     10       4.4820     -0.00000
     11       5.4105     -0.00000
     12       6.2632     -0.00000
     13       7.1214     -0.00000
     14       7.7325     -0.00000
     15       8.1405     -0.00000
     16       8.5692     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7473      1.00000
      2      -3.8294      1.00000
      3      -2.4681      1.00000
      4      -0.9848      1.00000
      5      -0.7102      1.00000
      6      -0.0690      1.00000
      7       1.2907      1.00000
      8       2.2082      1.00000
      9       3.3148      0.31214
     10       4.4820     -0.00000
     11       5.4105     -0.00000
     12       6.2632     -0.00000
     13       7.1214     -0.00000
     14       7.7325     -0.00000
     15       8.1405     -0.00000
     16       8.5692     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2277      1.00000
      2      -4.3061      1.00000
      3      -2.9376      1.00000
      4      -1.0957      1.00000
      5       1.1158      1.00000
      6       2.1061      1.00000
      7       2.2743      1.00000
      8       2.9873      1.03144
      9       3.4803     -0.02973
     10       4.2415     -0.00000
     11       4.4858     -0.00000
     12       4.8439     -0.00000
     13       6.2057     -0.00000
     14       6.8453     -0.00000
     15       7.2090     -0.00000
     16       8.6684     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2277      1.00000
      2      -4.3061      1.00000
      3      -2.9376      1.00000
      4      -1.0957      1.00000
      5       1.1158      1.00000
      6       2.1061      1.00000
      7       2.2743      1.00000
      8       2.9873      1.03144
      9       3.4803     -0.02973
     10       4.2415     -0.00000
     11       4.4858     -0.00000
     12       4.8439     -0.00000
     13       6.2057     -0.00000
     14       6.8453     -0.00000
     15       7.2090     -0.00000
     16       8.6660     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2277      1.00000
      2      -4.3061      1.00000
      3      -2.9376      1.00000
      4      -1.0957      1.00000
      5       1.1158      1.00000
      6       2.1061      1.00000
      7       2.2743      1.00000
      8       2.9873      1.03144
      9       3.4803     -0.02973
     10       4.2415     -0.00000
     11       4.4858     -0.00000
     12       4.8439     -0.00000
     13       6.2057     -0.00000
     14       6.8453     -0.00000
     15       7.2090     -0.00000
     16       8.6647     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9443      1.00000
      2      -1.9218      1.00000
      3      -1.0489      1.00000
      4      -1.0040      1.00000
      5       0.0858      1.00000
      6       0.4561      1.00000
      7       1.7223      1.00000
      8       1.8988      1.00000
      9       2.5392      1.00000
     10       2.5828      1.00001
     11       4.2060     -0.00000
     12       5.0415     -0.00000
     13       5.2427     -0.00000
     14       6.1428     -0.00000
     15       7.0475     -0.00000
     16       7.3368     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9443      1.00000
      2      -1.9218      1.00000
      3      -1.0489      1.00000
      4      -1.0040      1.00000
      5       0.0858      1.00000
      6       0.4561      1.00000
      7       1.7223      1.00000
      8       1.8988      1.00000
      9       2.5392      1.00000
     10       2.5828      1.00001
     11       4.2060     -0.00000
     12       5.0415     -0.00000
     13       5.2427     -0.00000
     14       6.1428     -0.00000
     15       7.0475     -0.00000
     16       7.3368     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9443      1.00000
      2      -1.9218      1.00000
      3      -1.0489      1.00000
      4      -1.0040      1.00000
      5       0.0858      1.00000
      6       0.4561      1.00000
      7       1.7223      1.00000
      8       1.8988      1.00000
      9       2.5392      1.00000
     10       2.5828      1.00001
     11       4.2060     -0.00000
     12       5.0415     -0.00000
     13       5.2427     -0.00000
     14       6.1428     -0.00000
     15       7.0475     -0.00000
     16       7.3368     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.768  23.496   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.496   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469   0.000  -0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.345 -61.612  -0.000  -0.148  -0.000   0.000  -0.013   0.000
-61.612  32.910   0.000   0.069   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.076   0.000  -0.000  -0.322  -0.000   0.000
 -0.148   0.069   0.000   1.760  -0.000  -0.000  -0.270   0.000
 -0.000   0.000  -0.000  -0.000   2.076   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.013   0.008  -0.000  -0.270   0.000   0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.028   0.015  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.015  -0.008   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     57.3665: real time     57.5695
    FORNL :  cpu time      0.2273: real time      0.2291
    FORCOR:  cpu time      1.2538: real time      1.2568
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.497E-06 -.705E-06 0.182E+03   0.505E-13 0.260E-13 -.181E+03   -.568E-06 0.336E-06 -.118E+01
   0.727E-07 0.208E-05 0.907E+02   -.361E-14 0.663E-14 -.905E+02   -.378E-09 -.141E-05 -.929E-01
   0.169E-05 0.178E-05 -.636E+00   -.137E-12 -.891E-13 0.685E+00   -.205E-05 -.201E-05 -.400E-01
   0.754E-05 0.318E-05 -.925E+02   0.131E-12 0.839E-13 0.920E+02   -.823E-05 -.416E-05 0.444E+00
   0.697E-06 0.550E-05 -.179E+03   -.365E-13 -.241E-13 0.179E+03   -.691E-06 -.592E-05 0.863E+00
 -----------------------------------------------------------------------------------------------
   0.109E-04 0.124E-04 0.282E-01   0.439E-14 0.346E-14 0.000E+00   -.115E-04 -.132E-04 -.577E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.168203
      0.00000      0.00000      2.33311         0.000001      0.000001      0.136903
      1.42873      0.82488      4.66892        -0.000001     -0.000000      0.005393
      2.85746      1.64976      6.99887         0.000000     -0.000000      0.013369
      0.00000      0.00000      9.40012         0.000000     -0.000000      0.012539
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.022229


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82646880 eV

  energy  without entropy=      -13.82546096  energy(sigma->0) =      -13.82613286
 
 d Force = 0.5975836E-04[ 0.581E-04, 0.614E-04]  d Energy = 0.6688357E-04-0.713E-05
 d Force = 0.5559440E+00[ 0.556E+00, 0.556E+00]  d Ewald  = 0.5559440E+00-0.939E-09


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


    POTLOK:  cpu time      1.2532: real time      1.2563


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.176E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0379
 eigenvalue spectrum of G is  1.0379


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


    WAVPRE:  cpu time      0.0039: real time      0.0378
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2521: real time      1.2553
    EDDIAG:  cpu time     77.9990: real time     78.2992
    CHARGE:  cpu time      0.0976: real time      0.0981
 writing wavefunctions
     LOOP+:  cpu time    854.4830: real time    857.9297


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


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.8012: real time      0.8030
    TRIAL :  cpu time     78.0121: real time     78.3144
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.3728: real time     79.7498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1300714E-02  (-0.4922018E-02)
 number of electron      15.0000000 magnetization      -0.0032655
 augmentation part       -0.0005239 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.10189065
  -exchange      EXHF   =        33.22459517
  -V(xc)+E(xc)   XCENC  =       -83.56112645
  PAW double counting   =    100052.32134745   -99951.35828982
  entropy T*S    EENTRO =        -0.00110588
  eigenvalues    EBANDS =       -35.06522913
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82516120 eV

  energy without entropy =      -13.82405532  energy(sigma->0) =      -13.82479257
  exchange ACFDT corr.  =        -0.00747118  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time     78.1765: real time     78.4767
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.5331: real time     79.8370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2541313E-03  (-0.1723515E-02)
 number of electron      15.0000000 magnetization      -0.0032915
 augmentation part       -0.0005253 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.04484713
  -exchange      EXHF   =        33.22415298
  -V(xc)+E(xc)   XCENC  =       -83.56124742
  PAW double counting   =    100047.72154680   -99946.75847545
  entropy T*S    EENTRO =        -0.00110831
  eigenvalues    EBANDS =       -35.12194820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82541533 eV

  energy without entropy =      -13.82430702  energy(sigma->0) =      -13.82504589
  exchange ACFDT corr.  =        -0.00755531  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7974: real time      0.7992
    TRIAL :  cpu time     78.1891: real time     78.4914
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.5455: real time     79.8515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1029200E-02  (-0.3285518E-03)
 number of electron      15.0000000 magnetization      -0.0033224
 augmentation part       -0.0005263 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -691.99161895
  -exchange      EXHF   =        33.22393633
  -V(xc)+E(xc)   XCENC  =       -83.56133810
  PAW double counting   =    100048.62408790   -99947.66100071
  entropy T*S    EENTRO =        -0.00110193
  eigenvalues    EBANDS =       -35.17591167
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82644453 eV

  energy without entropy =      -13.82534261  energy(sigma->0) =      -13.82607722
  exchange ACFDT corr.  =        -0.00751293  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7999: real time      0.8017
    TRIAL :  cpu time     78.2082: real time     78.5076
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     79.5667: real time     79.8698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3217289E-03  (-0.9114591E-03)
 number of electron      15.0000000 magnetization      -0.0033549
 augmentation part       -0.0005251 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.00243323
  -exchange      EXHF   =        33.22393052
  -V(xc)+E(xc)   XCENC  =       -83.56134989
  PAW double counting   =    100051.14620391   -99950.18315209
  entropy T*S    EENTRO =        -0.00110661
  eigenvalues    EBANDS =       -35.16472907
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82612280 eV

  energy without entropy =      -13.82501619  energy(sigma->0) =      -13.82575393
  exchange ACFDT corr.  =        -0.00750001  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8015: real time      0.8032
    TRIAL :  cpu time     78.2420: real time     78.5411
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.6022: real time     79.9050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3578039E-03  ( 0.3121477E-04)
 number of electron      15.0000000 magnetization      -0.0033894
 augmentation part       -0.0005240 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.04053959
  -exchange      EXHF   =        33.22393805
  -V(xc)+E(xc)   XCENC  =       -83.56133328
  PAW double counting   =    100052.26728424   -99951.30420862
  entropy T*S    EENTRO =        -0.00111118
  eigenvalues    EBANDS =       -35.12702377
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82648061 eV

  energy without entropy =      -13.82536943  energy(sigma->0) =      -13.82611021
  exchange ACFDT corr.  =        -0.00750989  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7969: real time      0.7986
    TRIAL :  cpu time     78.2552: real time     78.5565
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.6105: real time     79.9155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4909590E-04  (-0.2330360E-03)
 number of electron      15.0000000 magnetization      -0.0034253
 augmentation part       -0.0005230 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.04178057
  -exchange      EXHF   =        33.22393849
  -V(xc)+E(xc)   XCENC  =       -83.56132918
  PAW double counting   =    100054.75932462   -99953.79625545
  entropy T*S    EENTRO =        -0.00111345
  eigenvalues    EBANDS =       -35.12572721
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82643151 eV

  energy without entropy =      -13.82531806  energy(sigma->0) =      -13.82606036
  exchange ACFDT corr.  =        -0.00751523  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7979: real time      0.7997
    TRIAL :  cpu time     78.2280: real time     78.5282
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.5845: real time     79.8884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4331825E-04  (-0.3407908E-04)
 number of electron      15.0000000 magnetization      -0.0034613
 augmentation part       -0.0005212 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.02193111
  -exchange      EXHF   =        33.22393616
  -V(xc)+E(xc)   XCENC  =       -83.56133636
  PAW double counting   =    100058.22354108   -99957.26046837
  entropy T*S    EENTRO =        -0.00111745
  eigenvalues    EBANDS =       -35.14561175
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82647483 eV

  energy without entropy =      -13.82535737  energy(sigma->0) =      -13.82610234
  exchange ACFDT corr.  =        -0.00751397  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7966: real time      0.7984
    TRIAL :  cpu time     78.2611: real time     78.5612
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.6161: real time     79.9198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2452624E-04  (-0.2866146E-04)
 number of electron      15.0000000 magnetization      -0.0034978
 augmentation part       -0.0005189 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.01927083
  -exchange      EXHF   =        33.22393637
  -V(xc)+E(xc)   XCENC  =       -83.56133408
  PAW double counting   =    100061.09636167   -99960.13327961
  entropy T*S    EENTRO =        -0.00111999
  eigenvalues    EBANDS =       -35.14830442
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82649935 eV

  energy without entropy =      -13.82537936  energy(sigma->0) =      -13.82612602
  exchange ACFDT corr.  =        -0.00751853  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7987: real time      0.8005
    TRIAL :  cpu time     78.2965: real time     78.5985
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.6536: real time     79.9594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7371105E-05  (-0.2890527E-04)
 number of electron      15.0000000 magnetization      -0.0035350
 augmentation part       -0.0005170 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.02816274
  -exchange      EXHF   =        33.22394974
  -V(xc)+E(xc)   XCENC  =       -83.56132552
  PAW double counting   =    100064.06739793   -99963.10430648
  entropy T*S    EENTRO =        -0.00112020
  eigenvalues    EBANDS =       -35.13943391
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82649198 eV

  energy without entropy =      -13.82537178  energy(sigma->0) =      -13.82611858
  exchange ACFDT corr.  =        -0.00752236  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.8004: real time      0.8022
    TRIAL :  cpu time     78.2358: real time     78.5337
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     79.5943: real time     79.8960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1389932E-04  ( 0.2821782E-06)
 number of electron      15.0000000 magnetization      -0.0035725
 augmentation part       -0.0005152 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.03129947
  -exchange      EXHF   =        33.22396441
  -V(xc)+E(xc)   XCENC  =       -83.56132218
  PAW double counting   =    100067.37819551   -99966.41510846
  entropy T*S    EENTRO =        -0.00112163
  eigenvalues    EBANDS =       -35.13632447
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82650588 eV

  energy without entropy =      -13.82538425  energy(sigma->0) =      -13.82613201
  exchange ACFDT corr.  =        -0.00752148  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time     78.2341: real time     78.5304
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     77.9968: real time     78.2910
    CHARGE:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time    157.5881: real time    158.1823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3051500E-05  (-0.9877101E-05)
 number of electron      15.0000000 magnetization      -0.0036103
 augmentation part       -0.0005135 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.13512473
  -Hartree energ DENC   =      -692.02913781
  -exchange      EXHF   =        33.22393962
  -V(xc)+E(xc)   XCENC  =       -83.56132569
  PAW double counting   =    100070.18495830   -99969.22187342
  entropy T*S    EENTRO =        -0.00112414
  eigenvalues    EBANDS =       -35.13846862
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82650283 eV

  energy without entropy =      -13.82537869  energy(sigma->0) =      -13.82612812
  exchange ACFDT corr.  =        -0.00752234  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0630


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8760       2 -69.7610       3 -69.8504       4 -69.7850       5 -69.9339
 
 
 
 E-fermi :   3.2698     XC(G=0):  -5.1262     alpha+bet : -8.9779

 Fermi energy:         3.2697738730

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8672      1.00000
      2      -9.9666      1.00000
      3      -8.6237      1.00000
      4      -6.7595      1.00000
      5      -4.3644      1.00000
      6      -1.6040      1.00000
      7       1.5713      1.00000
      8       4.5938     -0.00000
      9       5.4121     -0.00000
     10       7.9221     -0.00000
     11       7.9734     -0.00000
     12      11.8894      0.00000
     13      12.1666      0.00000
     14      16.0914      0.00000
     15      16.0983      0.00000
     16      16.1018      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3977      1.00000
      2      -9.4959      1.00000
      3      -8.1504      1.00000
      4      -6.2829      1.00000
      5      -3.8789      1.00000
      6      -1.1316      1.00000
      7       2.0490      1.00000
      8       5.0021     -0.00000
      9       5.8036     -0.00000
     10       8.2921     -0.00000
     11       8.3384     -0.00000
     12      11.3711      0.00000
     13      11.8487      0.00000
     14      12.2921      0.00000
     15      12.6694      0.00000
     16      13.1876      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3977      1.00000
      2      -9.4959      1.00000
      3      -8.1504      1.00000
      4      -6.2829      1.00000
      5      -3.8789      1.00000
      6      -1.1316      1.00000
      7       2.0490      1.00000
      8       5.0021     -0.00000
      9       5.8036     -0.00000
     10       8.2921     -0.00000
     11       8.3384     -0.00000
     12      11.3711      0.00000
     13      11.8487      0.00000
     14      12.2921      0.00000
     15      12.6694      0.00000
     16      13.1877      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3977      1.00000
      2      -9.4959      1.00000
      3      -8.1504      1.00000
      4      -6.2829      1.00000
      5      -3.8789      1.00000
      6      -1.1316      1.00000
      7       2.0490      1.00000
      8       5.0021     -0.00000
      9       5.8036     -0.00000
     10       8.2921     -0.00000
     11       8.3384     -0.00000
     12      11.3711      0.00000
     13      11.8487      0.00000
     14      12.2921      0.00000
     15      12.6694      0.00000
     16      13.1876      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9881      1.00000
      2      -8.0823      1.00000
      3      -6.7283      1.00000
      4      -4.8525      1.00000
      5      -2.4302      1.00000
      6       0.2730      1.00000
      7       3.3800      0.10230
      8       5.6649     -0.00000
      9       6.5449     -0.00000
     10       6.8907     -0.00000
     11       7.0539     -0.00000
     12       8.0713     -0.00000
     13       9.4013      0.00000
     14       9.5744      0.00000
     15       9.8001      0.00000
     16      11.5754      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9881      1.00000
      2      -8.0823      1.00000
      3      -6.7283      1.00000
      4      -4.8525      1.00000
      5      -2.4302      1.00000
      6       0.2730      1.00000
      7       3.3800      0.10230
      8       5.6649     -0.00000
      9       6.5449     -0.00000
     10       6.8907     -0.00000
     11       7.0539     -0.00000
     12       8.0713     -0.00000
     13       9.4013      0.00000
     14       9.5744      0.00000
     15       9.8001      0.00000
     16      11.5728      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9881      1.00000
      2      -8.0823      1.00000
      3      -6.7283      1.00000
      4      -4.8525      1.00000
      5      -2.4302      1.00000
      6       0.2730      1.00000
      7       3.3800      0.10230
      8       5.6649     -0.00000
      9       6.5449     -0.00000
     10       6.8907     -0.00000
     11       7.0539     -0.00000
     12       8.0713     -0.00000
     13       9.4013      0.00000
     14       9.5744      0.00000
     15       9.8001      0.00000
     16      11.5714      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6307      1.00000
      2      -5.7186      1.00000
      3      -4.3526      1.00000
      4      -2.4813      1.00000
      5      -0.1606      1.00000
      6       0.8990      1.00000
      7       1.8619      1.00000
      8       2.8362      1.00445
      9       3.3910      0.07575
     10       5.0773     -0.00000
     11       5.7758     -0.00000
     12       7.2949     -0.00000
     13       8.3133     -0.00000
     14       8.9455      0.00000
     15       9.5770      0.00000
     16      10.6262      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6307      1.00000
      2      -5.7186      1.00000
      3      -4.3526      1.00000
      4      -2.4813      1.00000
      5      -0.1606      1.00000
      6       0.8990      1.00000
      7       1.8619      1.00000
      8       2.8362      1.00445
      9       3.3910      0.07575
     10       5.0773     -0.00000
     11       5.7758     -0.00000
     12       7.2949     -0.00000
     13       8.3133     -0.00000
     14       8.9455      0.00000
     15       9.5770      0.00000
     16      10.6271      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6307      1.00000
      2      -5.7186      1.00000
      3      -4.3526      1.00000
      4      -2.4813      1.00000
      5      -0.1606      1.00000
      6       0.8990      1.00000
      7       1.8619      1.00000
      8       2.8362      1.00445
      9       3.3910      0.07574
     10       5.0773     -0.00000
     11       5.7758     -0.00000
     12       7.2949     -0.00000
     13       8.3133     -0.00000
     14       8.9455      0.00000
     15       9.5770      0.00000
     16      10.6261      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3246      1.00000
      2      -3.3001      1.00000
      3      -2.4165      1.00000
      4      -2.4089      1.00000
      5      -1.2831      1.00000
      6      -0.8967      1.00000
      7       0.6524      1.00000
      8       1.3860      1.00000
      9       3.3592      0.16038
     10       3.5122     -0.03543
     11       5.6657     -0.00000
     12       6.0085     -0.00000
     13       8.3684     -0.00000
     14       8.8356      0.00000
     15      10.2430      0.00000
     16      10.5182      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3246      1.00000
      2      -3.3001      1.00000
      3      -2.4165      1.00000
      4      -2.4089      1.00000
      5      -1.2831      1.00000
      6      -0.8967      1.00000
      7       0.6524      1.00000
      8       1.3860      1.00000
      9       3.3592      0.16038
     10       3.5122     -0.03543
     11       5.6657     -0.00000
     12       6.0085     -0.00000
     13       8.3684     -0.00000
     14       8.8356      0.00000
     15      10.2430      0.00000
     16      10.5181      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3246      1.00000
      2      -3.3001      1.00000
      3      -2.4165      1.00000
      4      -2.4089      1.00000
      5      -1.2831      1.00000
      6      -0.8967      1.00000
      7       0.6524      1.00000
      8       1.3860      1.00000
      9       3.3592      0.16037
     10       3.5122     -0.03543
     11       5.6657     -0.00000
     12       6.0085     -0.00000
     13       8.3684     -0.00000
     14       8.8356      0.00000
     15      10.2430      0.00000
     16      10.5181      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4584      1.00000
      2      -8.5540      1.00000
      3      -7.2029      1.00000
      4      -5.3296      1.00000
      5      -2.9115      1.00000
      6      -0.1906      1.00000
      7       2.9674      1.02720
      8       5.7657     -0.00000
      9       6.5680     -0.00000
     10       8.5700     -0.00000
     11       8.6924     -0.00000
     12       9.3347      0.00000
     13       9.4706      0.00000
     14       9.7178      0.00000
     15       9.9179      0.00000
     16      10.6275      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4584      1.00000
      2      -8.5540      1.00000
      3      -7.2029      1.00000
      4      -5.3296      1.00000
      5      -2.9115      1.00000
      6      -0.1906      1.00000
      7       2.9674      1.02720
      8       5.7657     -0.00000
      9       6.5680     -0.00000
     10       8.5700     -0.00000
     11       8.6924     -0.00000
     12       9.3347      0.00000
     13       9.4706      0.00000
     14       9.7178      0.00000
     15       9.9179      0.00000
     16      10.6277      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4584      1.00000
      2      -8.5540      1.00000
      3      -7.2029      1.00000
      4      -5.3296      1.00000
      5      -2.9115      1.00000
      6      -0.1906      1.00000
      7       2.9674      1.02720
      8       5.7657     -0.00000
      9       6.5680     -0.00000
     10       8.5700     -0.00000
     11       8.6924     -0.00000
     12       9.3347      0.00000
     13       9.4706      0.00000
     14       9.7178      0.00000
     15       9.9179      0.00000
     16      10.6275      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5771      1.00000
      2      -6.6665      1.00000
      3      -5.3044      1.00000
      4      -3.4265      1.00000
      5      -1.0100      1.00000
      6       1.6076      1.00000
      7       3.5749     -0.02662
      8       4.5110     -0.00000
      9       5.1210     -0.00000
     10       5.9285     -0.00000
     11       6.9518     -0.00000
     12       7.4451     -0.00000
     13       7.8230     -0.00000
     14       8.1549     -0.00000
     15       8.2570     -0.00000
     16       9.2859      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5771      1.00000
      2      -6.6665      1.00000
      3      -5.3044      1.00000
      4      -3.4265      1.00000
      5      -1.0100      1.00000
      6       1.6076      1.00000
      7       3.5749     -0.02662
      8       4.5110     -0.00000
      9       5.1210     -0.00000
     10       5.9285     -0.00000
     11       6.9518     -0.00000
     12       7.4451     -0.00000
     13       7.8230     -0.00000
     14       8.1549     -0.00000
     15       8.2570     -0.00000
     16       9.2859      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5771      1.00000
      2      -6.6665      1.00000
      3      -5.3044      1.00000
      4      -3.4265      1.00000
      5      -1.0100      1.00000
      6       1.6076      1.00000
      7       3.5749     -0.02662
      8       4.5110     -0.00000
      9       5.1210     -0.00000
     10       5.9285     -0.00000
     11       6.9518     -0.00000
     12       7.4451     -0.00000
     13       7.8230     -0.00000
     14       8.1549     -0.00000
     15       8.2570     -0.00000
     16       9.2859      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5771      1.00000
      2      -6.6665      1.00000
      3      -5.3044      1.00000
      4      -3.4265      1.00000
      5      -1.0100      1.00000
      6       1.6076      1.00000
      7       3.5749     -0.02662
      8       4.5110     -0.00000
      9       5.1210     -0.00000
     10       5.9285     -0.00000
     11       6.9518     -0.00000
     12       7.4451     -0.00000
     13       7.8230     -0.00000
     14       8.1549     -0.00000
     15       8.2569     -0.00000
     16       9.6556      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5771      1.00000
      2      -6.6665      1.00000
      3      -5.3044      1.00000
      4      -3.4265      1.00000
      5      -1.0100      1.00000
      6       1.6076      1.00000
      7       3.5749     -0.02662
      8       4.5110     -0.00000
      9       5.1210     -0.00000
     10       5.9285     -0.00000
     11       6.9518     -0.00000
     12       7.4451     -0.00000
     13       7.8230     -0.00000
     14       8.1549     -0.00000
     15       8.2570     -0.00000
     16       9.2859      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5771      1.00000
      2      -6.6665      1.00000
      3      -5.3044      1.00000
      4      -3.4265      1.00000
      5      -1.0100      1.00000
      6       1.6076      1.00000
      7       3.5749     -0.02662
      8       4.5110     -0.00000
      9       5.1210     -0.00000
     10       5.9285     -0.00000
     11       6.9518     -0.00000
     12       7.4451     -0.00000
     13       7.8230     -0.00000
     14       8.1549     -0.00000
     15       8.2570     -0.00000
     16       9.2859      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7422      1.00000
      2      -3.8273      1.00000
      3      -2.4662      1.00000
      4      -0.9797      1.00000
      5      -0.7061      1.00000
      6      -0.0670      1.00000
      7       1.2923      1.00000
      8       2.2098      1.00000
      9       3.3194      0.29675
     10       4.4839     -0.00000
     11       5.4127     -0.00000
     12       6.2665     -0.00000
     13       7.1225     -0.00000
     14       7.7329     -0.00000
     15       8.1419     -0.00000
     16       8.5708     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7422      1.00000
      2      -3.8273      1.00000
      3      -2.4662      1.00000
      4      -0.9797      1.00000
      5      -0.7061      1.00000
      6      -0.0670      1.00000
      7       1.2923      1.00000
      8       2.2098      1.00000
      9       3.3194      0.29675
     10       4.4839     -0.00000
     11       5.4127     -0.00000
     12       6.2665     -0.00000
     13       7.1225     -0.00000
     14       7.7329     -0.00000
     15       8.1419     -0.00000
     16       8.5708     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7422      1.00000
      2      -3.8273      1.00000
      3      -2.4662      1.00000
      4      -0.9797      1.00000
      5      -0.7061      1.00000
      6      -0.0670      1.00000
      7       1.2923      1.00000
      8       2.2098      1.00000
      9       3.3194      0.29675
     10       4.4839     -0.00000
     11       5.4127     -0.00000
     12       6.2665     -0.00000
     13       7.1225     -0.00000
     14       7.7329     -0.00000
     15       8.1419     -0.00000
     16       8.5708     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7422      1.00000
      2      -3.8273      1.00000
      3      -2.4662      1.00000
      4      -0.9797      1.00000
      5      -0.7061      1.00000
      6      -0.0670      1.00000
      7       1.2923      1.00000
      8       2.2098      1.00000
      9       3.3194      0.29675
     10       4.4839     -0.00000
     11       5.4127     -0.00000
     12       6.2665     -0.00000
     13       7.1225     -0.00000
     14       7.7329     -0.00000
     15       8.1419     -0.00000
     16       8.5708     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7422      1.00000
      2      -3.8273      1.00000
      3      -2.4662      1.00000
      4      -0.9797      1.00000
      5      -0.7061      1.00000
      6      -0.0670      1.00000
      7       1.2923      1.00000
      8       2.2098      1.00000
      9       3.3194      0.29675
     10       4.4839     -0.00000
     11       5.4127     -0.00000
     12       6.2665     -0.00000
     13       7.1225     -0.00000
     14       7.7329     -0.00000
     15       8.1419     -0.00000
     16       8.5708     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7422      1.00000
      2      -3.8273      1.00000
      3      -2.4662      1.00000
      4      -0.9797      1.00000
      5      -0.7061      1.00000
      6      -0.0670      1.00000
      7       1.2923      1.00000
      8       2.2098      1.00000
      9       3.3194      0.29675
     10       4.4839     -0.00000
     11       5.4127     -0.00000
     12       6.2665     -0.00000
     13       7.1225     -0.00000
     14       7.7329     -0.00000
     15       8.1419     -0.00000
     16       8.5708     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2226      1.00000
      2      -4.3041      1.00000
      3      -2.9358      1.00000
      4      -1.0918      1.00000
      5       1.1176      1.00000
      6       2.1110      1.00000
      7       2.2785      1.00000
      8       2.9892      1.03170
      9       3.4816     -0.03006
     10       4.2423     -0.00000
     11       4.4885     -0.00000
     12       4.8459     -0.00000
     13       6.2088     -0.00000
     14       6.8488     -0.00000
     15       7.2091     -0.00000
     16       8.6709     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2226      1.00000
      2      -4.3041      1.00000
      3      -2.9358      1.00000
      4      -1.0918      1.00000
      5       1.1176      1.00000
      6       2.1110      1.00000
      7       2.2785      1.00000
      8       2.9892      1.03170
      9       3.4816     -0.03006
     10       4.2423     -0.00000
     11       4.4885     -0.00000
     12       4.8459     -0.00000
     13       6.2088     -0.00000
     14       6.8488     -0.00000
     15       7.2091     -0.00000
     16       8.6892     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2226      1.00000
      2      -4.3041      1.00000
      3      -2.9358      1.00000
      4      -1.0918      1.00000
      5       1.1176      1.00000
      6       2.1110      1.00000
      7       2.2785      1.00000
      8       2.9892      1.03170
      9       3.4816     -0.03006
     10       4.2423     -0.00000
     11       4.4885     -0.00000
     12       4.8459     -0.00000
     13       6.2088     -0.00000
     14       6.8488     -0.00000
     15       7.2091     -0.00000
     16       8.6702     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9390      1.00000
      2      -1.9169      1.00000
      3      -1.0466      1.00000
      4      -1.0021      1.00000
      5       0.0877      1.00000
      6       0.4581      1.00000
      7       1.7273      1.00000
      8       1.9021      1.00000
      9       2.5440      1.00000
     10       2.5836      1.00001
     11       4.2075     -0.00000
     12       5.0430     -0.00000
     13       5.2438     -0.00000
     14       6.1465     -0.00000
     15       7.0494     -0.00000
     16       7.3381     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9390      1.00000
      2      -1.9169      1.00000
      3      -1.0466      1.00000
      4      -1.0021      1.00000
      5       0.0877      1.00000
      6       0.4581      1.00000
      7       1.7273      1.00000
      8       1.9021      1.00000
      9       2.5440      1.00000
     10       2.5836      1.00001
     11       4.2075     -0.00000
     12       5.0430     -0.00000
     13       5.2438     -0.00000
     14       6.1465     -0.00000
     15       7.0494     -0.00000
     16       7.3381     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9390      1.00000
      2      -1.9169      1.00000
      3      -1.0466      1.00000
      4      -1.0021      1.00000
      5       0.0877      1.00000
      6       0.4581      1.00000
      7       1.7273      1.00000
      8       1.9021      1.00000
      9       2.5440      1.00000
     10       2.5836      1.00001
     11       4.2075     -0.00000
     12       5.0430     -0.00000
     13       5.2438     -0.00000
     14       6.1465     -0.00000
     15       7.0494     -0.00000
     16       7.3381     -0.00000
 Fermi energy:         3.2697738730

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8686      1.00000
      2      -9.9679      1.00000
      3      -8.6251      1.00000
      4      -6.7619      1.00000
      5      -4.3658      1.00000
      6      -1.6052      1.00000
      7       1.5699      1.00000
      8       4.5930     -0.00000
      9       5.4119     -0.00000
     10       7.9217     -0.00000
     11       7.9728     -0.00000
     12      11.8889      0.00000
     13      12.1660      0.00000
     14      16.0906      0.00000
     15      16.0999      0.00000
     16      16.1203      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3991      1.00000
      2      -9.4973      1.00000
      3      -8.1518      1.00000
      4      -6.2853      1.00000
      5      -3.8804      1.00000
      6      -1.1329      1.00000
      7       2.0476      1.00000
      8       5.0013     -0.00000
      9       5.8034     -0.00000
     10       8.2917     -0.00000
     11       8.3377     -0.00000
     12      11.3701      0.00000
     13      11.8478      0.00000
     14      12.2916      0.00000
     15      12.6685      0.00000
     16      13.1873      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3991      1.00000
      2      -9.4973      1.00000
      3      -8.1518      1.00000
      4      -6.2853      1.00000
      5      -3.8804      1.00000
      6      -1.1329      1.00000
      7       2.0476      1.00000
      8       5.0013     -0.00000
      9       5.8034     -0.00000
     10       8.2917     -0.00000
     11       8.3377     -0.00000
     12      11.3701      0.00000
     13      11.8478      0.00000
     14      12.2916      0.00000
     15      12.6685      0.00000
     16      13.1871      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3991      1.00000
      2      -9.4973      1.00000
      3      -8.1518      1.00000
      4      -6.2853      1.00000
      5      -3.8804      1.00000
      6      -1.1329      1.00000
      7       2.0476      1.00000
      8       5.0013     -0.00000
      9       5.8034     -0.00000
     10       8.2917     -0.00000
     11       8.3377     -0.00000
     12      11.3701      0.00000
     13      11.8478      0.00000
     14      12.2916      0.00000
     15      12.6685      0.00000
     16      13.1867      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -8.0837      1.00000
      3      -6.7298      1.00000
      4      -4.8551      1.00000
      5      -2.4318      1.00000
      6       0.2717      1.00000
      7       3.3786      0.10560
      8       5.6639     -0.00000
      9       6.5439     -0.00000
     10       6.8895     -0.00000
     11       7.0535     -0.00000
     12       8.0699     -0.00000
     13       9.4004      0.00000
     14       9.5732      0.00000
     15       9.7987      0.00000
     16      11.5737      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -8.0837      1.00000
      3      -6.7298      1.00000
      4      -4.8551      1.00000
      5      -2.4318      1.00000
      6       0.2717      1.00000
      7       3.3786      0.10560
      8       5.6639     -0.00000
      9       6.5439     -0.00000
     10       6.8895     -0.00000
     11       7.0535     -0.00000
     12       8.0699     -0.00000
     13       9.4004      0.00000
     14       9.5732      0.00000
     15       9.7987      0.00000
     16      11.5699      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9895      1.00000
      2      -8.0837      1.00000
      3      -6.7298      1.00000
      4      -4.8551      1.00000
      5      -2.4318      1.00000
      6       0.2717      1.00000
      7       3.3786      0.10560
      8       5.6639     -0.00000
      9       6.5439     -0.00000
     10       6.8895     -0.00000
     11       7.0535     -0.00000
     12       8.0699     -0.00000
     13       9.4004      0.00000
     14       9.5732      0.00000
     15       9.7986      0.00000
     16      11.7042      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6321      1.00000
      2      -5.7201      1.00000
      3      -4.3543      1.00000
      4      -2.4843      1.00000
      5      -0.1623      1.00000
      6       0.8977      1.00000
      7       1.8607      1.00000
      8       2.8348      1.00435
      9       3.3888      0.08041
     10       5.0738     -0.00000
     11       5.7743     -0.00000
     12       7.2931     -0.00000
     13       8.3124     -0.00000
     14       8.9453      0.00000
     15       9.5757      0.00000
     16      10.6251      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6321      1.00000
      2      -5.7201      1.00000
      3      -4.3543      1.00000
      4      -2.4843      1.00000
      5      -0.1623      1.00000
      6       0.8977      1.00000
      7       1.8607      1.00000
      8       2.8348      1.00435
      9       3.3888      0.08041
     10       5.0738     -0.00000
     11       5.7743     -0.00000
     12       7.2931     -0.00000
     13       8.3124     -0.00000
     14       8.9453      0.00000
     15       9.5757      0.00000
     16      10.6263      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6321      1.00000
      2      -5.7201      1.00000
      3      -4.3543      1.00000
      4      -2.4843      1.00000
      5      -0.1623      1.00000
      6       0.8977      1.00000
      7       1.8607      1.00000
      8       2.8348      1.00435
      9       3.3888      0.08041
     10       5.0738     -0.00000
     11       5.7743     -0.00000
     12       7.2931     -0.00000
     13       8.3124     -0.00000
     14       8.9453      0.00000
     15       9.5757      0.00000
     16      10.6251      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3261      1.00000
      2      -3.3015      1.00000
      3      -2.4182      1.00000
      4      -2.4103      1.00000
      5      -1.2850      1.00000
      6      -0.8986      1.00000
      7       0.6497      1.00000
      8       1.3819      1.00000
      9       3.3561      0.16929
     10       3.5110     -0.03540
     11       5.6637     -0.00000
     12       6.0074     -0.00000
     13       8.3668     -0.00000
     14       8.8346      0.00000
     15      10.2420      0.00000
     16      10.5171      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3261      1.00000
      2      -3.3015      1.00000
      3      -2.4182      1.00000
      4      -2.4103      1.00000
      5      -1.2850      1.00000
      6      -0.8986      1.00000
      7       0.6497      1.00000
      8       1.3819      1.00000
      9       3.3561      0.16929
     10       3.5110     -0.03540
     11       5.6637     -0.00000
     12       6.0074     -0.00000
     13       8.3668     -0.00000
     14       8.8346      0.00000
     15      10.2420      0.00000
     16      10.5171      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3261      1.00000
      2      -3.3015      1.00000
      3      -2.4182      1.00000
      4      -2.4103      1.00000
      5      -1.2850      1.00000
      6      -0.8986      1.00000
      7       0.6497      1.00000
      8       1.3819      1.00000
      9       3.3561      0.16929
     10       3.5110     -0.03540
     11       5.6637     -0.00000
     12       6.0074     -0.00000
     13       8.3668     -0.00000
     14       8.8346      0.00000
     15      10.2424      0.00000
     16      10.5172      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4598      1.00000
      2      -8.5553      1.00000
      3      -7.2043      1.00000
      4      -5.3321      1.00000
      5      -2.9131      1.00000
      6      -0.1919      1.00000
      7       2.9659      1.02689
      8       5.7649     -0.00000
      9       6.5678     -0.00000
     10       8.5691     -0.00000
     11       8.6919     -0.00000
     12       9.3338      0.00000
     13       9.4695      0.00000
     14       9.7168      0.00000
     15       9.9171      0.00000
     16      10.6262      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4598      1.00000
      2      -8.5553      1.00000
      3      -7.2043      1.00000
      4      -5.3321      1.00000
      5      -2.9131      1.00000
      6      -0.1919      1.00000
      7       2.9659      1.02689
      8       5.7649     -0.00000
      9       6.5678     -0.00000
     10       8.5691     -0.00000
     11       8.6919     -0.00000
     12       9.3338      0.00000
     13       9.4695      0.00000
     14       9.7168      0.00000
     15       9.9171      0.00000
     16      10.6274      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4598      1.00000
      2      -8.5553      1.00000
      3      -7.2043      1.00000
      4      -5.3321      1.00000
      5      -2.9131      1.00000
      6      -0.1919      1.00000
      7       2.9659      1.02689
      8       5.7649     -0.00000
      9       6.5678     -0.00000
     10       8.5691     -0.00000
     11       8.6919     -0.00000
     12       9.3338      0.00000
     13       9.4695      0.00000
     14       9.7168      0.00000
     15       9.9171      0.00000
     16      10.6266      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5785      1.00000
      2      -6.6679      1.00000
      3      -5.3060      1.00000
      4      -3.4293      1.00000
      5      -1.0117      1.00000
      6       1.6063      1.00000
      7       3.5738     -0.02687
      8       4.5098     -0.00000
      9       5.1195     -0.00000
     10       5.9269     -0.00000
     11       6.9508     -0.00000
     12       7.4425     -0.00000
     13       7.8219     -0.00000
     14       8.1542     -0.00000
     15       8.2562     -0.00000
     16       9.2849      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5785      1.00000
      2      -6.6679      1.00000
      3      -5.3060      1.00000
      4      -3.4293      1.00000
      5      -1.0117      1.00000
      6       1.6063      1.00000
      7       3.5738     -0.02687
      8       4.5098     -0.00000
      9       5.1195     -0.00000
     10       5.9269     -0.00000
     11       6.9508     -0.00000
     12       7.4425     -0.00000
     13       7.8219     -0.00000
     14       8.1542     -0.00000
     15       8.2562     -0.00000
     16       9.2848      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5785      1.00000
      2      -6.6679      1.00000
      3      -5.3060      1.00000
      4      -3.4293      1.00000
      5      -1.0117      1.00000
      6       1.6063      1.00000
      7       3.5738     -0.02687
      8       4.5098     -0.00000
      9       5.1195     -0.00000
     10       5.9269     -0.00000
     11       6.9508     -0.00000
     12       7.4425     -0.00000
     13       7.8219     -0.00000
     14       8.1542     -0.00000
     15       8.2562     -0.00000
     16       9.2852      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5785      1.00000
      2      -6.6679      1.00000
      3      -5.3060      1.00000
      4      -3.4293      1.00000
      5      -1.0117      1.00000
      6       1.6063      1.00000
      7       3.5738     -0.02687
      8       4.5098     -0.00000
      9       5.1195     -0.00000
     10       5.9269     -0.00000
     11       6.9508     -0.00000
     12       7.4425     -0.00000
     13       7.8219     -0.00000
     14       8.1542     -0.00000
     15       8.2562     -0.00000
     16       9.2848      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5785      1.00000
      2      -6.6679      1.00000
      3      -5.3060      1.00000
      4      -3.4293      1.00000
      5      -1.0117      1.00000
      6       1.6063      1.00000
      7       3.5738     -0.02687
      8       4.5098     -0.00000
      9       5.1195     -0.00000
     10       5.9269     -0.00000
     11       6.9508     -0.00000
     12       7.4425     -0.00000
     13       7.8219     -0.00000
     14       8.1542     -0.00000
     15       8.2562     -0.00000
     16       9.2847      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5785      1.00000
      2      -6.6679      1.00000
      3      -5.3060      1.00000
      4      -3.4293      1.00000
      5      -1.0117      1.00000
      6       1.6063      1.00000
      7       3.5738     -0.02687
      8       4.5098     -0.00000
      9       5.1195     -0.00000
     10       5.9269     -0.00000
     11       6.9508     -0.00000
     12       7.4425     -0.00000
     13       7.8219     -0.00000
     14       8.1542     -0.00000
     15       8.2562     -0.00000
     16       9.2865      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7436      1.00000
      2      -3.8288      1.00000
      3      -2.4679      1.00000
      4      -0.9812      1.00000
      5      -0.7090      1.00000
      6      -0.0687      1.00000
      7       1.2907      1.00000
      8       2.2079      1.00000
      9       3.3157      0.31014
     10       4.4824     -0.00000
     11       5.4109     -0.00000
     12       6.2654     -0.00000
     13       7.1214     -0.00000
     14       7.7316     -0.00000
     15       8.1405     -0.00000
     16       8.5695     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7436      1.00000
      2      -3.8288      1.00000
      3      -2.4679      1.00000
      4      -0.9812      1.00000
      5      -0.7090      1.00000
      6      -0.0687      1.00000
      7       1.2907      1.00000
      8       2.2079      1.00000
      9       3.3157      0.31015
     10       4.4824     -0.00000
     11       5.4109     -0.00000
     12       6.2654     -0.00000
     13       7.1214     -0.00000
     14       7.7316     -0.00000
     15       8.1405     -0.00000
     16       8.5695     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7436      1.00000
      2      -3.8288      1.00000
      3      -2.4679      1.00000
      4      -0.9812      1.00000
      5      -0.7090      1.00000
      6      -0.0687      1.00000
      7       1.2907      1.00000
      8       2.2079      1.00000
      9       3.3157      0.31014
     10       4.4824     -0.00000
     11       5.4109     -0.00000
     12       6.2654     -0.00000
     13       7.1214     -0.00000
     14       7.7316     -0.00000
     15       8.1405     -0.00000
     16       8.5695     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7436      1.00000
      2      -3.8288      1.00000
      3      -2.4679      1.00000
      4      -0.9812      1.00000
      5      -0.7090      1.00000
      6      -0.0687      1.00000
      7       1.2907      1.00000
      8       2.2079      1.00000
      9       3.3157      0.31014
     10       4.4824     -0.00000
     11       5.4109     -0.00000
     12       6.2654     -0.00000
     13       7.1214     -0.00000
     14       7.7316     -0.00000
     15       8.1405     -0.00000
     16       8.5695     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7436      1.00000
      2      -3.8288      1.00000
      3      -2.4679      1.00000
      4      -0.9812      1.00000
      5      -0.7090      1.00000
      6      -0.0687      1.00000
      7       1.2907      1.00000
      8       2.2079      1.00000
      9       3.3157      0.31015
     10       4.4824     -0.00000
     11       5.4109     -0.00000
     12       6.2654     -0.00000
     13       7.1214     -0.00000
     14       7.7316     -0.00000
     15       8.1405     -0.00000
     16       8.5695     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7436      1.00000
      2      -3.8288      1.00000
      3      -2.4679      1.00000
      4      -0.9812      1.00000
      5      -0.7090      1.00000
      6      -0.0687      1.00000
      7       1.2907      1.00000
      8       2.2079      1.00000
      9       3.3157      0.31015
     10       4.4824     -0.00000
     11       5.4109     -0.00000
     12       6.2654     -0.00000
     13       7.1214     -0.00000
     14       7.7316     -0.00000
     15       8.1405     -0.00000
     16       8.5695     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2241      1.00000
      2      -4.3056      1.00000
      3      -2.9375      1.00000
      4      -1.0948      1.00000
      5       1.1159      1.00000
      6       2.1098      1.00000
      7       2.2772      1.00000
      8       2.9881      1.03150
      9       3.4804     -0.02967
     10       4.2413     -0.00000
     11       4.4864     -0.00000
     12       4.8441     -0.00000
     13       6.2063     -0.00000
     14       6.8460     -0.00000
     15       7.2076     -0.00000
     16       8.6671     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2241      1.00000
      2      -4.3056      1.00000
      3      -2.9375      1.00000
      4      -1.0948      1.00000
      5       1.1159      1.00000
      6       2.1098      1.00000
      7       2.2772      1.00000
      8       2.9881      1.03150
      9       3.4804     -0.02967
     10       4.2413     -0.00000
     11       4.4864     -0.00000
     12       4.8441     -0.00000
     13       6.2063     -0.00000
     14       6.8460     -0.00000
     15       7.2076     -0.00000
     16       8.6649     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2241      1.00000
      2      -4.3056      1.00000
      3      -2.9375      1.00000
      4      -1.0948      1.00000
      5       1.1159      1.00000
      6       2.1098      1.00000
      7       2.2772      1.00000
      8       2.9881      1.03150
      9       3.4804     -0.02967
     10       4.2413     -0.00000
     11       4.4864     -0.00000
     12       4.8441     -0.00000
     13       6.2063     -0.00000
     14       6.8460     -0.00000
     15       7.2076     -0.00000
     16       8.6638     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9404      1.00000
      2      -1.9182      1.00000
      3      -1.0480      1.00000
      4      -1.0036      1.00000
      5       0.0860      1.00000
      6       0.4564      1.00000
      7       1.7260      1.00000
      8       1.8997      1.00000
      9       2.5411      1.00000
     10       2.5821      1.00001
     11       4.2059     -0.00000
     12       5.0409     -0.00000
     13       5.2424     -0.00000
     14       6.1438     -0.00000
     15       7.0477     -0.00000
     16       7.3370     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9404      1.00000
      2      -1.9182      1.00000
      3      -1.0480      1.00000
      4      -1.0036      1.00000
      5       0.0860      1.00000
      6       0.4564      1.00000
      7       1.7260      1.00000
      8       1.8997      1.00000
      9       2.5411      1.00000
     10       2.5821      1.00001
     11       4.2059     -0.00000
     12       5.0409     -0.00000
     13       5.2424     -0.00000
     14       6.1438     -0.00000
     15       7.0477     -0.00000
     16       7.3370     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9404      1.00000
      2      -1.9182      1.00000
      3      -1.0480      1.00000
      4      -1.0036      1.00000
      5       0.0860      1.00000
      6       0.4564      1.00000
      7       1.7260      1.00000
      8       1.8997      1.00000
      9       2.5411      1.00000
     10       2.5821      1.00001
     11       4.2059     -0.00000
     12       5.0409     -0.00000
     13       5.2424     -0.00000
     14       6.1438     -0.00000
     15       7.0477     -0.00000
     16       7.3370     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.768  23.496   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.496   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.342 -61.610  -0.000  -0.148  -0.000   0.000  -0.012   0.000
-61.610  32.909   0.000   0.069   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.075  -0.000  -0.000  -0.322   0.000   0.000
 -0.148   0.069  -0.000   1.761  -0.000   0.000  -0.270   0.000
 -0.000   0.000  -0.000  -0.000   2.075   0.000   0.000  -0.322
  0.000  -0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.012   0.008   0.000  -0.270   0.000  -0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.033   0.017   0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.017  -0.009  -0.000  -0.001  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     57.3523: real time     57.5559
    FORNL :  cpu time      0.2278: real time      0.2296
    FORCOR:  cpu time      1.2544: real time      1.2574
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.103E-05 -.504E-06 0.182E+03   0.506E-13 0.259E-13 -.181E+03   -.136E-05 0.560E-06 -.118E+01
   0.189E-05 -.237E-05 0.907E+02   0.234E-14 0.573E-15 -.905E+02   -.201E-05 0.313E-05 -.880E-01
   0.865E-06 -.375E-06 -.641E+00   -.144E-12 -.790E-13 0.684E+00   -.124E-05 0.716E-06 -.398E-01
   0.441E-05 -.184E-05 -.924E+02   0.137E-12 0.841E-13 0.920E+02   -.506E-05 0.193E-05 0.438E+00
   0.181E-05 0.139E-05 -.179E+03   -.416E-13 -.281E-13 0.179E+03   -.196E-05 -.130E-05 0.863E+00
 -----------------------------------------------------------------------------------------------
   0.999E-05 -.427E-05 0.177E-01   0.439E-14 0.346E-14 0.000E+00   -.116E-04 0.504E-05 -.701E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.164395
      0.00000      0.00000      2.33311         0.000000      0.000001      0.136431
      1.42873      0.82488      4.66954        -0.000001     -0.000000      0.001944
      2.85746      1.64976      7.00015         0.000000      0.000000      0.009315
      0.00000      0.00000      9.40126         0.000000     -0.000000      0.016704
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001      0.010653


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82650283 eV

  energy  without entropy=      -13.82537869  energy(sigma->0) =      -13.82612812
 
 d Force = 0.3331396E-04[ 0.320E-04, 0.346E-04]  d Energy = 0.3402694E-04-0.713E-06
 d Force = 0.3203213E+00[ 0.320E+00, 0.320E+00]  d Ewald  = 0.3203213E+00-0.239E-09


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


    POTLOK:  cpu time      1.2562: real time      1.2592


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.178E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.8956
 eigenvalue spectrum of G is  5.8956  5.8956


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


    WAVPRE:  cpu time      0.0040: real time      0.1086
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0323: real time      0.0324
    POTLOK:  cpu time      1.2584: real time      1.2614
    EDDIAG:  cpu time     78.1767: real time     78.4756
    CHARGE:  cpu time      0.0978: real time      0.0983
 writing wavefunctions
     LOOP+:  cpu time   1093.2397: real time   1097.6863


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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7970: real time      0.7987
    TRIAL :  cpu time     78.1946: real time     78.4896
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.5508: real time     79.9286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1469879E-01  (-0.1128129E-01)
 number of electron      15.0000000 magnetization      -0.0038376
 augmentation part       -0.0008274 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -687.83017050
  -exchange      EXHF   =        33.20726142
  -V(xc)+E(xc)   XCENC  =       -83.56653263
  PAW double counting   =     99626.53125275   -99525.56616927
  entropy T*S    EENTRO =        -0.00226307
  eigenvalues    EBANDS =       -33.82538396
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81180710 eV

  energy without entropy =      -13.80954403  energy(sigma->0) =      -13.81105274
  exchange ACFDT corr.  =        -0.00857614  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7977: real time      0.7994
    TRIAL :  cpu time     78.2723: real time     78.5676
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0981: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.6289: real time     79.9279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5154237E-02  (-0.6833531E-02)
 number of electron      15.0000000 magnetization      -0.0038601
 augmentation part       -0.0008175 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.74063951
  -exchange      EXHF   =        33.20171346
  -V(xc)+E(xc)   XCENC  =       -83.56847751
  PAW double counting   =     99577.57484543   -99476.60972483
  entropy T*S    EENTRO =        -0.00232028
  eigenvalues    EBANDS =       -34.91245089
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81696133 eV

  energy without entropy =      -13.81464105  energy(sigma->0) =      -13.81618791
  exchange ACFDT corr.  =        -0.00956471  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time     78.3058: real time     78.6008
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.6615: real time     79.9602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4951603E-02  (-0.3565568E-02)
 number of electron      15.0000000 magnetization      -0.0038898
 augmentation part       -0.0008092 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.15117724
  -exchange      EXHF   =        33.19735719
  -V(xc)+E(xc)   XCENC  =       -83.57002897
  PAW double counting   =     99543.26502293   -99442.29993130
  entropy T*S    EENTRO =        -0.00228303
  eigenvalues    EBANDS =       -35.50087083
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82191294 eV

  energy without entropy =      -13.81962990  energy(sigma->0) =      -13.82115192
  exchange ACFDT corr.  =        -0.00883248  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.8001: real time      0.8017
    TRIAL :  cpu time     78.1729: real time     78.4690
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0979: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     79.5306: real time     79.8304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2180798E-02  (-0.2570633E-02)
 number of electron      15.0000000 magnetization      -0.0039219
 augmentation part       -0.0008058 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.36803473
  -exchange      EXHF   =        33.19612087
  -V(xc)+E(xc)   XCENC  =       -83.57046689
  PAW double counting   =     99537.54316741   -99436.57818186
  entropy T*S    EENTRO =        -0.00226950
  eigenvalues    EBANDS =       -35.28445108
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82409373 eV

  energy without entropy =      -13.82182424  energy(sigma->0) =      -13.82333723
  exchange ACFDT corr.  =        -0.00881563  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     78.1044: real time     78.4024
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0986: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     79.4622: real time     79.7639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499401E-02  (-0.7121280E-03)
 number of electron      15.0000000 magnetization      -0.0039551
 augmentation part       -0.0008007 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.70209540
  -exchange      EXHF   =        33.19644645
  -V(xc)+E(xc)   XCENC  =       -83.57035217
  PAW double counting   =     99551.21936539   -99450.25460224
  entropy T*S    EENTRO =        -0.00229983
  eigenvalues    EBANDS =       -34.95212125
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82559314 eV

  energy without entropy =      -13.82329331  energy(sigma->0) =      -13.82482653
  exchange ACFDT corr.  =        -0.00880457  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7995: real time      0.8012
    TRIAL :  cpu time     78.1228: real time     78.4201
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.4805: real time     79.7816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5237224E-03  (-0.6029667E-03)
 number of electron      15.0000000 magnetization      -0.0039886
 augmentation part       -0.0007887 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.71246246
  -exchange      EXHF   =        33.19678216
  -V(xc)+E(xc)   XCENC  =       -83.57025993
  PAW double counting   =     99581.32305114   -99480.35840939
  entropy T*S    EENTRO =        -0.00234221
  eigenvalues    EBANDS =       -34.94255413
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82611686 eV

  energy without entropy =      -13.82377465  energy(sigma->0) =      -13.82533612
  exchange ACFDT corr.  =        -0.00884352  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time     78.2299: real time     78.5267
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.5865: real time     79.8869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3059030E-03  (-0.2413721E-03)
 number of electron      15.0000000 magnetization      -0.0040221
 augmentation part       -0.0007700 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.57206728
  -exchange      EXHF   =        33.19687975
  -V(xc)+E(xc)   XCENC  =       -83.57024837
  PAW double counting   =     99621.78749842   -99520.82290065
  entropy T*S    EENTRO =        -0.00236927
  eigenvalues    EBANDS =       -35.08327800
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82642276 eV

  energy without entropy =      -13.82405349  energy(sigma->0) =      -13.82563300
  exchange ACFDT corr.  =        -0.00889223  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4600
    SETDIJ:  cpu time      0.7986: real time      0.8004
    TRIAL :  cpu time     78.3022: real time     78.6015
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0981: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.6601: real time     79.9631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1864995E-03  (-0.1599522E-03)
 number of electron      15.0000000 magnetization      -0.0040557
 augmentation part       -0.0007484 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.54384064
  -exchange      EXHF   =        33.19702506
  -V(xc)+E(xc)   XCENC  =       -83.57019464
  PAW double counting   =     99665.03722741   -99564.07269568
  entropy T*S    EENTRO =        -0.00237711
  eigenvalues    EBANDS =       -35.11179708
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82660926 eV

  energy without entropy =      -13.82423215  energy(sigma->0) =      -13.82581689
  exchange ACFDT corr.  =        -0.00892717  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.8010: real time      0.8027
    TRIAL :  cpu time     78.3318: real time     78.6280
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.6913: real time     79.9912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047298E-03  (-0.1208141E-03)
 number of electron      15.0000000 magnetization      -0.0040895
 augmentation part       -0.0007274 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.61721753
  -exchange      EXHF   =        33.19718481
  -V(xc)+E(xc)   XCENC  =       -83.57012758
  PAW double counting   =     99706.77562031   -99605.81110029
  entropy T*S    EENTRO =        -0.00238277
  eigenvalues    EBANDS =       -35.03873216
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82671399 eV

  energy without entropy =      -13.82433121  energy(sigma->0) =      -13.82591973
  exchange ACFDT corr.  =        -0.00894192  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      0.8000: real time      0.8017
    TRIAL :  cpu time     78.3782: real time     78.6771
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0977: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.7363: real time     80.0389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8386922E-04  (-0.4896094E-04)
 number of electron      15.0000000 magnetization      -0.0041229
 augmentation part       -0.0007086 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.65705965
  -exchange      EXHF   =        33.19715819
  -V(xc)+E(xc)   XCENC  =       -83.57013441
  PAW double counting   =     99744.28493787   -99643.32034524
  entropy T*S    EENTRO =        -0.00239796
  eigenvalues    EBANDS =       -34.99900743
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82679786 eV

  energy without entropy =      -13.82439990  energy(sigma->0) =      -13.82599854
  exchange ACFDT corr.  =        -0.00895261  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4604
    SETDIJ:  cpu time      0.7993: real time      0.8010
    TRIAL :  cpu time     78.2552: real time     78.5541
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.6141: real time     79.9167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3876754E-04  (-0.3666925E-04)
 number of electron      15.0000000 magnetization      -0.0041563
 augmentation part       -0.0006923 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.62706270
  -exchange      EXHF   =        33.19694952
  -V(xc)+E(xc)   XCENC  =       -83.57020688
  PAW double counting   =     99775.93811925   -99674.97350007
  entropy T*S    EENTRO =        -0.00241559
  eigenvalues    EBANDS =       -35.02877335
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82683663 eV

  energy without entropy =      -13.82442104  energy(sigma->0) =      -13.82603143
  exchange ACFDT corr.  =        -0.00897305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7968: real time      0.7985
    TRIAL :  cpu time     78.3824: real time     78.6784
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0980: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.7372: real time     80.0369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2323766E-04  (-0.1407666E-04)
 number of electron      15.0000000 magnetization      -0.0041900
 augmentation part       -0.0006788 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.58612216
  -exchange      EXHF   =        33.19675496
  -V(xc)+E(xc)   XCENC  =       -83.57027371
  PAW double counting   =     99802.71314123   -99701.74849471
  entropy T*S    EENTRO =        -0.00242689
  eigenvalues    EBANDS =       -35.06948548
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82685986 eV

  energy without entropy =      -13.82443298  energy(sigma->0) =      -13.82605090
  exchange ACFDT corr.  =        -0.00899574  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7976: real time      0.7993
    TRIAL :  cpu time     78.2199: real time     78.5154
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     79.5750: real time     79.8742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123135E-04  (-0.8255640E-05)
 number of electron      15.0000000 magnetization      -0.0042237
 augmentation part       -0.0006672 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.57915676
  -exchange      EXHF   =        33.19670339
  -V(xc)+E(xc)   XCENC  =       -83.57029109
  PAW double counting   =     99826.04310267   -99725.07845621
  entropy T*S    EENTRO =        -0.00243369
  eigenvalues    EBANDS =       -35.07638178
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82687110 eV

  energy without entropy =      -13.82443741  energy(sigma->0) =      -13.82605987
  exchange ACFDT corr.  =        -0.00901073  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.8001: real time      0.8018
    TRIAL :  cpu time     78.1091: real time     78.4072
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.0809: real time     78.3803
    CHARGE:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time    157.5477: real time    158.1488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5405755E-05  (-0.4814892E-05)
 number of electron      15.0000000 magnetization      -0.0042575
 augmentation part       -0.0006575 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.65865133
  -Hartree energ DENC   =      -686.59605177
  -exchange      EXHF   =        33.19676095
  -V(xc)+E(xc)   XCENC  =       -83.57027659
  PAW double counting   =     99846.43881998   -99745.47417277
  entropy T*S    EENTRO =        -0.00244061
  eigenvalues    EBANDS =       -35.05953740
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82687650 eV

  energy without entropy =      -13.82443589  energy(sigma->0) =      -13.82606297
  exchange ACFDT corr.  =        -0.00902048  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9068


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8886       2 -69.7696       3 -69.8541       4 -69.7826       5 -69.9326
 
 
 
 E-fermi :   3.2687     XC(G=0):  -5.1296     alpha+bet : -8.9779

 Fermi energy:         3.2687479739

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8437      1.00000
      2      -9.9625      1.00000
      3      -8.6215      1.00000
      4      -6.7542      1.00000
      5      -4.3828      1.00000
      6      -1.6099      1.00000
      7       1.5379      1.00000
      8       4.5782     -0.00000
      9       5.4103     -0.00000
     10       7.9194     -0.00000
     11       7.9633     -0.00000
     12      11.8881      0.00000
     13      12.1559      0.00000
     14      16.1129      0.00000
     15      16.1183      0.00000
     16      16.1187      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3741      1.00000
      2      -9.4917      1.00000
      3      -8.1480      1.00000
      4      -6.2773      1.00000
      5      -3.8973      1.00000
      6      -1.1375      1.00000
      7       2.0155      1.00000
      8       4.9865     -0.00000
      9       5.8017     -0.00000
     10       8.2892     -0.00000
     11       8.3292     -0.00000
     12      11.3928      0.00000
     13      11.8495      0.00000
     14      12.2894      0.00000
     15      12.6621      0.00000
     16      13.1898      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3741      1.00000
      2      -9.4917      1.00000
      3      -8.1480      1.00000
      4      -6.2773      1.00000
      5      -3.8973      1.00000
      6      -1.1375      1.00000
      7       2.0155      1.00000
      8       4.9865     -0.00000
      9       5.8017     -0.00000
     10       8.2892     -0.00000
     11       8.3292     -0.00000
     12      11.3928      0.00000
     13      11.8495      0.00000
     14      12.2894      0.00000
     15      12.6621      0.00000
     16      13.1899      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3741      1.00000
      2      -9.4917      1.00000
      3      -8.1480      1.00000
      4      -6.2773      1.00000
      5      -3.8973      1.00000
      6      -1.1375      1.00000
      7       2.0155      1.00000
      8       4.9865     -0.00000
      9       5.8017     -0.00000
     10       8.2892     -0.00000
     11       8.3292     -0.00000
     12      11.3928      0.00000
     13      11.8495      0.00000
     14      12.2894      0.00000
     15      12.6621      0.00000
     16      13.1898      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9642      1.00000
      2      -8.0779      1.00000
      3      -6.7255      1.00000
      4      -4.8459      1.00000
      5      -2.4482      1.00000
      6       0.2678      1.00000
      7       3.3502      0.17615
      8       5.6703     -0.00000
      9       6.5448     -0.00000
     10       6.8922     -0.00000
     11       7.0542     -0.00000
     12       8.0746     -0.00000
     13       9.4006      0.00000
     14       9.5728      0.00000
     15       9.7975      0.00000
     16      11.5638      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9642      1.00000
      2      -8.0779      1.00000
      3      -6.7255      1.00000
      4      -4.8459      1.00000
      5      -2.4482      1.00000
      6       0.2678      1.00000
      7       3.3502      0.17615
      8       5.6703     -0.00000
      9       6.5448     -0.00000
     10       6.8922     -0.00000
     11       7.0542     -0.00000
     12       8.0746     -0.00000
     13       9.4006      0.00000
     14       9.5728      0.00000
     15       9.7975      0.00000
     16      11.5615      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9642      1.00000
      2      -8.0779      1.00000
      3      -6.7255      1.00000
      4      -4.8459      1.00000
      5      -2.4482      1.00000
      6       0.2678      1.00000
      7       3.3502      0.17615
      8       5.6703     -0.00000
      9       6.5448     -0.00000
     10       6.8922     -0.00000
     11       7.0542     -0.00000
     12       8.0746     -0.00000
     13       9.4006      0.00000
     14       9.5728      0.00000
     15       9.7975      0.00000
     16      11.5604      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6062      1.00000
      2      -5.7137      1.00000
      3      -4.3490      1.00000
      4      -2.4726      1.00000
      5      -0.1741      1.00000
      6       0.9200      1.00000
      7       1.8648      1.00000
      8       2.8329      1.00437
      9       3.3956      0.06255
     10       5.0876     -0.00000
     11       5.7485     -0.00000
     12       7.2805     -0.00000
     13       8.2986     -0.00000
     14       8.9442      0.00000
     15       9.5753      0.00000
     16      10.6489      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6062      1.00000
      2      -5.7137      1.00000
      3      -4.3490      1.00000
      4      -2.4726      1.00000
      5      -0.1741      1.00000
      6       0.9200      1.00000
      7       1.8648      1.00000
      8       2.8329      1.00437
      9       3.3956      0.06255
     10       5.0876     -0.00000
     11       5.7485     -0.00000
     12       7.2805     -0.00000
     13       8.2986     -0.00000
     14       8.9442      0.00000
     15       9.5753      0.00000
     16      10.6493      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6062      1.00000
      2      -5.7137      1.00000
      3      -4.3490      1.00000
      4      -2.4726      1.00000
      5      -0.1741      1.00000
      6       0.9200      1.00000
      7       1.8648      1.00000
      8       2.8329      1.00437
      9       3.3956      0.06254
     10       5.0876     -0.00000
     11       5.7485     -0.00000
     12       7.2805     -0.00000
     13       8.2986     -0.00000
     14       8.9442      0.00000
     15       9.5753      0.00000
     16      10.6488      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3005      1.00000
      2      -3.2748      1.00000
      3      -2.4133      1.00000
      4      -2.4012      1.00000
      5      -1.2781      1.00000
      6      -0.8919      1.00000
      7       0.6625      1.00000
      8       1.3958      1.00000
      9       3.3451      0.19845
     10       3.4951     -0.03420
     11       5.6650     -0.00000
     12       6.0033     -0.00000
     13       8.3414     -0.00000
     14       8.8177      0.00000
     15      10.2659      0.00000
     16      10.5162      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3005      1.00000
      2      -3.2748      1.00000
      3      -2.4133      1.00000
      4      -2.4012      1.00000
      5      -1.2781      1.00000
      6      -0.8919      1.00000
      7       0.6625      1.00000
      8       1.3958      1.00000
      9       3.3451      0.19845
     10       3.4951     -0.03420
     11       5.6650     -0.00000
     12       6.0033     -0.00000
     13       8.3414     -0.00000
     14       8.8177      0.00000
     15      10.2659      0.00000
     16      10.5162      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3005      1.00000
      2      -3.2748      1.00000
      3      -2.4133      1.00000
      4      -2.4012      1.00000
      5      -1.2781      1.00000
      6      -0.8919      1.00000
      7       0.6625      1.00000
      8       1.3958      1.00000
      9       3.3451      0.19845
     10       3.4951     -0.03420
     11       5.6650     -0.00000
     12       6.0033     -0.00000
     13       8.3414     -0.00000
     14       8.8177      0.00000
     15      10.2659      0.00000
     16      10.5162      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4346      1.00000
      2      -8.5496      1.00000
      3      -7.2003      1.00000
      4      -5.3234      1.00000
      5      -2.9297      1.00000
      6      -0.1961      1.00000
      7       2.9352      1.02063
      8       5.7513     -0.00000
      9       6.5665     -0.00000
     10       8.5780     -0.00000
     11       8.7066     -0.00000
     12       9.3401      0.00000
     13       9.4684      0.00000
     14       9.7262      0.00000
     15       9.9221      0.00000
     16      10.6309      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4346      1.00000
      2      -8.5496      1.00000
      3      -7.2003      1.00000
      4      -5.3234      1.00000
      5      -2.9297      1.00000
      6      -0.1961      1.00000
      7       2.9352      1.02063
      8       5.7513     -0.00000
      9       6.5665     -0.00000
     10       8.5780     -0.00000
     11       8.7066     -0.00000
     12       9.3401      0.00000
     13       9.4684      0.00000
     14       9.7262      0.00000
     15       9.9221      0.00000
     16      10.6310      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4346      1.00000
      2      -8.5496      1.00000
      3      -7.2003      1.00000
      4      -5.3234      1.00000
      5      -2.9297      1.00000
      6      -0.1961      1.00000
      7       2.9352      1.02063
      8       5.7513     -0.00000
      9       6.5665     -0.00000
     10       8.5780     -0.00000
     11       8.7066     -0.00000
     12       9.3401      0.00000
     13       9.4684      0.00000
     14       9.7262      0.00000
     15       9.9221      0.00000
     16      10.6309      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.6618      1.00000
      3      -5.3012      1.00000
      4      -3.4188      1.00000
      5      -1.0271      1.00000
      6       1.6044      1.00000
      7       3.5905     -0.02230
      8       4.5098     -0.00000
      9       5.1051     -0.00000
     10       5.9329     -0.00000
     11       6.9603     -0.00000
     12       7.4535     -0.00000
     13       7.8222     -0.00000
     14       8.1567     -0.00000
     15       8.2554     -0.00000
     16       9.2854      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.6618      1.00000
      3      -5.3012      1.00000
      4      -3.4188      1.00000
      5      -1.0271      1.00000
      6       1.6044      1.00000
      7       3.5905     -0.02230
      8       4.5098     -0.00000
      9       5.1051     -0.00000
     10       5.9329     -0.00000
     11       6.9603     -0.00000
     12       7.4535     -0.00000
     13       7.8222     -0.00000
     14       8.1567     -0.00000
     15       8.2554     -0.00000
     16       9.2854      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.6618      1.00000
      3      -5.3012      1.00000
      4      -3.4188      1.00000
      5      -1.0271      1.00000
      6       1.6044      1.00000
      7       3.5905     -0.02230
      8       4.5098     -0.00000
      9       5.1051     -0.00000
     10       5.9329     -0.00000
     11       6.9603     -0.00000
     12       7.4535     -0.00000
     13       7.8222     -0.00000
     14       8.1567     -0.00000
     15       8.2554     -0.00000
     16       9.2854      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.6618      1.00000
      3      -5.3012      1.00000
      4      -3.4188      1.00000
      5      -1.0271      1.00000
      6       1.6044      1.00000
      7       3.5905     -0.02230
      8       4.5098     -0.00000
      9       5.1051     -0.00000
     10       5.9329     -0.00000
     11       6.9603     -0.00000
     12       7.4535     -0.00000
     13       7.8222     -0.00000
     14       8.1567     -0.00000
     15       8.2554     -0.00000
     16       9.5431      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.6618      1.00000
      3      -5.3012      1.00000
      4      -3.4188      1.00000
      5      -1.0271      1.00000
      6       1.6044      1.00000
      7       3.5905     -0.02230
      8       4.5098     -0.00000
      9       5.1051     -0.00000
     10       5.9329     -0.00000
     11       6.9603     -0.00000
     12       7.4535     -0.00000
     13       7.8222     -0.00000
     14       8.1567     -0.00000
     15       8.2554     -0.00000
     16       9.2854      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.6618      1.00000
      3      -5.3012      1.00000
      4      -3.4188      1.00000
      5      -1.0271      1.00000
      6       1.6044      1.00000
      7       3.5905     -0.02230
      8       4.5098     -0.00000
      9       5.1051     -0.00000
     10       5.9329     -0.00000
     11       6.9603     -0.00000
     12       7.4535     -0.00000
     13       7.8222     -0.00000
     14       8.1567     -0.00000
     15       8.2554     -0.00000
     16       9.2854      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7175      1.00000
      2      -3.8222      1.00000
      3      -2.4620      1.00000
      4      -0.9566      1.00000
      5      -0.6940      1.00000
      6      -0.0633      1.00000
      7       1.2927      1.00000
      8       2.1991      1.00000
      9       3.3294      0.25348
     10       4.4816     -0.00000
     11       5.4056     -0.00000
     12       6.2785     -0.00000
     13       7.1198     -0.00000
     14       7.7183     -0.00000
     15       8.1303     -0.00000
     16       8.5735     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7175      1.00000
      2      -3.8222      1.00000
      3      -2.4620      1.00000
      4      -0.9566      1.00000
      5      -0.6940      1.00000
      6      -0.0633      1.00000
      7       1.2927      1.00000
      8       2.1991      1.00000
      9       3.3294      0.25348
     10       4.4816     -0.00000
     11       5.4056     -0.00000
     12       6.2785     -0.00000
     13       7.1198     -0.00000
     14       7.7183     -0.00000
     15       8.1303     -0.00000
     16       8.5735     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7175      1.00000
      2      -3.8222      1.00000
      3      -2.4620      1.00000
      4      -0.9566      1.00000
      5      -0.6940      1.00000
      6      -0.0633      1.00000
      7       1.2927      1.00000
      8       2.1991      1.00000
      9       3.3294      0.25348
     10       4.4816     -0.00000
     11       5.4056     -0.00000
     12       6.2785     -0.00000
     13       7.1198     -0.00000
     14       7.7183     -0.00000
     15       8.1303     -0.00000
     16       8.5735     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7175      1.00000
      2      -3.8222      1.00000
      3      -2.4620      1.00000
      4      -0.9566      1.00000
      5      -0.6940      1.00000
      6      -0.0633      1.00000
      7       1.2927      1.00000
      8       2.1991      1.00000
      9       3.3294      0.25348
     10       4.4816     -0.00000
     11       5.4056     -0.00000
     12       6.2785     -0.00000
     13       7.1198     -0.00000
     14       7.7183     -0.00000
     15       8.1303     -0.00000
     16       8.5735     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7175      1.00000
      2      -3.8222      1.00000
      3      -2.4620      1.00000
      4      -0.9566      1.00000
      5      -0.6940      1.00000
      6      -0.0633      1.00000
      7       1.2927      1.00000
      8       2.1991      1.00000
      9       3.3294      0.25348
     10       4.4816     -0.00000
     11       5.4056     -0.00000
     12       6.2785     -0.00000
     13       7.1198     -0.00000
     14       7.7183     -0.00000
     15       8.1303     -0.00000
     16       8.5735     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7175      1.00000
      2      -3.8222      1.00000
      3      -2.4620      1.00000
      4      -0.9566      1.00000
      5      -0.6940      1.00000
      6      -0.0633      1.00000
      7       1.2927      1.00000
      8       2.1991      1.00000
      9       3.3294      0.25348
     10       4.4816     -0.00000
     11       5.4056     -0.00000
     12       6.2785     -0.00000
     13       7.1198     -0.00000
     14       7.7183     -0.00000
     15       8.1303     -0.00000
     16       8.5735     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1980      1.00000
      2      -4.2991      1.00000
      3      -2.9320      1.00000
      4      -1.0823      1.00000
      5       1.1070      1.00000
      6       2.1335      1.00000
      7       2.2992      1.00000
      8       2.9965      1.03329
      9       3.4815     -0.03085
     10       4.2432     -0.00000
     11       4.4904     -0.00000
     12       4.8493     -0.00000
     13       6.2172     -0.00000
     14       6.8533     -0.00000
     15       7.1843     -0.00000
     16       8.6574     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1980      1.00000
      2      -4.2991      1.00000
      3      -2.9320      1.00000
      4      -1.0823      1.00000
      5       1.1070      1.00000
      6       2.1335      1.00000
      7       2.2992      1.00000
      8       2.9965      1.03329
      9       3.4815     -0.03085
     10       4.2432     -0.00000
     11       4.4904     -0.00000
     12       4.8493     -0.00000
     13       6.2172     -0.00000
     14       6.8533     -0.00000
     15       7.1843     -0.00000
     16       8.6728     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1980      1.00000
      2      -4.2991      1.00000
      3      -2.9320      1.00000
      4      -1.0823      1.00000
      5       1.1070      1.00000
      6       2.1335      1.00000
      7       2.2992      1.00000
      8       2.9965      1.03329
      9       3.4815     -0.03085
     10       4.2432     -0.00000
     11       4.4904     -0.00000
     12       4.8493     -0.00000
     13       6.2172     -0.00000
     14       6.8533     -0.00000
     15       7.1843     -0.00000
     16       8.6571     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9145      1.00000
      2      -1.8916      1.00000
      3      -1.0388      1.00000
      4      -0.9992      1.00000
      5       0.0924      1.00000
      6       0.4629      1.00000
      7       1.7504      1.00000
      8       1.9134      1.00000
      9       2.5524      1.00000
     10       2.5864      1.00001
     11       4.2060     -0.00000
     12       5.0312     -0.00000
     13       5.2303     -0.00000
     14       6.1538     -0.00000
     15       7.0481     -0.00000
     16       7.3326     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9145      1.00000
      2      -1.8916      1.00000
      3      -1.0388      1.00000
      4      -0.9992      1.00000
      5       0.0924      1.00000
      6       0.4629      1.00000
      7       1.7504      1.00000
      8       1.9134      1.00000
      9       2.5524      1.00000
     10       2.5864      1.00001
     11       4.2060     -0.00000
     12       5.0312     -0.00000
     13       5.2303     -0.00000
     14       6.1538     -0.00000
     15       7.0481     -0.00000
     16       7.3326     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9145      1.00000
      2      -1.8916      1.00000
      3      -1.0388      1.00000
      4      -0.9992      1.00000
      5       0.0924      1.00000
      6       0.4629      1.00000
      7       1.7504      1.00000
      8       1.9134      1.00000
      9       2.5524      1.00000
     10       2.5864      1.00001
     11       4.2060     -0.00000
     12       5.0312     -0.00000
     13       5.2303     -0.00000
     14       6.1538     -0.00000
     15       7.0481     -0.00000
     16       7.3326     -0.00000
 Fermi energy:         3.2687479739

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8453      1.00000
      2      -9.9640      1.00000
      3      -8.6231      1.00000
      4      -6.7569      1.00000
      5      -4.3846      1.00000
      6      -1.6115      1.00000
      7       1.5359      1.00000
      8       4.5772     -0.00000
      9       5.4101     -0.00000
     10       7.9189     -0.00000
     11       7.9625     -0.00000
     12      11.8874      0.00000
     13      12.1552      0.00000
     14      16.1123      0.00000
     15      16.1172      0.00000
     16      16.1296      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3757      1.00000
      2      -9.4933      1.00000
      3      -8.1497      1.00000
      4      -6.2801      1.00000
      5      -3.8992      1.00000
      6      -1.1391      1.00000
      7       2.0134      1.00000
      8       4.9855     -0.00000
      9       5.8015     -0.00000
     10       8.2887     -0.00000
     11       8.3284     -0.00000
     12      11.3917      0.00000
     13      11.8485      0.00000
     14      12.2888      0.00000
     15      12.6611      0.00000
     16      13.1892      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3757      1.00000
      2      -9.4933      1.00000
      3      -8.1497      1.00000
      4      -6.2801      1.00000
      5      -3.8992      1.00000
      6      -1.1391      1.00000
      7       2.0134      1.00000
      8       4.9855     -0.00000
      9       5.8015     -0.00000
     10       8.2887     -0.00000
     11       8.3284     -0.00000
     12      11.3917      0.00000
     13      11.8485      0.00000
     14      12.2888      0.00000
     15      12.6611      0.00000
     16      13.1890      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3757      1.00000
      2      -9.4933      1.00000
      3      -8.1497      1.00000
      4      -6.2801      1.00000
      5      -3.8992      1.00000
      6      -1.1391      1.00000
      7       2.0134      1.00000
      8       4.9855     -0.00000
      9       5.8015     -0.00000
     10       8.2887     -0.00000
     11       8.3284     -0.00000
     12      11.3917      0.00000
     13      11.8485      0.00000
     14      12.2888      0.00000
     15      12.6611      0.00000
     16      13.1887      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9658      1.00000
      2      -8.0795      1.00000
      3      -6.7273      1.00000
      4      -4.8490      1.00000
      5      -2.4502      1.00000
      6       0.2661      1.00000
      7       3.3482      0.18181
      8       5.6691     -0.00000
      9       6.5436     -0.00000
     10       6.8908     -0.00000
     11       7.0538     -0.00000
     12       8.0730     -0.00000
     13       9.3996      0.00000
     14       9.5714      0.00000
     15       9.7957      0.00000
     16      11.5619      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9658      1.00000
      2      -8.0795      1.00000
      3      -6.7273      1.00000
      4      -4.8490      1.00000
      5      -2.4502      1.00000
      6       0.2661      1.00000
      7       3.3482      0.18181
      8       5.6691     -0.00000
      9       6.5436     -0.00000
     10       6.8908     -0.00000
     11       7.0538     -0.00000
     12       8.0730     -0.00000
     13       9.3996      0.00000
     14       9.5714      0.00000
     15       9.7957      0.00000
     16      11.5586      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9658      1.00000
      2      -8.0795      1.00000
      3      -6.7273      1.00000
      4      -4.8490      1.00000
      5      -2.4502      1.00000
      6       0.2661      1.00000
      7       3.3482      0.18181
      8       5.6691     -0.00000
      9       6.5436     -0.00000
     10       6.8908     -0.00000
     11       7.0538     -0.00000
     12       8.0730     -0.00000
     13       9.3996      0.00000
     14       9.5714      0.00000
     15       9.7957      0.00000
     16      11.7060      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -5.7154      1.00000
      3      -4.3509      1.00000
      4      -2.4760      1.00000
      5      -0.1762      1.00000
      6       0.9185      1.00000
      7       1.8634      1.00000
      8       2.8312      1.00425
      9       3.3931      0.06757
     10       5.0838     -0.00000
     11       5.7466     -0.00000
     12       7.2784     -0.00000
     13       8.2975     -0.00000
     14       8.9440      0.00000
     15       9.5738      0.00000
     16      10.6477      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -5.7154      1.00000
      3      -4.3509      1.00000
      4      -2.4760      1.00000
      5      -0.1762      1.00000
      6       0.9185      1.00000
      7       1.8634      1.00000
      8       2.8312      1.00425
      9       3.3931      0.06757
     10       5.0838     -0.00000
     11       5.7466     -0.00000
     12       7.2784     -0.00000
     13       8.2975     -0.00000
     14       8.9440      0.00000
     15       9.5738      0.00000
     16      10.6482      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6079      1.00000
      2      -5.7154      1.00000
      3      -4.3509      1.00000
      4      -2.4760      1.00000
      5      -0.1762      1.00000
      6       0.9185      1.00000
      7       1.8634      1.00000
      8       2.8312      1.00425
      9       3.3931      0.06757
     10       5.0838     -0.00000
     11       5.7466     -0.00000
     12       7.2784     -0.00000
     13       8.2975     -0.00000
     14       8.9440      0.00000
     15       9.5738      0.00000
     16      10.6477      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3022      1.00000
      2      -3.2765      1.00000
      3      -2.4153      1.00000
      4      -2.4028      1.00000
      5      -1.2803      1.00000
      6      -0.8940      1.00000
      7       0.6594      1.00000
      8       1.3911      1.00000
      9       3.3413      0.21040
     10       3.4936     -0.03397
     11       5.6627     -0.00000
     12       6.0020     -0.00000
     13       8.3394     -0.00000
     14       8.8164      0.00000
     15      10.2648      0.00000
     16      10.5150      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3022      1.00000
      2      -3.2765      1.00000
      3      -2.4153      1.00000
      4      -2.4028      1.00000
      5      -1.2803      1.00000
      6      -0.8940      1.00000
      7       0.6594      1.00000
      8       1.3911      1.00000
      9       3.3413      0.21040
     10       3.4936     -0.03397
     11       5.6627     -0.00000
     12       6.0020     -0.00000
     13       8.3394     -0.00000
     14       8.8164      0.00000
     15      10.2648      0.00000
     16      10.5150      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3022      1.00000
      2      -3.2765      1.00000
      3      -2.4153      1.00000
      4      -2.4028      1.00000
      5      -1.2803      1.00000
      6      -0.8940      1.00000
      7       0.6594      1.00000
      8       1.3911      1.00000
      9       3.3413      0.21040
     10       3.4936     -0.03397
     11       5.6627     -0.00000
     12       6.0020     -0.00000
     13       8.3394     -0.00000
     14       8.8164      0.00000
     15      10.2649      0.00000
     16      10.5151      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4362      1.00000
      2      -8.5512      1.00000
      3      -7.2020      1.00000
      4      -5.3264      1.00000
      5      -2.9317      1.00000
      6      -0.1977      1.00000
      7       2.9332      1.02022
      8       5.7502     -0.00000
      9       6.5663     -0.00000
     10       8.5770     -0.00000
     11       8.7059     -0.00000
     12       9.3390      0.00000
     13       9.4671      0.00000
     14       9.7251      0.00000
     15       9.9212      0.00000
     16      10.6295      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4362      1.00000
      2      -8.5512      1.00000
      3      -7.2020      1.00000
      4      -5.3264      1.00000
      5      -2.9317      1.00000
      6      -0.1977      1.00000
      7       2.9332      1.02022
      8       5.7502     -0.00000
      9       6.5663     -0.00000
     10       8.5770     -0.00000
     11       8.7059     -0.00000
     12       9.3390      0.00000
     13       9.4671      0.00000
     14       9.7250      0.00000
     15       9.9212      0.00000
     16      10.6301      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4362      1.00000
      2      -8.5512      1.00000
      3      -7.2020      1.00000
      4      -5.3264      1.00000
      5      -2.9317      1.00000
      6      -0.1977      1.00000
      7       2.9332      1.02022
      8       5.7502     -0.00000
      9       6.5663     -0.00000
     10       8.5770     -0.00000
     11       8.7059     -0.00000
     12       9.3390      0.00000
     13       9.4671      0.00000
     14       9.7251      0.00000
     15       9.9212      0.00000
     16      10.6297      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5545      1.00000
      2      -6.6634      1.00000
      3      -5.3030      1.00000
      4      -3.4220      1.00000
      5      -1.0291      1.00000
      6       1.6028      1.00000
      7       3.5891     -0.02262
      8       4.5083     -0.00000
      9       5.1032     -0.00000
     10       5.9310     -0.00000
     11       6.9591     -0.00000
     12       7.4506     -0.00000
     13       7.8209     -0.00000
     14       8.1558     -0.00000
     15       8.2546     -0.00000
     16       9.2840      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5545      1.00000
      2      -6.6634      1.00000
      3      -5.3030      1.00000
      4      -3.4220      1.00000
      5      -1.0291      1.00000
      6       1.6028      1.00000
      7       3.5891     -0.02262
      8       4.5083     -0.00000
      9       5.1032     -0.00000
     10       5.9310     -0.00000
     11       6.9591     -0.00000
     12       7.4506     -0.00000
     13       7.8209     -0.00000
     14       8.1558     -0.00000
     15       8.2546     -0.00000
     16       9.2840      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5545      1.00000
      2      -6.6634      1.00000
      3      -5.3030      1.00000
      4      -3.4220      1.00000
      5      -1.0291      1.00000
      6       1.6028      1.00000
      7       3.5891     -0.02262
      8       4.5083     -0.00000
      9       5.1032     -0.00000
     10       5.9310     -0.00000
     11       6.9591     -0.00000
     12       7.4506     -0.00000
     13       7.8209     -0.00000
     14       8.1558     -0.00000
     15       8.2546     -0.00000
     16       9.2842      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5545      1.00000
      2      -6.6634      1.00000
      3      -5.3030      1.00000
      4      -3.4220      1.00000
      5      -1.0291      1.00000
      6       1.6028      1.00000
      7       3.5891     -0.02262
      8       4.5083     -0.00000
      9       5.1032     -0.00000
     10       5.9310     -0.00000
     11       6.9591     -0.00000
     12       7.4506     -0.00000
     13       7.8209     -0.00000
     14       8.1558     -0.00000
     15       8.2546     -0.00000
     16       9.2840      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5545      1.00000
      2      -6.6634      1.00000
      3      -5.3030      1.00000
      4      -3.4220      1.00000
      5      -1.0291      1.00000
      6       1.6028      1.00000
      7       3.5891     -0.02262
      8       4.5083     -0.00000
      9       5.1032     -0.00000
     10       5.9310     -0.00000
     11       6.9591     -0.00000
     12       7.4506     -0.00000
     13       7.8209     -0.00000
     14       8.1558     -0.00000
     15       8.2546     -0.00000
     16       9.2840      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5545      1.00000
      2      -6.6634      1.00000
      3      -5.3030      1.00000
      4      -3.4220      1.00000
      5      -1.0291      1.00000
      6       1.6028      1.00000
      7       3.5891     -0.02262
      8       4.5083     -0.00000
      9       5.1032     -0.00000
     10       5.9310     -0.00000
     11       6.9591     -0.00000
     12       7.4506     -0.00000
     13       7.8209     -0.00000
     14       8.1558     -0.00000
     15       8.2546     -0.00000
     16       9.2846      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7192      1.00000
      2      -3.8239      1.00000
      3      -2.4640      1.00000
      4      -0.9583      1.00000
      5      -0.6973      1.00000
      6      -0.0652      1.00000
      7       1.2909      1.00000
      8       2.1967      1.00000
      9       3.3252      0.26826
     10       4.4798     -0.00000
     11       5.4034     -0.00000
     12       6.2772     -0.00000
     13       7.1185     -0.00000
     14       7.7167     -0.00000
     15       8.1287     -0.00000
     16       8.5720     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7192      1.00000
      2      -3.8239      1.00000
      3      -2.4640      1.00000
      4      -0.9583      1.00000
      5      -0.6973      1.00000
      6      -0.0652      1.00000
      7       1.2909      1.00000
      8       2.1967      1.00000
      9       3.3252      0.26826
     10       4.4798     -0.00000
     11       5.4034     -0.00000
     12       6.2772     -0.00000
     13       7.1185     -0.00000
     14       7.7167     -0.00000
     15       8.1287     -0.00000
     16       8.5720     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7192      1.00000
      2      -3.8239      1.00000
      3      -2.4640      1.00000
      4      -0.9583      1.00000
      5      -0.6973      1.00000
      6      -0.0652      1.00000
      7       1.2909      1.00000
      8       2.1967      1.00000
      9       3.3252      0.26826
     10       4.4798     -0.00000
     11       5.4035     -0.00000
     12       6.2772     -0.00000
     13       7.1185     -0.00000
     14       7.7167     -0.00000
     15       8.1287     -0.00000
     16       8.5720     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7192      1.00000
      2      -3.8239      1.00000
      3      -2.4640      1.00000
      4      -0.9583      1.00000
      5      -0.6973      1.00000
      6      -0.0652      1.00000
      7       1.2909      1.00000
      8       2.1967      1.00000
      9       3.3252      0.26826
     10       4.4798     -0.00000
     11       5.4035     -0.00000
     12       6.2772     -0.00000
     13       7.1185     -0.00000
     14       7.7167     -0.00000
     15       8.1287     -0.00000
     16       8.5720     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7192      1.00000
      2      -3.8239      1.00000
      3      -2.4640      1.00000
      4      -0.9583      1.00000
      5      -0.6973      1.00000
      6      -0.0652      1.00000
      7       1.2909      1.00000
      8       2.1967      1.00000
      9       3.3252      0.26826
     10       4.4798     -0.00000
     11       5.4034     -0.00000
     12       6.2772     -0.00000
     13       7.1185     -0.00000
     14       7.7167     -0.00000
     15       8.1287     -0.00000
     16       8.5720     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7192      1.00000
      2      -3.8239      1.00000
      3      -2.4640      1.00000
      4      -0.9583      1.00000
      5      -0.6973      1.00000
      6      -0.0652      1.00000
      7       1.2909      1.00000
      8       2.1967      1.00000
      9       3.3252      0.26826
     10       4.4798     -0.00000
     11       5.4034     -0.00000
     12       6.2772     -0.00000
     13       7.1185     -0.00000
     14       7.7167     -0.00000
     15       8.1287     -0.00000
     16       8.5720     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1996      1.00000
      2      -4.3008      1.00000
      3      -2.9339      1.00000
      4      -1.0858      1.00000
      5       1.1050      1.00000
      6       2.1321      1.00000
      7       2.2977      1.00000
      8       2.9952      1.03309
      9       3.4801     -0.03042
     10       4.2419     -0.00000
     11       4.4880     -0.00000
     12       4.8472     -0.00000
     13       6.2143     -0.00000
     14       6.8502     -0.00000
     15       7.1825     -0.00000
     16       8.6539     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1996      1.00000
      2      -4.3008      1.00000
      3      -2.9339      1.00000
      4      -1.0858      1.00000
      5       1.1050      1.00000
      6       2.1321      1.00000
      7       2.2977      1.00000
      8       2.9952      1.03309
      9       3.4801     -0.03042
     10       4.2419     -0.00000
     11       4.4880     -0.00000
     12       4.8472     -0.00000
     13       6.2143     -0.00000
     14       6.8502     -0.00000
     15       7.1825     -0.00000
     16       8.6522     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1996      1.00000
      2      -4.3008      1.00000
      3      -2.9339      1.00000
      4      -1.0858      1.00000
      5       1.1050      1.00000
      6       2.1321      1.00000
      7       2.2977      1.00000
      8       2.9952      1.03309
      9       3.4801     -0.03042
     10       4.2419     -0.00000
     11       4.4880     -0.00000
     12       4.8472     -0.00000
     13       6.2143     -0.00000
     14       6.8502     -0.00000
     15       7.1825     -0.00000
     16       8.6512     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9161      1.00000
      2      -1.8932      1.00000
      3      -1.0404      1.00000
      4      -1.0009      1.00000
      5       0.0905      1.00000
      6       0.4610      1.00000
      7       1.7488      1.00000
      8       1.9106      1.00000
      9       2.5491      1.00000
     10       2.5846      1.00001
     11       4.2043     -0.00000
     12       5.0287     -0.00000
     13       5.2287     -0.00000
     14       6.1506     -0.00000
     15       7.0461     -0.00000
     16       7.3313     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9161      1.00000
      2      -1.8932      1.00000
      3      -1.0404      1.00000
      4      -1.0009      1.00000
      5       0.0905      1.00000
      6       0.4610      1.00000
      7       1.7488      1.00000
      8       1.9106      1.00000
      9       2.5491      1.00000
     10       2.5846      1.00001
     11       4.2043     -0.00000
     12       5.0287     -0.00000
     13       5.2287     -0.00000
     14       6.1506     -0.00000
     15       7.0461     -0.00000
     16       7.3313     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9161      1.00000
      2      -1.8932      1.00000
      3      -1.0404      1.00000
      4      -1.0009      1.00000
      5       0.0905      1.00000
      6       0.4610      1.00000
      7       1.7488      1.00000
      8       1.9106      1.00000
      9       2.5491      1.00000
     10       2.5846      1.00001
     11       4.2043     -0.00000
     12       5.0287     -0.00000
     13       5.2287     -0.00000
     14       6.1506     -0.00000
     15       7.0461     -0.00000
     16       7.3313     -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
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.263 -61.568  -0.000  -0.149  -0.000   0.000  -0.012   0.000
-61.568  32.887   0.000   0.070   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.073  -0.000  -0.000  -0.322   0.000   0.000
 -0.149   0.070  -0.000   1.767  -0.000  -0.000  -0.271   0.000
 -0.000   0.000  -0.000  -0.000   2.073   0.000   0.000  -0.322
  0.000  -0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.012   0.008   0.000  -0.271   0.000   0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.038   0.020   0.000   0.002  -0.000   0.000  -0.000   0.000
  0.020  -0.011  -0.000  -0.001   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000
  0.002  -0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time     57.4896: real time     57.7086
    FORNL :  cpu time      0.2276: real time      0.2293
    FORCOR:  cpu time      1.2529: real time      1.2559
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.103E-05 0.682E-05 0.181E+03   0.504E-13 0.259E-13 -.180E+03   0.842E-06 -.791E-05 -.118E+01
   0.313E-05 0.872E-06 0.901E+02   -.285E-14 0.132E-14 -.899E+02   -.289E-05 -.112E-06 -.159E-01
   0.623E-05 0.120E-05 -.626E+00   -.132E-12 -.714E-13 0.668E+00   -.695E-05 -.160E-05 -.476E-01
   0.143E-04 0.361E-05 -.918E+02   0.128E-12 0.693E-13 0.914E+02   -.158E-04 -.407E-05 0.366E+00
   0.271E-05 -.353E-05 -.179E+03   -.393E-13 -.217E-13 0.178E+03   -.270E-05 0.365E-05 0.858E+00
 -----------------------------------------------------------------------------------------------
   0.266E-04 0.939E-05 0.882E-02   0.439E-14 0.346E-14 0.000E+00   -.275E-04 -.100E-04 -.205E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.152024
      0.00000      0.00000      2.33311         0.000001      0.000001      0.151977
      1.42873      0.82488      4.68003        -0.000001     -0.000000     -0.002084
      2.85746      1.64976      7.02043        -0.000000      0.000000     -0.010132
      0.00000      0.00000      9.42149         0.000000      0.000000      0.012263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.012478


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82687650 eV

  energy  without entropy=      -13.82443589  energy(sigma->0) =      -13.82606297
 
 d Force = 0.2839692E-03[ 0.206E-04, 0.547E-03]  d Energy = 0.3736706E-03-0.897E-04
 d Force = 0.5476472E+01[ 0.546E+01, 0.549E+01]  d Ewald  = 0.5476473E+01-0.970E-06


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


    POTLOK:  cpu time      1.2560: real time      1.2591


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.124E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  26.3599
 eigenvalue spectrum of G is 26.3599


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


    WAVPRE:  cpu time      0.0040: real time      0.0487
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0323: real time      0.0324
    POTLOK:  cpu time      1.2568: real time      1.2598
    EDDIAG:  cpu time     77.9768: real time     78.2861
    CHARGE:  cpu time      0.0982: real time      0.0987
 writing wavefunctions
     LOOP+:  cpu time   1332.3690: real time   1337.6580


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


    POTLOK:  cpu time      0.4571: real time      0.4586
    SETDIJ:  cpu time      0.8014: real time      0.8030
    TRIAL :  cpu time     78.3052: real time     78.6144
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.6666: real time     80.0301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1745106E-02  (-0.8199406E-03)
 number of electron      15.0000000 magnetization      -0.0044904
 augmentation part       -0.0006654 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -687.96984344
  -exchange      EXHF   =        33.20201556
  -V(xc)+E(xc)   XCENC  =       -83.56858975
  PAW double counting   =     99858.97638668   -99758.01231387
  entropy T*S    EENTRO =        -0.00212338
  eigenvalues    EBANDS =       -35.57827005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82512599 eV

  energy without entropy =      -13.82300261  energy(sigma->0) =      -13.82441820
  exchange ACFDT corr.  =        -0.00870376  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7999: real time      0.8015
    TRIAL :  cpu time     78.3529: real time     78.6620
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.7113: real time     80.0240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5801911E-03  (-0.5230818E-03)
 number of electron      15.0000000 magnetization      -0.0045179
 augmentation part       -0.0006549 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.43087813
  -exchange      EXHF   =        33.20399709
  -V(xc)+E(xc)   XCENC  =       -83.56790297
  PAW double counting   =     99872.51418400   -99771.55015057
  entropy T*S    EENTRO =        -0.00209795
  eigenvalues    EBANDS =       -35.12050207
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82570618 eV

  energy without entropy =      -13.82360823  energy(sigma->0) =      -13.82500686
  exchange ACFDT corr.  =        -0.00863429  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time     78.4325: real time     78.7417
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.7902: real time     80.1029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4121951E-03  (-0.3821818E-03)
 number of electron      15.0000000 magnetization      -0.0045494
 augmentation part       -0.0006430 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.65412898
  -exchange      EXHF   =        33.20543827
  -V(xc)+E(xc)   XCENC  =       -83.56741023
  PAW double counting   =     99887.07337008   -99786.10936294
  entropy T*S    EENTRO =        -0.00211107
  eigenvalues    EBANDS =       -34.89959648
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82611838 eV

  energy without entropy =      -13.82400731  energy(sigma->0) =      -13.82541469
  exchange ACFDT corr.  =        -0.00860035  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7978: real time      0.7994
    TRIAL :  cpu time     78.3171: real time     78.6274
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0985: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     79.6732: real time     79.9871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3011682E-03  (-0.2100264E-03)
 number of electron      15.0000000 magnetization      -0.0045835
 augmentation part       -0.0006310 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.54460510
  -exchange      EXHF   =        33.20574175
  -V(xc)+E(xc)   XCENC  =       -83.56732631
  PAW double counting   =     99899.19123263   -99798.22718141
  entropy T*S    EENTRO =        -0.00212154
  eigenvalues    EBANDS =       -35.00983989
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82641954 eV

  energy without entropy =      -13.82429800  energy(sigma->0) =      -13.82571236
  exchange ACFDT corr.  =        -0.00860967  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time     78.3739: real time     78.6844
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.7299: real time     80.0440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1546042E-03  (-0.1069312E-03)
 number of electron      15.0000000 magnetization      -0.0046198
 augmentation part       -0.0006199 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.40754623
  -exchange      EXHF   =        33.20566974
  -V(xc)+E(xc)   XCENC  =       -83.56736832
  PAW double counting   =     99910.98884816   -99810.02477271
  entropy T*S    EENTRO =        -0.00211030
  eigenvalues    EBANDS =       -35.14695309
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82657415 eV

  energy without entropy =      -13.82446384  energy(sigma->0) =      -13.82587071
  exchange ACFDT corr.  =        -0.00861703  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4597
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time     78.1502: real time     78.4575
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0990: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     79.5075: real time     79.8183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8801414E-04  (-0.7185104E-04)
 number of electron      15.0000000 magnetization      -0.0046574
 augmentation part       -0.0006099 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.41690395
  -exchange      EXHF   =        33.20574551
  -V(xc)+E(xc)   XCENC  =       -83.56734118
  PAW double counting   =     99923.06240681   -99822.09831543
  entropy T*S    EENTRO =        -0.00209106
  eigenvalues    EBANDS =       -35.13781347
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82666216 eV

  energy without entropy =      -13.82457110  energy(sigma->0) =      -13.82596514
  exchange ACFDT corr.  =        -0.00860262  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.8002: real time      0.8017
    TRIAL :  cpu time     78.4625: real time     78.7725
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.8215: real time     80.1350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5404313E-04  (-0.3600718E-04)
 number of electron      15.0000000 magnetization      -0.0046956
 augmentation part       -0.0006017 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.48960286
  -exchange      EXHF   =        33.20586536
  -V(xc)+E(xc)   XCENC  =       -83.56729032
  PAW double counting   =     99934.65546817   -99833.69136853
  entropy T*S    EENTRO =        -0.00208040
  eigenvalues    EBANDS =       -35.06536681
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82671621 eV

  energy without entropy =      -13.82463581  energy(sigma->0) =      -13.82602274
  exchange ACFDT corr.  =        -0.00858057  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time     78.3178: real time     78.6258
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0986: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     79.6742: real time     79.9859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953800E-04  (-0.2519437E-04)
 number of electron      15.0000000 magnetization      -0.0047342
 augmentation part       -0.0005951 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.50761319
  -exchange      EXHF   =        33.20584068
  -V(xc)+E(xc)   XCENC  =       -83.56729443
  PAW double counting   =     99944.64903705   -99843.68493660
  entropy T*S    EENTRO =        -0.00207890
  eigenvalues    EBANDS =       -35.04736871
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82674574 eV

  energy without entropy =      -13.82466685  energy(sigma->0) =      -13.82605278
  exchange ACFDT corr.  =        -0.00856765  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time     78.1422: real time     78.4496
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.5013: real time     79.8123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2074956E-04  (-0.1540962E-04)
 number of electron      15.0000000 magnetization      -0.0047735
 augmentation part       -0.0005895 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.47230450
  -exchange      EXHF   =        33.20571829
  -V(xc)+E(xc)   XCENC  =       -83.56733875
  PAW double counting   =     99953.16627996   -99852.20215132
  entropy T*S    EENTRO =        -0.00207778
  eigenvalues    EBANDS =       -35.08256112
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82676649 eV

  energy without entropy =      -13.82468871  energy(sigma->0) =      -13.82607390
  exchange ACFDT corr.  =        -0.00856455  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time     78.3642: real time     78.6745
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.7225: real time     80.0364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261229E-04  (-0.9561088E-05)
 number of electron      15.0000000 magnetization      -0.0048134
 augmentation part       -0.0005843 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.44667336
  -exchange      EXHF   =        33.20565783
  -V(xc)+E(xc)   XCENC  =       -83.56736205
  PAW double counting   =     99961.37570531   -99860.41157236
  entropy T*S    EENTRO =        -0.00207258
  eigenvalues    EBANDS =       -35.10812654
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82677911 eV

  energy without entropy =      -13.82470653  energy(sigma->0) =      -13.82608825
  exchange ACFDT corr.  =        -0.00856215  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time     78.3438: real time     78.6539
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.0864: real time     78.3963
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time    157.7873: real time    158.4108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8177042E-05  (-0.6210975E-05)
 number of electron      15.0000000 magnetization      -0.0048539
 augmentation part       -0.0005794 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54628560
  -Hartree energ DENC   =      -688.45503875
  -exchange      EXHF   =        33.20578424
  -V(xc)+E(xc)   XCENC  =       -83.56734502
  PAW double counting   =     99969.81790173   -99868.85377483
  entropy T*S    EENTRO =        -0.00206606
  eigenvalues    EBANDS =       -35.09983471
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82678728 eV

  energy without entropy =      -13.82472123  energy(sigma->0) =      -13.82609860
  exchange ACFDT corr.  =        -0.00855563  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9276


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8932       2 -69.7746       3 -69.8551       4 -69.7783       5 -69.9243
 
 
 
 E-fermi :   3.2677     XC(G=0):  -5.1281     alpha+bet : -8.9779

 Fermi energy:         3.2677006776

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8542      1.00000
      2      -9.9637      1.00000
      3      -8.6221      1.00000
      4      -6.7571      1.00000
      5      -4.3772      1.00000
      6      -1.6086      1.00000
      7       1.5485      1.00000
      8       4.5834     -0.00000
      9       5.4130     -0.00000
     10       7.9211     -0.00000
     11       7.9675     -0.00000
     12      11.8885      0.00000
     13      12.1606      0.00000
     14      16.1029      0.00000
     15      16.1069      0.00000
     16      16.1076      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3846      1.00000
      2      -9.4930      1.00000
      3      -8.1486      1.00000
      4      -6.2803      1.00000
      5      -3.8917      1.00000
      6      -1.1362      1.00000
      7       2.0261      1.00000
      8       4.9917     -0.00000
      9       5.8045     -0.00000
     10       8.2909     -0.00000
     11       8.3331     -0.00000
     12      11.3827      0.00000
     13      11.8497      0.00000
     14      12.2904      0.00000
     15      12.6651      0.00000
     16      13.1894      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3846      1.00000
      2      -9.4930      1.00000
      3      -8.1486      1.00000
      4      -6.2803      1.00000
      5      -3.8917      1.00000
      6      -1.1362      1.00000
      7       2.0261      1.00000
      8       4.9917     -0.00000
      9       5.8045     -0.00000
     10       8.2909     -0.00000
     11       8.3331     -0.00000
     12      11.3827      0.00000
     13      11.8497      0.00000
     14      12.2904      0.00000
     15      12.6651      0.00000
     16      13.1894      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3846      1.00000
      2      -9.4930      1.00000
      3      -8.1486      1.00000
      4      -6.2803      1.00000
      5      -3.8917      1.00000
      6      -1.1362      1.00000
      7       2.0261      1.00000
      8       4.9917     -0.00000
      9       5.8045     -0.00000
     10       8.2909     -0.00000
     11       8.3331     -0.00000
     12      11.3827      0.00000
     13      11.8497      0.00000
     14      12.2904      0.00000
     15      12.6651      0.00000
     16      13.1894      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9748      1.00000
      2      -8.0792      1.00000
      3      -6.7262      1.00000
      4      -4.8492      1.00000
      5      -2.4427      1.00000
      6       0.2688      1.00000
      7       3.3596      0.15563
      8       5.6672     -0.00000
      9       6.5443     -0.00000
     10       6.8915     -0.00000
     11       7.0559     -0.00000
     12       8.0739     -0.00000
     13       9.4014      0.00000
     14       9.5734      0.00000
     15       9.7983      0.00000
     16      11.5663      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9748      1.00000
      2      -8.0792      1.00000
      3      -6.7262      1.00000
      4      -4.8492      1.00000
      5      -2.4427      1.00000
      6       0.2688      1.00000
      7       3.3596      0.15563
      8       5.6672     -0.00000
      9       6.5443     -0.00000
     10       6.8915     -0.00000
     11       7.0559     -0.00000
     12       8.0739     -0.00000
     13       9.4014      0.00000
     14       9.5734      0.00000
     15       9.7983      0.00000
     16      11.5645      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9748      1.00000
      2      -8.0792      1.00000
      3      -6.7262      1.00000
      4      -4.8492      1.00000
      5      -2.4427      1.00000
      6       0.2688      1.00000
      7       3.3596      0.15563
      8       5.6672     -0.00000
      9       6.5443     -0.00000
     10       6.8915     -0.00000
     11       7.0559     -0.00000
     12       8.0739     -0.00000
     13       9.4014      0.00000
     14       9.5734      0.00000
     15       9.7983      0.00000
     16      11.5635      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -5.7151      1.00000
      3      -4.3499      1.00000
      4      -2.4765      1.00000
      5      -0.1702      1.00000
      6       0.9108      1.00000
      7       1.8639      1.00000
      8       2.8336      1.00443
      9       3.3945      0.06492
     10       5.0834     -0.00000
     11       5.7574     -0.00000
     12       7.2850     -0.00000
     13       8.3034     -0.00000
     14       8.9467      0.00000
     15       9.5754      0.00000
     16      10.6385      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -5.7151      1.00000
      3      -4.3499      1.00000
      4      -2.4765      1.00000
      5      -0.1702      1.00000
      6       0.9108      1.00000
      7       1.8639      1.00000
      8       2.8336      1.00443
      9       3.3945      0.06492
     10       5.0834     -0.00000
     11       5.7574     -0.00000
     12       7.2850     -0.00000
     13       8.3034     -0.00000
     14       8.9467      0.00000
     15       9.5754      0.00000
     16      10.6388      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6170      1.00000
      2      -5.7151      1.00000
      3      -4.3499      1.00000
      4      -2.4765      1.00000
      5      -0.1702      1.00000
      6       0.9108      1.00000
      7       1.8639      1.00000
      8       2.8336      1.00443
      9       3.3945      0.06492
     10       5.0834     -0.00000
     11       5.7574     -0.00000
     12       7.2850     -0.00000
     13       8.3034     -0.00000
     14       8.9467      0.00000
     15       9.5754      0.00000
     16      10.6384      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3113      1.00000
      2      -3.2858      1.00000
      3      -2.4140      1.00000
      4      -2.4038      1.00000
      5      -1.2792      1.00000
      6      -0.8932      1.00000
      7       0.6583      1.00000
      8       1.3919      1.00000
      9       3.3499      0.18330
     10       3.5001     -0.03480
     11       5.6648     -0.00000
     12       6.0045     -0.00000
     13       8.3505     -0.00000
     14       8.8234      0.00000
     15      10.2555      0.00000
     16      10.5162      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3113      1.00000
      2      -3.2858      1.00000
      3      -2.4140      1.00000
      4      -2.4038      1.00000
      5      -1.2792      1.00000
      6      -0.8932      1.00000
      7       0.6583      1.00000
      8       1.3919      1.00000
      9       3.3499      0.18330
     10       3.5001     -0.03480
     11       5.6648     -0.00000
     12       6.0045     -0.00000
     13       8.3505     -0.00000
     14       8.8234      0.00000
     15      10.2555      0.00000
     16      10.5161      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3113      1.00000
      2      -3.2858      1.00000
      3      -2.4140      1.00000
      4      -2.4038      1.00000
      5      -1.2792      1.00000
      6      -0.8932      1.00000
      7       0.6583      1.00000
      8       1.3919      1.00000
      9       3.3499      0.18330
     10       3.5001     -0.03480
     11       5.6648     -0.00000
     12       6.0045     -0.00000
     13       8.3505     -0.00000
     14       8.8234      0.00000
     15      10.2555      0.00000
     16      10.5162      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4452      1.00000
      2      -8.5509      1.00000
      3      -7.2009      1.00000
      4      -5.3266      1.00000
      5      -2.9242      1.00000
      6      -0.1950      1.00000
      7       2.9454      1.02232
      8       5.7560     -0.00000
      9       6.5691     -0.00000
     10       8.5745     -0.00000
     11       8.7011     -0.00000
     12       9.3375      0.00000
     13       9.4676      0.00000
     14       9.7242      0.00000
     15       9.9202      0.00000
     16      10.6307      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4452      1.00000
      2      -8.5509      1.00000
      3      -7.2009      1.00000
      4      -5.3266      1.00000
      5      -2.9242      1.00000
      6      -0.1950      1.00000
      7       2.9454      1.02232
      8       5.7560     -0.00000
      9       6.5691     -0.00000
     10       8.5745     -0.00000
     11       8.7011     -0.00000
     12       9.3375      0.00000
     13       9.4676      0.00000
     14       9.7242      0.00000
     15       9.9202      0.00000
     16      10.6308      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4452      1.00000
      2      -8.5509      1.00000
      3      -7.2009      1.00000
      4      -5.3266      1.00000
      5      -2.9242      1.00000
      6      -0.1950      1.00000
      7       2.9454      1.02232
      8       5.7560     -0.00000
      9       6.5691     -0.00000
     10       8.5745     -0.00000
     11       8.7011     -0.00000
     12       9.3375      0.00000
     13       9.4676      0.00000
     14       9.7242      0.00000
     15       9.9202      0.00000
     16      10.6307      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5636      1.00000
      2      -6.6632      1.00000
      3      -5.3019      1.00000
      4      -3.4224      1.00000
      5      -1.0219      1.00000
      6       1.6048      1.00000
      7       3.5831     -0.02397
      8       4.5099     -0.00000
      9       5.1104     -0.00000
     10       5.9317     -0.00000
     11       6.9560     -0.00000
     12       7.4499     -0.00000
     13       7.8223     -0.00000
     14       8.1566     -0.00000
     15       8.2568     -0.00000
     16       9.2859      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5636      1.00000
      2      -6.6632      1.00000
      3      -5.3019      1.00000
      4      -3.4224      1.00000
      5      -1.0219      1.00000
      6       1.6048      1.00000
      7       3.5831     -0.02397
      8       4.5099     -0.00000
      9       5.1104     -0.00000
     10       5.9317     -0.00000
     11       6.9560     -0.00000
     12       7.4499     -0.00000
     13       7.8223     -0.00000
     14       8.1566     -0.00000
     15       8.2568     -0.00000
     16       9.2859      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5636      1.00000
      2      -6.6632      1.00000
      3      -5.3019      1.00000
      4      -3.4224      1.00000
      5      -1.0219      1.00000
      6       1.6048      1.00000
      7       3.5831     -0.02397
      8       4.5099     -0.00000
      9       5.1104     -0.00000
     10       5.9317     -0.00000
     11       6.9560     -0.00000
     12       7.4499     -0.00000
     13       7.8223     -0.00000
     14       8.1566     -0.00000
     15       8.2568     -0.00000
     16       9.2859      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5636      1.00000
      2      -6.6632      1.00000
      3      -5.3019      1.00000
      4      -3.4224      1.00000
      5      -1.0219      1.00000
      6       1.6048      1.00000
      7       3.5831     -0.02397
      8       4.5099     -0.00000
      9       5.1104     -0.00000
     10       5.9317     -0.00000
     11       6.9560     -0.00000
     12       7.4499     -0.00000
     13       7.8223     -0.00000
     14       8.1566     -0.00000
     15       8.2568     -0.00000
     16       9.4709      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5636      1.00000
      2      -6.6632      1.00000
      3      -5.3019      1.00000
      4      -3.4224      1.00000
      5      -1.0219      1.00000
      6       1.6048      1.00000
      7       3.5831     -0.02397
      8       4.5099     -0.00000
      9       5.1104     -0.00000
     10       5.9317     -0.00000
     11       6.9560     -0.00000
     12       7.4499     -0.00000
     13       7.8223     -0.00000
     14       8.1566     -0.00000
     15       8.2568     -0.00000
     16       9.2859      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5636      1.00000
      2      -6.6632      1.00000
      3      -5.3019      1.00000
      4      -3.4224      1.00000
      5      -1.0219      1.00000
      6       1.6048      1.00000
      7       3.5831     -0.02397
      8       4.5099     -0.00000
      9       5.1104     -0.00000
     10       5.9317     -0.00000
     11       6.9560     -0.00000
     12       7.4499     -0.00000
     13       7.8223     -0.00000
     14       8.1566     -0.00000
     15       8.2568     -0.00000
     16       9.2859      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7284      1.00000
      2      -3.8237      1.00000
      3      -2.4630      1.00000
      4      -0.9669      1.00000
      5      -0.6990      1.00000
      6      -0.0642      1.00000
      7       1.2928      1.00000
      8       2.2026      1.00000
      9       3.3253      0.26594
     10       4.4818     -0.00000
     11       5.4072     -0.00000
     12       6.2727     -0.00000
     13       7.1208     -0.00000
     14       7.7233     -0.00000
     15       8.1337     -0.00000
     16       8.5728     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7284      1.00000
      2      -3.8237      1.00000
      3      -2.4630      1.00000
      4      -0.9669      1.00000
      5      -0.6990      1.00000
      6      -0.0642      1.00000
      7       1.2928      1.00000
      8       2.2026      1.00000
      9       3.3253      0.26594
     10       4.4818     -0.00000
     11       5.4072     -0.00000
     12       6.2727     -0.00000
     13       7.1208     -0.00000
     14       7.7233     -0.00000
     15       8.1337     -0.00000
     16       8.5728     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7284      1.00000
      2      -3.8237      1.00000
      3      -2.4630      1.00000
      4      -0.9669      1.00000
      5      -0.6990      1.00000
      6      -0.0642      1.00000
      7       1.2928      1.00000
      8       2.2026      1.00000
      9       3.3253      0.26594
     10       4.4818     -0.00000
     11       5.4072     -0.00000
     12       6.2727     -0.00000
     13       7.1208     -0.00000
     14       7.7233     -0.00000
     15       8.1337     -0.00000
     16       8.5728     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7284      1.00000
      2      -3.8237      1.00000
      3      -2.4630      1.00000
      4      -0.9669      1.00000
      5      -0.6990      1.00000
      6      -0.0642      1.00000
      7       1.2928      1.00000
      8       2.2026      1.00000
      9       3.3253      0.26594
     10       4.4818     -0.00000
     11       5.4072     -0.00000
     12       6.2727     -0.00000
     13       7.1208     -0.00000
     14       7.7233     -0.00000
     15       8.1337     -0.00000
     16       8.5728     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7284      1.00000
      2      -3.8237      1.00000
      3      -2.4630      1.00000
      4      -0.9669      1.00000
      5      -0.6990      1.00000
      6      -0.0642      1.00000
      7       1.2928      1.00000
      8       2.2026      1.00000
      9       3.3253      0.26593
     10       4.4818     -0.00000
     11       5.4072     -0.00000
     12       6.2727     -0.00000
     13       7.1208     -0.00000
     14       7.7233     -0.00000
     15       8.1337     -0.00000
     16       8.5728     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7284      1.00000
      2      -3.8237      1.00000
      3      -2.4630      1.00000
      4      -0.9669      1.00000
      5      -0.6990      1.00000
      6      -0.0642      1.00000
      7       1.2928      1.00000
      8       2.2026      1.00000
      9       3.3253      0.26594
     10       4.4818     -0.00000
     11       5.4072     -0.00000
     12       6.2727     -0.00000
     13       7.1208     -0.00000
     14       7.7233     -0.00000
     15       8.1337     -0.00000
     16       8.5728     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2089      1.00000
      2      -4.3006      1.00000
      3      -2.9329      1.00000
      4      -1.0865      1.00000
      5       1.1098      1.00000
      6       2.1233      1.00000
      7       2.2904      1.00000
      8       2.9938      1.03285
      9       3.4816     -0.03091
     10       4.2435     -0.00000
     11       4.4894     -0.00000
     12       4.8484     -0.00000
     13       6.2137     -0.00000
     14       6.8512     -0.00000
     15       7.1923     -0.00000
     16       8.6610     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2089      1.00000
      2      -4.3006      1.00000
      3      -2.9329      1.00000
      4      -1.0865      1.00000
      5       1.1098      1.00000
      6       2.1233      1.00000
      7       2.2904      1.00000
      8       2.9938      1.03285
      9       3.4816     -0.03091
     10       4.2435     -0.00000
     11       4.4894     -0.00000
     12       4.8484     -0.00000
     13       6.2137     -0.00000
     14       6.8512     -0.00000
     15       7.1923     -0.00000
     16       8.6757     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2089      1.00000
      2      -4.3006      1.00000
      3      -2.9329      1.00000
      4      -1.0865      1.00000
      5       1.1098      1.00000
      6       2.1233      1.00000
      7       2.2904      1.00000
      8       2.9938      1.03285
      9       3.4816     -0.03091
     10       4.2435     -0.00000
     11       4.4894     -0.00000
     12       4.8484     -0.00000
     13       6.2137     -0.00000
     14       6.8512     -0.00000
     15       7.1923     -0.00000
     16       8.6606     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9256      1.00000
      2      -1.9025      1.00000
      3      -1.0415      1.00000
      4      -0.9997      1.00000
      5       0.0915      1.00000
      6       0.4615      1.00000
      7       1.7400      1.00000
      8       1.9089      1.00000
      9       2.5470      1.00000
     10       2.5877      1.00001
     11       4.2066     -0.00000
     12       5.0350     -0.00000
     13       5.2348     -0.00000
     14       6.1503     -0.00000
     15       7.0481     -0.00000
     16       7.3340     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9256      1.00000
      2      -1.9025      1.00000
      3      -1.0415      1.00000
      4      -0.9997      1.00000
      5       0.0915      1.00000
      6       0.4615      1.00000
      7       1.7400      1.00000
      8       1.9089      1.00000
      9       2.5469      1.00000
     10       2.5877      1.00001
     11       4.2066     -0.00000
     12       5.0350     -0.00000
     13       5.2348     -0.00000
     14       6.1503     -0.00000
     15       7.0481     -0.00000
     16       7.3340     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9256      1.00000
      2      -1.9025      1.00000
      3      -1.0415      1.00000
      4      -0.9997      1.00000
      5       0.0915      1.00000
      6       0.4615      1.00000
      7       1.7400      1.00000
      8       1.9089      1.00000
      9       2.5470      1.00000
     10       2.5877      1.00001
     11       4.2066     -0.00000
     12       5.0350     -0.00000
     13       5.2348     -0.00000
     14       6.1503     -0.00000
     15       7.0481     -0.00000
     16       7.3340     -0.00000
 Fermi energy:         3.2677006776

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8560      1.00000
      2      -9.9655      1.00000
      3      -8.6239      1.00000
      4      -6.7602      1.00000
      5      -4.3792      1.00000
      6      -1.6104      1.00000
      7       1.5461      1.00000
      8       4.5822     -0.00000
      9       5.4128     -0.00000
     10       7.9205     -0.00000
     11       7.9666     -0.00000
     12      11.8877      0.00000
     13      12.1598      0.00000
     14      16.1019      0.00000
     15      16.1055      0.00000
     16      16.1155      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3864      1.00000
      2      -9.4947      1.00000
      3      -8.1505      1.00000
      4      -6.2835      1.00000
      5      -3.8938      1.00000
      6      -1.1380      1.00000
      7       2.0238      1.00000
      8       4.9905     -0.00000
      9       5.8042     -0.00000
     10       8.2903     -0.00000
     11       8.3322     -0.00000
     12      11.3815      0.00000
     13      11.8486      0.00000
     14      12.2897      0.00000
     15      12.6639      0.00000
     16      13.1885      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3864      1.00000
      2      -9.4947      1.00000
      3      -8.1505      1.00000
      4      -6.2835      1.00000
      5      -3.8938      1.00000
      6      -1.1380      1.00000
      7       2.0238      1.00000
      8       4.9905     -0.00000
      9       5.8042     -0.00000
     10       8.2903     -0.00000
     11       8.3322     -0.00000
     12      11.3815      0.00000
     13      11.8486      0.00000
     14      12.2897      0.00000
     15      12.6639      0.00000
     16      13.1884      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3864      1.00000
      2      -9.4947      1.00000
      3      -8.1505      1.00000
      4      -6.2835      1.00000
      5      -3.8938      1.00000
      6      -1.1380      1.00000
      7       2.0238      1.00000
      8       4.9905     -0.00000
      9       5.8042     -0.00000
     10       8.2903     -0.00000
     11       8.3322     -0.00000
     12      11.3815      0.00000
     13      11.8486      0.00000
     14      12.2897      0.00000
     15      12.6639      0.00000
     16      13.1881      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9766      1.00000
      2      -8.0810      1.00000
      3      -6.7282      1.00000
      4      -4.8527      1.00000
      5      -2.4449      1.00000
      6       0.2670      1.00000
      7       3.3573      0.16208
      8       5.6659     -0.00000
      9       6.5430     -0.00000
     10       6.8900     -0.00000
     11       7.0554     -0.00000
     12       8.0721     -0.00000
     13       9.4003      0.00000
     14       9.5718      0.00000
     15       9.7963      0.00000
     16      11.5642      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9766      1.00000
      2      -8.0810      1.00000
      3      -6.7282      1.00000
      4      -4.8527      1.00000
      5      -2.4449      1.00000
      6       0.2670      1.00000
      7       3.3573      0.16208
      8       5.6659     -0.00000
      9       6.5430     -0.00000
     10       6.8900     -0.00000
     11       7.0554     -0.00000
     12       8.0721     -0.00000
     13       9.4003      0.00000
     14       9.5718      0.00000
     15       9.7963      0.00000
     16      11.5616      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9766      1.00000
      2      -8.0810      1.00000
      3      -6.7282      1.00000
      4      -4.8527      1.00000
      5      -2.4449      1.00000
      6       0.2670      1.00000
      7       3.3573      0.16208
      8       5.6659     -0.00000
      9       6.5430     -0.00000
     10       6.8900     -0.00000
     11       7.0554     -0.00000
     12       8.0721     -0.00000
     13       9.4003      0.00000
     14       9.5718      0.00000
     15       9.7963      0.00000
     16      11.6938      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6189      1.00000
      2      -5.7170      1.00000
      3      -4.3521      1.00000
      4      -2.4804      1.00000
      5      -0.1726      1.00000
      6       0.9091      1.00000
      7       1.8622      1.00000
      8       2.8318      1.00429
      9       3.3917      0.07069
     10       5.0789     -0.00000
     11       5.7552     -0.00000
     12       7.2826     -0.00000
     13       8.3022     -0.00000
     14       8.9464      0.00000
     15       9.5737      0.00000
     16      10.6372      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6189      1.00000
      2      -5.7170      1.00000
      3      -4.3521      1.00000
      4      -2.4804      1.00000
      5      -0.1726      1.00000
      6       0.9091      1.00000
      7       1.8622      1.00000
      8       2.8318      1.00429
      9       3.3917      0.07069
     10       5.0789     -0.00000
     11       5.7552     -0.00000
     12       7.2826     -0.00000
     13       8.3022     -0.00000
     14       8.9464      0.00000
     15       9.5737      0.00000
     16      10.6375      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6189      1.00000
      2      -5.7170      1.00000
      3      -4.3521      1.00000
      4      -2.4804      1.00000
      5      -0.1726      1.00000
      6       0.9091      1.00000
      7       1.8622      1.00000
      8       2.8318      1.00429
      9       3.3917      0.07069
     10       5.0789     -0.00000
     11       5.7552     -0.00000
     12       7.2826     -0.00000
     13       8.3022     -0.00000
     14       8.9464      0.00000
     15       9.5737      0.00000
     16      10.6372      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3132      1.00000
      2      -3.2876      1.00000
      3      -2.4162      1.00000
      4      -2.4057      1.00000
      5      -1.2817      1.00000
      6      -0.8955      1.00000
      7       0.6547      1.00000
      8       1.3865      1.00000
      9       3.3457      0.19649
     10       3.4985     -0.03461
     11       5.6622     -0.00000
     12       6.0031     -0.00000
     13       8.3483     -0.00000
     14       8.8220      0.00000
     15      10.2542      0.00000
     16      10.5148      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3132      1.00000
      2      -3.2876      1.00000
      3      -2.4162      1.00000
      4      -2.4057      1.00000
      5      -1.2817      1.00000
      6      -0.8955      1.00000
      7       0.6547      1.00000
      8       1.3865      1.00000
      9       3.3456      0.19650
     10       3.4985     -0.03461
     11       5.6622     -0.00000
     12       6.0031     -0.00000
     13       8.3483     -0.00000
     14       8.8220      0.00000
     15      10.2542      0.00000
     16      10.5148      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3132      1.00000
      2      -3.2876      1.00000
      3      -2.4162      1.00000
      4      -2.4057      1.00000
      5      -1.2817      1.00000
      6      -0.8955      1.00000
      7       0.6547      1.00000
      8       1.3865      1.00000
      9       3.3457      0.19649
     10       3.4985     -0.03461
     11       5.6622     -0.00000
     12       6.0031     -0.00000
     13       8.3483     -0.00000
     14       8.8220      0.00000
     15      10.2542      0.00000
     16      10.5148      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4470      1.00000
      2      -8.5527      1.00000
      3      -7.2028      1.00000
      4      -5.3299      1.00000
      5      -2.9264      1.00000
      6      -0.1968      1.00000
      7       2.9431      1.02182
      8       5.7548     -0.00000
      9       6.5688     -0.00000
     10       8.5733     -0.00000
     11       8.7003     -0.00000
     12       9.3363      0.00000
     13       9.4661      0.00000
     14       9.7229      0.00000
     15       9.9192      0.00000
     16      10.6291      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4470      1.00000
      2      -8.5527      1.00000
      3      -7.2028      1.00000
      4      -5.3299      1.00000
      5      -2.9264      1.00000
      6      -0.1968      1.00000
      7       2.9431      1.02182
      8       5.7548     -0.00000
      9       6.5688     -0.00000
     10       8.5733     -0.00000
     11       8.7003     -0.00000
     12       9.3363      0.00000
     13       9.4661      0.00000
     14       9.7229      0.00000
     15       9.9192      0.00000
     16      10.6296      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4470      1.00000
      2      -8.5527      1.00000
      3      -7.2028      1.00000
      4      -5.3299      1.00000
      5      -2.9264      1.00000
      6      -0.1968      1.00000
      7       2.9431      1.02182
      8       5.7548     -0.00000
      9       6.5688     -0.00000
     10       8.5733     -0.00000
     11       8.7003     -0.00000
     12       9.3363      0.00000
     13       9.4661      0.00000
     14       9.7229      0.00000
     15       9.9192      0.00000
     16      10.6292      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5654      1.00000
      2      -6.6650      1.00000
      3      -5.3040      1.00000
      4      -3.4261      1.00000
      5      -1.0242      1.00000
      6       1.6030      1.00000
      7       3.5815     -0.02433
      8       4.5083     -0.00000
      9       5.1082     -0.00000
     10       5.9295     -0.00000
     11       6.9546     -0.00000
     12       7.4466     -0.00000
     13       7.8209     -0.00000
     14       8.1557     -0.00000
     15       8.2558     -0.00000
     16       9.2844      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5654      1.00000
      2      -6.6650      1.00000
      3      -5.3040      1.00000
      4      -3.4261      1.00000
      5      -1.0242      1.00000
      6       1.6030      1.00000
      7       3.5815     -0.02433
      8       4.5083     -0.00000
      9       5.1082     -0.00000
     10       5.9295     -0.00000
     11       6.9546     -0.00000
     12       7.4466     -0.00000
     13       7.8209     -0.00000
     14       8.1557     -0.00000
     15       8.2558     -0.00000
     16       9.2843      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5654      1.00000
      2      -6.6650      1.00000
      3      -5.3040      1.00000
      4      -3.4261      1.00000
      5      -1.0242      1.00000
      6       1.6030      1.00000
      7       3.5815     -0.02433
      8       4.5083     -0.00000
      9       5.1082     -0.00000
     10       5.9295     -0.00000
     11       6.9546     -0.00000
     12       7.4466     -0.00000
     13       7.8209     -0.00000
     14       8.1557     -0.00000
     15       8.2558     -0.00000
     16       9.2844      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5654      1.00000
      2      -6.6650      1.00000
      3      -5.3040      1.00000
      4      -3.4261      1.00000
      5      -1.0242      1.00000
      6       1.6030      1.00000
      7       3.5815     -0.02433
      8       4.5083     -0.00000
      9       5.1082     -0.00000
     10       5.9295     -0.00000
     11       6.9546     -0.00000
     12       7.4466     -0.00000
     13       7.8209     -0.00000
     14       8.1557     -0.00000
     15       8.2558     -0.00000
     16       9.2843      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5654      1.00000
      2      -6.6650      1.00000
      3      -5.3040      1.00000
      4      -3.4261      1.00000
      5      -1.0242      1.00000
      6       1.6030      1.00000
      7       3.5815     -0.02433
      8       4.5083     -0.00000
      9       5.1082     -0.00000
     10       5.9295     -0.00000
     11       6.9546     -0.00000
     12       7.4466     -0.00000
     13       7.8209     -0.00000
     14       8.1557     -0.00000
     15       8.2558     -0.00000
     16       9.2843      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5654      1.00000
      2      -6.6650      1.00000
      3      -5.3040      1.00000
      4      -3.4261      1.00000
      5      -1.0242      1.00000
      6       1.6030      1.00000
      7       3.5815     -0.02433
      8       4.5083     -0.00000
      9       5.1082     -0.00000
     10       5.9295     -0.00000
     11       6.9546     -0.00000
     12       7.4466     -0.00000
     13       7.8209     -0.00000
     14       8.1557     -0.00000
     15       8.2558     -0.00000
     16       9.2848      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7303      1.00000
      2      -3.8256      1.00000
      3      -2.4653      1.00000
      4      -0.9689      1.00000
      5      -0.7028      1.00000
      6      -0.0663      1.00000
      7       1.2907      1.00000
      8       2.1999      1.00000
      9       3.3205      0.28293
     10       4.4798     -0.00000
     11       5.4048     -0.00000
     12       6.2713     -0.00000
     13       7.1193     -0.00000
     14       7.7215     -0.00000
     15       8.1319     -0.00000
     16       8.5711     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7303      1.00000
      2      -3.8256      1.00000
      3      -2.4653      1.00000
      4      -0.9689      1.00000
      5      -0.7028      1.00000
      6      -0.0663      1.00000
      7       1.2907      1.00000
      8       2.1999      1.00000
      9       3.3205      0.28294
     10       4.4798     -0.00000
     11       5.4048     -0.00000
     12       6.2713     -0.00000
     13       7.1193     -0.00000
     14       7.7215     -0.00000
     15       8.1319     -0.00000
     16       8.5711     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7303      1.00000
      2      -3.8256      1.00000
      3      -2.4653      1.00000
      4      -0.9689      1.00000
      5      -0.7028      1.00000
      6      -0.0663      1.00000
      7       1.2907      1.00000
      8       2.1999      1.00000
      9       3.3205      0.28293
     10       4.4798     -0.00000
     11       5.4048     -0.00000
     12       6.2713     -0.00000
     13       7.1193     -0.00000
     14       7.7215     -0.00000
     15       8.1319     -0.00000
     16       8.5711     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7303      1.00000
      2      -3.8256      1.00000
      3      -2.4653      1.00000
      4      -0.9689      1.00000
      5      -0.7028      1.00000
      6      -0.0663      1.00000
      7       1.2907      1.00000
      8       2.1999      1.00000
      9       3.3205      0.28293
     10       4.4798     -0.00000
     11       5.4048     -0.00000
     12       6.2713     -0.00000
     13       7.1193     -0.00000
     14       7.7215     -0.00000
     15       8.1319     -0.00000
     16       8.5711     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7303      1.00000
      2      -3.8256      1.00000
      3      -2.4653      1.00000
      4      -0.9689      1.00000
      5      -0.7028      1.00000
      6      -0.0663      1.00000
      7       1.2907      1.00000
      8       2.1999      1.00000
      9       3.3205      0.28293
     10       4.4798     -0.00000
     11       5.4048     -0.00000
     12       6.2713     -0.00000
     13       7.1193     -0.00000
     14       7.7215     -0.00000
     15       8.1319     -0.00000
     16       8.5711     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7303      1.00000
      2      -3.8256      1.00000
      3      -2.4653      1.00000
      4      -0.9689      1.00000
      5      -0.7028      1.00000
      6      -0.0663      1.00000
      7       1.2907      1.00000
      8       2.1999      1.00000
      9       3.3205      0.28294
     10       4.4798     -0.00000
     11       5.4048     -0.00000
     12       6.2713     -0.00000
     13       7.1193     -0.00000
     14       7.7215     -0.00000
     15       8.1319     -0.00000
     16       8.5711     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2107      1.00000
      2      -4.3025      1.00000
      3      -2.9351      1.00000
      4      -1.0904      1.00000
      5       1.1075      1.00000
      6       2.1217      1.00000
      7       2.2887      1.00000
      8       2.9923      1.03262
      9       3.4801     -0.03041
     10       4.2421     -0.00000
     11       4.4867     -0.00000
     12       4.8461     -0.00000
     13       6.2104     -0.00000
     14       6.8476     -0.00000
     15       7.1902     -0.00000
     16       8.6571     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2107      1.00000
      2      -4.3025      1.00000
      3      -2.9351      1.00000
      4      -1.0904      1.00000
      5       1.1075      1.00000
      6       2.1217      1.00000
      7       2.2887      1.00000
      8       2.9923      1.03262
      9       3.4801     -0.03041
     10       4.2421     -0.00000
     11       4.4867     -0.00000
     12       4.8461     -0.00000
     13       6.2104     -0.00000
     14       6.8476     -0.00000
     15       7.1902     -0.00000
     16       8.6554     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2107      1.00000
      2      -4.3025      1.00000
      3      -2.9351      1.00000
      4      -1.0904      1.00000
      5       1.1075      1.00000
      6       2.1217      1.00000
      7       2.2887      1.00000
      8       2.9923      1.03262
      9       3.4801     -0.03041
     10       4.2421     -0.00000
     11       4.4867     -0.00000
     12       4.8461     -0.00000
     13       6.2104     -0.00000
     14       6.8476     -0.00000
     15       7.1902     -0.00000
     16       8.6545     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9274      1.00000
      2      -1.9043      1.00000
      3      -1.0433      1.00000
      4      -1.0018      1.00000
      5       0.0892      1.00000
      6       0.4594      1.00000
      7       1.7382      1.00000
      8       1.9057      1.00000
      9       2.5433      1.00000
     10       2.5856      1.00001
     11       4.2046     -0.00000
     12       5.0321     -0.00000
     13       5.2329     -0.00000
     14       6.1467     -0.00000
     15       7.0458     -0.00000
     16       7.3325     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9274      1.00000
      2      -1.9043      1.00000
      3      -1.0433      1.00000
      4      -1.0018      1.00000
      5       0.0892      1.00000
      6       0.4594      1.00000
      7       1.7382      1.00000
      8       1.9057      1.00000
      9       2.5433      1.00000
     10       2.5856      1.00001
     11       4.2046     -0.00000
     12       5.0321     -0.00000
     13       5.2329     -0.00000
     14       6.1467     -0.00000
     15       7.0458     -0.00000
     16       7.3325     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9274      1.00000
      2      -1.9043      1.00000
      3      -1.0433      1.00000
      4      -1.0018      1.00000
      5       0.0892      1.00000
      6       0.4594      1.00000
      7       1.7382      1.00000
      8       1.9057      1.00000
      9       2.5433      1.00000
     10       2.5856      1.00001
     11       4.2046     -0.00000
     12       5.0321     -0.00000
     13       5.2329     -0.00000
     14       6.1467     -0.00000
     15       7.0458     -0.00000
     16       7.3325     -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
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.497   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.769  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.292 -61.584  -0.000  -0.149   0.000   0.000  -0.012  -0.000
-61.584  32.896   0.000   0.070  -0.000  -0.000   0.008   0.000
 -0.000   0.000   2.073  -0.000  -0.000  -0.322   0.000   0.000
 -0.149   0.070  -0.000   1.766   0.000   0.000  -0.270  -0.000
  0.000  -0.000  -0.000   0.000   2.073   0.000   0.000  -0.322
  0.000  -0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.012   0.008   0.000  -0.270   0.000  -0.000   0.041   0.000
 -0.000   0.000   0.000  -0.000  -0.322  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.043   0.023  -0.000   0.002   0.000   0.000  -0.000  -0.000
  0.023  -0.012   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000
  0.002  -0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time     57.6277: real time     57.8463
    FORNL :  cpu time      0.2278: real time      0.2296
    FORCOR:  cpu time      1.2514: real time      1.2545
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.114E-05 -.117E-06 0.181E+03   0.505E-13 0.258E-13 -.181E+03   -.122E-05 0.227E-07 -.118E+01
   0.528E-06 -.159E-05 0.903E+02   0.222E-14 0.507E-14 -.901E+02   -.101E-05 0.173E-05 -.417E-01
   -.368E-05 0.792E-06 -.644E+00   -.143E-12 -.817E-13 0.682E+00   0.402E-05 -.105E-05 -.379E-01
   -.696E-05 -.339E-05 -.920E+02   0.135E-12 0.761E-13 0.917E+02   0.790E-05 0.465E-05 0.406E+00
   0.656E-06 -.688E-06 -.179E+03   -.400E-13 -.219E-13 0.178E+03   -.547E-06 0.663E-06 0.869E+00
 -----------------------------------------------------------------------------------------------
   -.810E-05 -.490E-05 -.741E-02   0.439E-14 0.346E-14 0.568E-13   0.914E-05 0.601E-05 0.161E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.159048
      0.00000      0.00000      2.33311        -0.000001     -0.000000      0.139549
      1.42873      0.82488      4.67618         0.000000     -0.000000     -0.001537
      2.85746      1.64976      7.01289         0.000001      0.000001      0.002467
      0.00000      0.00000      9.41478        -0.000000     -0.000000      0.018570
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.010506


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82678728 eV

  energy  without entropy=      -13.82472123  energy(sigma->0) =      -13.82609860
 
 d Force =-0.6747123E-04[-0.137E-03, 0.224E-05]  d Energy =-0.8921911E-04 0.217E-04
 d Force =-0.1887634E+01[-0.189E+01,-0.189E+01]  d Ewald  =-0.1887634E+01 0.491E-07


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


    POTLOK:  cpu time      1.2565: real time      1.2596


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.170E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.5369
 eigenvalue spectrum of G is 14.5369


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


    WAVPRE:  cpu time      0.0039: real time      0.1558
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2574: real time      1.2604
    EDDIAG:  cpu time     78.2266: real time     78.5361
    CHARGE:  cpu time      0.0978: real time      0.0983
 writing wavefunctions
     LOOP+:  cpu time   1094.8800: real time   1099.6255


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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7993: real time      0.8008
    TRIAL :  cpu time     78.0987: real time     78.4052
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.4593: real time     79.8239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8377923E-03  (-0.4507363E-03)
 number of electron      15.0000000 magnetization      -0.0051116
 augmentation part       -0.0006145 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.05790137
  -Hartree energ DENC   =      -687.29139425
  -exchange      EXHF   =        33.20104939
  -V(xc)+E(xc)   XCENC  =       -83.56886004
  PAW double counting   =     99928.07181021   -99827.10718894
  entropy T*S    EENTRO =        -0.00228889
  eigenvalues    EBANDS =       -34.76838201
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82594131 eV

  energy without entropy =      -13.82365242  energy(sigma->0) =      -13.82517835
  exchange ACFDT corr.  =        -0.00878649  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time     78.3495: real time     78.6603
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.7038: real time     80.0182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3459134E-03  (-0.3732516E-03)
 number of electron      15.0000000 magnetization      -0.0051402
 augmentation part       -0.0006153 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.05790137
  -Hartree energ DENC   =      -687.03802716
  -exchange      EXHF   =        33.19967253
  -V(xc)+E(xc)   XCENC  =       -83.56934524
  PAW double counting   =     99922.63990898   -99821.67526289
  entropy T*S    EENTRO =        -0.00229925
  eigenvalues    EBANDS =       -35.02023017
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82628723 eV

  energy without entropy =      -13.82398798  energy(sigma->0) =      -13.82552081
  exchange ACFDT corr.  =        -0.00882098  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time     77.9650: real time     78.2703
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.3212: real time     79.6301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2885880E-03  (-0.2288129E-03)
 number of electron      15.0000000 magnetization      -0.0051750
 augmentation part       -0.0006170 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.05790137
  -Hartree energ DENC   =      -686.89764310
  -exchange      EXHF   =        33.19850970
  -V(xc)+E(xc)   XCENC  =       -83.56975359
  PAW double counting   =     99920.07533601   -99819.11072111
  entropy T*S    EENTRO =        -0.00229151
  eigenvalues    EBANDS =       -35.15929010
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82657581 eV

  energy without entropy =      -13.82428430  energy(sigma->0) =      -13.82581198
  exchange ACFDT corr.  =        -0.00883722  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time     78.3028: real time     78.6130
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.6589: real time     79.9726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671715E-03  (-0.1061402E-03)
 number of electron      15.0000000 magnetization      -0.0052131
 augmentation part       -0.0006198 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.05790137
  -Hartree energ DENC   =      -686.93887063
  -exchange      EXHF   =        33.19811912
  -V(xc)+E(xc)   XCENC  =       -83.56988914
  PAW double counting   =     99922.07134315   -99821.10682020
  entropy T*S    EENTRO =        -0.00228710
  eigenvalues    EBANDS =       -35.11761939
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82674299 eV

  energy without entropy =      -13.82445589  energy(sigma->0) =      -13.82598062
  exchange ACFDT corr.  =        -0.00883305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time     78.5418: real time     78.8548
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0988: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     79.8978: real time     80.2143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7147048E-04  (-0.4114255E-04)
 number of electron      15.0000000 magnetization      -0.0052530
 augmentation part       -0.0006211 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.05790137
  -Hartree energ DENC   =      -687.01124229
  -exchange      EXHF   =        33.19819204
  -V(xc)+E(xc)   XCENC  =       -83.56986186
  PAW double counting   =     99926.32955955   -99825.36505512
  entropy T*S    EENTRO =        -0.00229347
  eigenvalues    EBANDS =       -35.04540530
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82681446 eV

  energy without entropy =      -13.82452098  energy(sigma->0) =      -13.82604997
  exchange ACFDT corr.  =        -0.00883122  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.8017: real time      0.8034
    TRIAL :  cpu time     78.2950: real time     78.6055
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.6557: real time     79.9699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2880477E-04  (-0.2080702E-04)
 number of electron      15.0000000 magnetization      -0.0052938
 augmentation part       -0.0006201 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.05790137
  -Hartree energ DENC   =      -687.01846047
  -exchange      EXHF   =        33.19831551
  -V(xc)+E(xc)   XCENC  =       -83.56982038
  PAW double counting   =     99932.53913308   -99831.57465298
  entropy T*S    EENTRO =        -0.00230337
  eigenvalues    EBANDS =       -35.03835017
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82684326 eV

  energy without entropy =      -13.82453989  energy(sigma->0) =      -13.82607547
  exchange ACFDT corr.  =        -0.00883976  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.8001: real time      0.8017
    TRIAL :  cpu time     78.2007: real time     78.5124
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0988: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     79.5605: real time     79.8757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374552E-04  (-0.1057862E-04)
 number of electron      15.0000000 magnetization      -0.0053351
 augmentation part       -0.0006170 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.05790137
  -Hartree energ DENC   =      -686.99270827
  -exchange      EXHF   =        33.19837892
  -V(xc)+E(xc)   XCENC  =       -83.56979906
  PAW double counting   =     99939.78114922   -99838.81668331
  entropy T*S    EENTRO =        -0.00230932
  eigenvalues    EBANDS =       -35.06417676
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82685701 eV

  energy without entropy =      -13.82454768  energy(sigma->0) =      -13.82608723
  exchange ACFDT corr.  =        -0.00885167  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time     78.1254: real time     78.4328
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.1815: real time     78.4836
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time    157.6648: real time    158.2780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8329882E-05  (-0.8245318E-05)
 number of electron      15.0000000 magnetization      -0.0053770
 augmentation part       -0.0006129 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       389.05790137
  -Hartree energ DENC   =      -686.98719118
  -exchange      EXHF   =        33.19845664
  -V(xc)+E(xc)   XCENC  =       -83.56977932
  PAW double counting   =     99947.47408030   -99846.50959924
  entropy T*S    EENTRO =        -0.00231111
  eigenvalues    EBANDS =       -35.06978033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82686534 eV

  energy without entropy =      -13.82455423  energy(sigma->0) =      -13.82609497
  exchange ACFDT corr.  =        -0.00885957  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9798


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8906       2 -69.7734       3 -69.8567       4 -69.7792       5 -69.9274
 
 
 
 E-fermi :   3.2684     XC(G=0):  -5.1293     alpha+bet : -8.9779

 Fermi energy:         3.2684439863

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8475      1.00000
      2      -9.9613      1.00000
      3      -8.6207      1.00000
      4      -6.7553      1.00000
      5      -4.3814      1.00000
      6      -1.6095      1.00000
      7       1.5406      1.00000
      8       4.5790     -0.00000
      9       5.4110     -0.00000
     10       7.9198     -0.00000
     11       7.9642     -0.00000
     12      11.8879      0.00000
     13      12.1572      0.00000
     14      16.1086      0.00000
     15      16.1127      0.00000
     16      16.1136      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3779      1.00000
      2      -9.4905      1.00000
      3      -8.1473      1.00000
      4      -6.2784      1.00000
      5      -3.8959      1.00000
      6      -1.1372      1.00000
      7       2.0182      1.00000
      8       4.9873     -0.00000
      9       5.8024     -0.00000
     10       8.2896     -0.00000
     11       8.3300     -0.00000
     12      11.3889      0.00000
     13      11.8507      0.00000
     14      12.2895      0.00000
     15      12.6633      0.00000
     16      13.1904      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3779      1.00000
      2      -9.4905      1.00000
      3      -8.1473      1.00000
      4      -6.2784      1.00000
      5      -3.8959      1.00000
      6      -1.1372      1.00000
      7       2.0182      1.00000
      8       4.9873     -0.00000
      9       5.8024     -0.00000
     10       8.2896     -0.00000
     11       8.3300     -0.00000
     12      11.3889      0.00000
     13      11.8507      0.00000
     14      12.2895      0.00000
     15      12.6633      0.00000
     16      13.1904      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3779      1.00000
      2      -9.4905      1.00000
      3      -8.1473      1.00000
      4      -6.2784      1.00000
      5      -3.8959      1.00000
      6      -1.1372      1.00000
      7       2.0182      1.00000
      8       4.9873     -0.00000
      9       5.8024     -0.00000
     10       8.2896     -0.00000
     11       8.3300     -0.00000
     12      11.3889      0.00000
     13      11.8507      0.00000
     14      12.2895      0.00000
     15      12.6633      0.00000
     16      13.1904      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9680      1.00000
      2      -8.0767      1.00000
      3      -6.7248      1.00000
      4      -4.8471      1.00000
      5      -2.4468      1.00000
      6       0.2681      1.00000
      7       3.3526      0.17064
      8       5.6690     -0.00000
      9       6.5442     -0.00000
     10       6.8931     -0.00000
     11       7.0545     -0.00000
     12       8.0754     -0.00000
     13       9.4008      0.00000
     14       9.5726      0.00000
     15       9.7976      0.00000
     16      11.5636      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9680      1.00000
      2      -8.0767      1.00000
      3      -6.7248      1.00000
      4      -4.8471      1.00000
      5      -2.4468      1.00000
      6       0.2681      1.00000
      7       3.3526      0.17064
      8       5.6690     -0.00000
      9       6.5442     -0.00000
     10       6.8931     -0.00000
     11       7.0545     -0.00000
     12       8.0754     -0.00000
     13       9.4008      0.00000
     14       9.5726      0.00000
     15       9.7976      0.00000
     16      11.5619      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9680      1.00000
      2      -8.0767      1.00000
      3      -6.7248      1.00000
      4      -4.8471      1.00000
      5      -2.4468      1.00000
      6       0.2681      1.00000
      7       3.3526      0.17064
      8       5.6690     -0.00000
      9       6.5442     -0.00000
     10       6.8931     -0.00000
     11       7.0545     -0.00000
     12       8.0754     -0.00000
     13       9.4008      0.00000
     14       9.5726      0.00000
     15       9.7976      0.00000
     16      11.5610      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6101      1.00000
      2      -5.7125      1.00000
      3      -4.3482      1.00000
      4      -2.4739      1.00000
      5      -0.1731      1.00000
      6       0.9168      1.00000
      7       1.8658      1.00000
      8       2.8335      1.00444
      9       3.3963      0.06069
     10       5.0863     -0.00000
     11       5.7507     -0.00000
     12       7.2817     -0.00000
     13       8.2993     -0.00000
     14       8.9448      0.00000
     15       9.5753      0.00000
     16      10.6450      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6101      1.00000
      2      -5.7125      1.00000
      3      -4.3482      1.00000
      4      -2.4739      1.00000
      5      -0.1731      1.00000
      6       0.9168      1.00000
      7       1.8658      1.00000
      8       2.8335      1.00444
      9       3.3963      0.06069
     10       5.0863     -0.00000
     11       5.7507     -0.00000
     12       7.2817     -0.00000
     13       8.2993     -0.00000
     14       8.9448      0.00000
     15       9.5753      0.00000
     16      10.6452      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6101      1.00000
      2      -5.7125      1.00000
      3      -4.3482      1.00000
      4      -2.4739      1.00000
      5      -0.1731      1.00000
      6       0.9168      1.00000
      7       1.8658      1.00000
      8       2.8335      1.00444
      9       3.3963      0.06069
     10       5.0863     -0.00000
     11       5.7507     -0.00000
     12       7.2817     -0.00000
     13       8.2993     -0.00000
     14       8.9448      0.00000
     15       9.5753      0.00000
     16      10.6449      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3044      1.00000
      2      -3.2787      1.00000
      3      -2.4116      1.00000
      4      -2.4005      1.00000
      5      -1.2772      1.00000
      6      -0.8912      1.00000
      7       0.6612      1.00000
      8       1.3946      1.00000
      9       3.3467      0.19286
     10       3.4961     -0.03446
     11       5.6650     -0.00000
     12       6.0036     -0.00000
     13       8.3437     -0.00000
     14       8.8191      0.00000
     15      10.2620      0.00000
     16      10.5158      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3044      1.00000
      2      -3.2787      1.00000
      3      -2.4116      1.00000
      4      -2.4005      1.00000
      5      -1.2772      1.00000
      6      -0.8912      1.00000
      7       0.6612      1.00000
      8       1.3946      1.00000
      9       3.3467      0.19287
     10       3.4961     -0.03446
     11       5.6650     -0.00000
     12       6.0036     -0.00000
     13       8.3437     -0.00000
     14       8.8191      0.00000
     15      10.2620      0.00000
     16      10.5158      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3044      1.00000
      2      -3.2787      1.00000
      3      -2.4116      1.00000
      4      -2.4005      1.00000
      5      -1.2772      1.00000
      6      -0.8912      1.00000
      7       0.6612      1.00000
      8       1.3946      1.00000
      9       3.3467      0.19286
     10       3.4961     -0.03446
     11       5.6650     -0.00000
     12       6.0036     -0.00000
     13       8.3437     -0.00000
     14       8.8191      0.00000
     15      10.2620      0.00000
     16      10.5158      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4384      1.00000
      2      -8.5484      1.00000
      3      -7.1995      1.00000
      4      -5.3246      1.00000
      5      -2.9283      1.00000
      6      -0.1958      1.00000
      7       2.9378      1.02107
      8       5.7520     -0.00000
      9       6.5671     -0.00000
     10       8.5767     -0.00000
     11       8.7047     -0.00000
     12       9.3391      0.00000
     13       9.4677      0.00000
     14       9.7267      0.00000
     15       9.9224      0.00000
     16      10.6322      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4384      1.00000
      2      -8.5484      1.00000
      3      -7.1995      1.00000
      4      -5.3246      1.00000
      5      -2.9283      1.00000
      6      -0.1958      1.00000
      7       2.9378      1.02107
      8       5.7520     -0.00000
      9       6.5671     -0.00000
     10       8.5767     -0.00000
     11       8.7047     -0.00000
     12       9.3391      0.00000
     13       9.4677      0.00000
     14       9.7267      0.00000
     15       9.9224      0.00000
     16      10.6323      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4384      1.00000
      2      -8.5484      1.00000
      3      -7.1995      1.00000
      4      -5.3246      1.00000
      5      -2.9283      1.00000
      6      -0.1958      1.00000
      7       2.9378      1.02107
      8       5.7520     -0.00000
      9       6.5671     -0.00000
     10       8.5767     -0.00000
     11       8.7047     -0.00000
     12       9.3391      0.00000
     13       9.4677      0.00000
     14       9.7267      0.00000
     15       9.9224      0.00000
     16      10.6322      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5567      1.00000
      2      -6.6606      1.00000
      3      -5.3004      1.00000
      4      -3.4200      1.00000
      5      -1.0257      1.00000
      6       1.6045      1.00000
      7       3.5878     -0.02260
      8       4.5108     -0.00000
      9       5.1070     -0.00000
     10       5.9333     -0.00000
     11       6.9585     -0.00000
     12       7.4526     -0.00000
     13       7.8222     -0.00000
     14       8.1570     -0.00000
     15       8.2557     -0.00000
     16       9.2862      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5567      1.00000
      2      -6.6606      1.00000
      3      -5.3004      1.00000
      4      -3.4200      1.00000
      5      -1.0257      1.00000
      6       1.6045      1.00000
      7       3.5878     -0.02260
      8       4.5108     -0.00000
      9       5.1070     -0.00000
     10       5.9333     -0.00000
     11       6.9585     -0.00000
     12       7.4526     -0.00000
     13       7.8222     -0.00000
     14       8.1570     -0.00000
     15       8.2557     -0.00000
     16       9.2862      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5567      1.00000
      2      -6.6606      1.00000
      3      -5.3004      1.00000
      4      -3.4200      1.00000
      5      -1.0257      1.00000
      6       1.6045      1.00000
      7       3.5878     -0.02260
      8       4.5108     -0.00000
      9       5.1070     -0.00000
     10       5.9333     -0.00000
     11       6.9585     -0.00000
     12       7.4526     -0.00000
     13       7.8222     -0.00000
     14       8.1570     -0.00000
     15       8.2557     -0.00000
     16       9.2862      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5567      1.00000
      2      -6.6606      1.00000
      3      -5.3004      1.00000
      4      -3.4200      1.00000
      5      -1.0257      1.00000
      6       1.6045      1.00000
      7       3.5878     -0.02260
      8       4.5108     -0.00000
      9       5.1070     -0.00000
     10       5.9333     -0.00000
     11       6.9585     -0.00000
     12       7.4526     -0.00000
     13       7.8222     -0.00000
     14       8.1570     -0.00000
     15       8.2557     -0.00000
     16       9.4081      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5567      1.00000
      2      -6.6606      1.00000
      3      -5.3004      1.00000
      4      -3.4200      1.00000
      5      -1.0257      1.00000
      6       1.6045      1.00000
      7       3.5878     -0.02260
      8       4.5108     -0.00000
      9       5.1070     -0.00000
     10       5.9333     -0.00000
     11       6.9585     -0.00000
     12       7.4526     -0.00000
     13       7.8222     -0.00000
     14       8.1570     -0.00000
     15       8.2557     -0.00000
     16       9.2862      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5567      1.00000
      2      -6.6606      1.00000
      3      -5.3004      1.00000
      4      -3.4200      1.00000
      5      -1.0257      1.00000
      6       1.6045      1.00000
      7       3.5878     -0.02260
      8       4.5108     -0.00000
      9       5.1070     -0.00000
     10       5.9333     -0.00000
     11       6.9585     -0.00000
     12       7.4526     -0.00000
     13       7.8222     -0.00000
     14       8.1570     -0.00000
     15       8.2557     -0.00000
     16       9.2862      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7214      1.00000
      2      -3.8210      1.00000
      3      -2.4612      1.00000
      4      -0.9603      1.00000
      5      -0.6956      1.00000
      6      -0.0621      1.00000
      7       1.2936      1.00000
      8       2.2003      1.00000
      9       3.3282      0.25587
     10       4.4816     -0.00000
     11       5.4058     -0.00000
     12       6.2765     -0.00000
     13       7.1211     -0.00000
     14       7.7199     -0.00000
     15       8.1313     -0.00000
     16       8.5739     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7214      1.00000
      2      -3.8210      1.00000
      3      -2.4612      1.00000
      4      -0.9603      1.00000
      5      -0.6956      1.00000
      6      -0.0621      1.00000
      7       1.2936      1.00000
      8       2.2003      1.00000
      9       3.3282      0.25587
     10       4.4816     -0.00000
     11       5.4058     -0.00000
     12       6.2765     -0.00000
     13       7.1211     -0.00000
     14       7.7199     -0.00000
     15       8.1313     -0.00000
     16       8.5739     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7214      1.00000
      2      -3.8210      1.00000
      3      -2.4612      1.00000
      4      -0.9603      1.00000
      5      -0.6956      1.00000
      6      -0.0621      1.00000
      7       1.2936      1.00000
      8       2.2003      1.00000
      9       3.3282      0.25587
     10       4.4816     -0.00000
     11       5.4058     -0.00000
     12       6.2765     -0.00000
     13       7.1211     -0.00000
     14       7.7199     -0.00000
     15       8.1313     -0.00000
     16       8.5739     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7214      1.00000
      2      -3.8210      1.00000
      3      -2.4612      1.00000
      4      -0.9603      1.00000
      5      -0.6956      1.00000
      6      -0.0621      1.00000
      7       1.2936      1.00000
      8       2.2003      1.00000
      9       3.3282      0.25587
     10       4.4816     -0.00000
     11       5.4058     -0.00000
     12       6.2765     -0.00000
     13       7.1211     -0.00000
     14       7.7199     -0.00000
     15       8.1313     -0.00000
     16       8.5739     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7214      1.00000
      2      -3.8210      1.00000
      3      -2.4612      1.00000
      4      -0.9603      1.00000
      5      -0.6956      1.00000
      6      -0.0621      1.00000
      7       1.2936      1.00000
      8       2.2003      1.00000
      9       3.3282      0.25587
     10       4.4816     -0.00000
     11       5.4058     -0.00000
     12       6.2765     -0.00000
     13       7.1211     -0.00000
     14       7.7199     -0.00000
     15       8.1313     -0.00000
     16       8.5739     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7214      1.00000
      2      -3.8210      1.00000
      3      -2.4612      1.00000
      4      -0.9603      1.00000
      5      -0.6956      1.00000
      6      -0.0621      1.00000
      7       1.2936      1.00000
      8       2.2003      1.00000
      9       3.3282      0.25587
     10       4.4816     -0.00000
     11       5.4058     -0.00000
     12       6.2765     -0.00000
     13       7.1211     -0.00000
     14       7.7199     -0.00000
     15       8.1313     -0.00000
     16       8.5739     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2019      1.00000
      2      -4.2979      1.00000
      3      -2.9312      1.00000
      4      -1.0837      1.00000
      5       1.1077      1.00000
      6       2.1297      1.00000
      7       2.2964      1.00000
      8       2.9968      1.03335
      9       3.4831     -0.03129
     10       4.2443     -0.00000
     11       4.4905     -0.00000
     12       4.8498     -0.00000
     13       6.2162     -0.00000
     14       6.8525     -0.00000
     15       7.1861     -0.00000
     16       8.6578     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2019      1.00000
      2      -4.2979      1.00000
      3      -2.9312      1.00000
      4      -1.0837      1.00000
      5       1.1077      1.00000
      6       2.1297      1.00000
      7       2.2964      1.00000
      8       2.9968      1.03335
      9       3.4831     -0.03129
     10       4.2443     -0.00000
     11       4.4905     -0.00000
     12       4.8498     -0.00000
     13       6.2162     -0.00000
     14       6.8525     -0.00000
     15       7.1861     -0.00000
     16       8.6715     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2019      1.00000
      2      -4.2979      1.00000
      3      -2.9312      1.00000
      4      -1.0837      1.00000
      5       1.1077      1.00000
      6       2.1297      1.00000
      7       2.2964      1.00000
      8       2.9968      1.03336
      9       3.4831     -0.03129
     10       4.2443     -0.00000
     11       4.4905     -0.00000
     12       4.8498     -0.00000
     13       6.2162     -0.00000
     14       6.8525     -0.00000
     15       7.1861     -0.00000
     16       8.6575     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9186      1.00000
      2      -1.8954      1.00000
      3      -1.0382      1.00000
      4      -0.9975      1.00000
      5       0.0934      1.00000
      6       0.4634      1.00000
      7       1.7467      1.00000
      8       1.9121      1.00000
      9       2.5503      1.00000
     10       2.5888      1.00001
     11       4.2068     -0.00000
     12       5.0325     -0.00000
     13       5.2315     -0.00000
     14       6.1524     -0.00000
     15       7.0481     -0.00000
     16       7.3330     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9186      1.00000
      2      -1.8954      1.00000
      3      -1.0382      1.00000
      4      -0.9975      1.00000
      5       0.0934      1.00000
      6       0.4634      1.00000
      7       1.7467      1.00000
      8       1.9121      1.00000
      9       2.5503      1.00000
     10       2.5888      1.00001
     11       4.2068     -0.00000
     12       5.0325     -0.00000
     13       5.2315     -0.00000
     14       6.1524     -0.00000
     15       7.0481     -0.00000
     16       7.3330     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9186      1.00000
      2      -1.8954      1.00000
      3      -1.0382      1.00000
      4      -0.9975      1.00000
      5       0.0934      1.00000
      6       0.4634      1.00000
      7       1.7467      1.00000
      8       1.9121      1.00000
      9       2.5503      1.00000
     10       2.5888      1.00001
     11       4.2068     -0.00000
     12       5.0325     -0.00000
     13       5.2315     -0.00000
     14       6.1524     -0.00000
     15       7.0481     -0.00000
     16       7.3330     -0.00000
 Fermi energy:         3.2684439863

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8495      1.00000
      2      -9.9632      1.00000
      3      -8.6228      1.00000
      4      -6.7587      1.00000
      5      -4.3837      1.00000
      6      -1.6115      1.00000
      7       1.5380      1.00000
      8       4.5777     -0.00000
      9       5.4107     -0.00000
     10       7.9192     -0.00000
     11       7.9632     -0.00000
     12      11.8871      0.00000
     13      12.1563      0.00000
     14      16.1073      0.00000
     15      16.1114      0.00000
     16      16.1195      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3799      1.00000
      2      -9.4925      1.00000
      3      -8.1493      1.00000
      4      -6.2820      1.00000
      5      -3.8983      1.00000
      6      -1.1392      1.00000
      7       2.0155      1.00000
      8       4.9860     -0.00000
      9       5.8021     -0.00000
     10       8.2889     -0.00000
     11       8.3290     -0.00000
     12      11.3875      0.00000
     13      11.8495      0.00000
     14      12.2887      0.00000
     15      12.6620      0.00000
     16      13.1893      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3799      1.00000
      2      -9.4925      1.00000
      3      -8.1493      1.00000
      4      -6.2820      1.00000
      5      -3.8983      1.00000
      6      -1.1392      1.00000
      7       2.0155      1.00000
      8       4.9860     -0.00000
      9       5.8021     -0.00000
     10       8.2889     -0.00000
     11       8.3290     -0.00000
     12      11.3875      0.00000
     13      11.8495      0.00000
     14      12.2887      0.00000
     15      12.6620      0.00000
     16      13.1892      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3799      1.00000
      2      -9.4925      1.00000
      3      -8.1493      1.00000
      4      -6.2820      1.00000
      5      -3.8983      1.00000
      6      -1.1392      1.00000
      7       2.0155      1.00000
      8       4.9860     -0.00000
      9       5.8021     -0.00000
     10       8.2889     -0.00000
     11       8.3290     -0.00000
     12      11.3875      0.00000
     13      11.8495      0.00000
     14      12.2887      0.00000
     15      12.6620      0.00000
     16      13.1890      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9700      1.00000
      2      -8.0787      1.00000
      3      -6.7269      1.00000
      4      -4.8509      1.00000
      5      -2.4493      1.00000
      6       0.2660      1.00000
      7       3.3500      0.17819
      8       5.6674     -0.00000
      9       6.5427     -0.00000
     10       6.8913     -0.00000
     11       7.0540     -0.00000
     12       8.0734     -0.00000
     13       9.3995      0.00000
     14       9.5709      0.00000
     15       9.7954      0.00000
     16      11.5613      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9700      1.00000
      2      -8.0787      1.00000
      3      -6.7269      1.00000
      4      -4.8509      1.00000
      5      -2.4493      1.00000
      6       0.2660      1.00000
      7       3.3500      0.17819
      8       5.6674     -0.00000
      9       6.5427     -0.00000
     10       6.8913     -0.00000
     11       7.0540     -0.00000
     12       8.0734     -0.00000
     13       9.3995      0.00000
     14       9.5709      0.00000
     15       9.7954      0.00000
     16      11.5589      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9700      1.00000
      2      -8.0787      1.00000
      3      -6.7269      1.00000
      4      -4.8509      1.00000
      5      -2.4493      1.00000
      6       0.2660      1.00000
      7       3.3500      0.17819
      8       5.6674     -0.00000
      9       6.5427     -0.00000
     10       6.8913     -0.00000
     11       7.0540     -0.00000
     12       8.0734     -0.00000
     13       9.3995      0.00000
     14       9.5709      0.00000
     15       9.7954      0.00000
     16      11.6914      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6122      1.00000
      2      -5.7146      1.00000
      3      -4.3506      1.00000
      4      -2.4782      1.00000
      5      -0.1758      1.00000
      6       0.9149      1.00000
      7       1.8640      1.00000
      8       2.8315      1.00428
      9       3.3931      0.06692
     10       5.0814     -0.00000
     11       5.7483     -0.00000
     12       7.2790     -0.00000
     13       8.2980     -0.00000
     14       8.9445      0.00000
     15       9.5734      0.00000
     16      10.6435      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6122      1.00000
      2      -5.7146      1.00000
      3      -4.3506      1.00000
      4      -2.4782      1.00000
      5      -0.1758      1.00000
      6       0.9149      1.00000
      7       1.8640      1.00000
      8       2.8315      1.00428
      9       3.3931      0.06692
     10       5.0814     -0.00000
     11       5.7483     -0.00000
     12       7.2790     -0.00000
     13       8.2980     -0.00000
     14       8.9445      0.00000
     15       9.5734      0.00000
     16      10.6438      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6122      1.00000
      2      -5.7146      1.00000
      3      -4.3506      1.00000
      4      -2.4782      1.00000
      5      -0.1758      1.00000
      6       0.9149      1.00000
      7       1.8640      1.00000
      8       2.8315      1.00428
      9       3.3931      0.06692
     10       5.0814     -0.00000
     11       5.7483     -0.00000
     12       7.2790     -0.00000
     13       8.2980     -0.00000
     14       8.9445      0.00000
     15       9.5734      0.00000
     16      10.6435      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3066      1.00000
      2      -3.2807      1.00000
      3      -2.4141      1.00000
      4      -2.4026      1.00000
      5      -1.2800      1.00000
      6      -0.8938      1.00000
      7       0.6573      1.00000
      8       1.3887      1.00000
      9       3.3419      0.20786
     10       3.4943     -0.03420
     11       5.6621     -0.00000
     12       6.0020     -0.00000
     13       8.3412     -0.00000
     14       8.8175      0.00000
     15      10.2606      0.00000
     16      10.5143      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3066      1.00000
      2      -3.2807      1.00000
      3      -2.4141      1.00000
      4      -2.4026      1.00000
      5      -1.2800      1.00000
      6      -0.8938      1.00000
      7       0.6573      1.00000
      8       1.3887      1.00000
      9       3.3419      0.20787
     10       3.4943     -0.03420
     11       5.6621     -0.00000
     12       6.0020     -0.00000
     13       8.3412     -0.00000
     14       8.8175      0.00000
     15      10.2606      0.00000
     16      10.5143      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3066      1.00000
      2      -3.2807      1.00000
      3      -2.4141      1.00000
      4      -2.4026      1.00000
      5      -1.2800      1.00000
      6      -0.8938      1.00000
      7       0.6573      1.00000
      8       1.3887      1.00000
      9       3.3419      0.20787
     10       3.4943     -0.03420
     11       5.6621     -0.00000
     12       6.0020     -0.00000
     13       8.3412     -0.00000
     14       8.8175      0.00000
     15      10.2606      0.00000
     16      10.5143      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -8.5504      1.00000
      3      -7.2016      1.00000
      4      -5.3283      1.00000
      5      -2.9308      1.00000
      6      -0.1978      1.00000
      7       2.9352      1.02051
      8       5.7506     -0.00000
      9       6.5668     -0.00000
     10       8.5753     -0.00000
     11       8.7039     -0.00000
     12       9.3378      0.00000
     13       9.4661      0.00000
     14       9.7253      0.00000
     15       9.9212      0.00000
     16      10.6304      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -8.5504      1.00000
      3      -7.2016      1.00000
      4      -5.3283      1.00000
      5      -2.9308      1.00000
      6      -0.1978      1.00000
      7       2.9352      1.02051
      8       5.7506     -0.00000
      9       6.5668     -0.00000
     10       8.5753     -0.00000
     11       8.7039     -0.00000
     12       9.3378      0.00000
     13       9.4661      0.00000
     14       9.7253      0.00000
     15       9.9212      0.00000
     16      10.6308      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -8.5504      1.00000
      3      -7.2016      1.00000
      4      -5.3283      1.00000
      5      -2.9308      1.00000
      6      -0.1978      1.00000
      7       2.9352      1.02051
      8       5.7506     -0.00000
      9       6.5668     -0.00000
     10       8.5753     -0.00000
     11       8.7039     -0.00000
     12       9.3378      0.00000
     13       9.4661      0.00000
     14       9.7253      0.00000
     15       9.9212      0.00000
     16      10.6305      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5588      1.00000
      2      -6.6626      1.00000
      3      -5.3027      1.00000
      4      -3.4241      1.00000
      5      -1.0283      1.00000
      6       1.6025      1.00000
      7       3.5859     -0.02300
      8       4.5089     -0.00000
      9       5.1046     -0.00000
     10       5.9310     -0.00000
     11       6.9570     -0.00000
     12       7.4490     -0.00000
     13       7.8206     -0.00000
     14       8.1559     -0.00000
     15       8.2546     -0.00000
     16       9.2846      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5588      1.00000
      2      -6.6626      1.00000
      3      -5.3027      1.00000
      4      -3.4241      1.00000
      5      -1.0283      1.00000
      6       1.6025      1.00000
      7       3.5859     -0.02300
      8       4.5089     -0.00000
      9       5.1046     -0.00000
     10       5.9310     -0.00000
     11       6.9570     -0.00000
     12       7.4490     -0.00000
     13       7.8206     -0.00000
     14       8.1559     -0.00000
     15       8.2546     -0.00000
     16       9.2845      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5588      1.00000
      2      -6.6626      1.00000
      3      -5.3027      1.00000
      4      -3.4241      1.00000
      5      -1.0283      1.00000
      6       1.6025      1.00000
      7       3.5859     -0.02300
      8       4.5089     -0.00000
      9       5.1046     -0.00000
     10       5.9310     -0.00000
     11       6.9570     -0.00000
     12       7.4490     -0.00000
     13       7.8206     -0.00000
     14       8.1559     -0.00000
     15       8.2546     -0.00000
     16       9.2846      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5588      1.00000
      2      -6.6626      1.00000
      3      -5.3027      1.00000
      4      -3.4241      1.00000
      5      -1.0283      1.00000
      6       1.6025      1.00000
      7       3.5859     -0.02300
      8       4.5089     -0.00000
      9       5.1046     -0.00000
     10       5.9310     -0.00000
     11       6.9570     -0.00000
     12       7.4490     -0.00000
     13       7.8206     -0.00000
     14       8.1559     -0.00000
     15       8.2546     -0.00000
     16       9.2846      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5588      1.00000
      2      -6.6626      1.00000
      3      -5.3027      1.00000
      4      -3.4241      1.00000
      5      -1.0283      1.00000
      6       1.6025      1.00000
      7       3.5859     -0.02300
      8       4.5089     -0.00000
      9       5.1046     -0.00000
     10       5.9310     -0.00000
     11       6.9570     -0.00000
     12       7.4490     -0.00000
     13       7.8206     -0.00000
     14       8.1559     -0.00000
     15       8.2546     -0.00000
     16       9.2845      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5588      1.00000
      2      -6.6626      1.00000
      3      -5.3027      1.00000
      4      -3.4241      1.00000
      5      -1.0283      1.00000
      6       1.6025      1.00000
      7       3.5859     -0.02300
      8       4.5089     -0.00000
      9       5.1046     -0.00000
     10       5.9310     -0.00000
     11       6.9570     -0.00000
     12       7.4490     -0.00000
     13       7.8206     -0.00000
     14       8.1559     -0.00000
     15       8.2546     -0.00000
     16       9.2848      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7235      1.00000
      2      -3.8231      1.00000
      3      -2.4637      1.00000
      4      -0.9624      1.00000
      5      -0.6997      1.00000
      6      -0.0644      1.00000
      7       1.2913      1.00000
      8       2.1973      1.00000
      9       3.3229      0.27447
     10       4.4794     -0.00000
     11       5.4031     -0.00000
     12       6.2749     -0.00000
     13       7.1194     -0.00000
     14       7.7179     -0.00000
     15       8.1292     -0.00000
     16       8.5720     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7235      1.00000
      2      -3.8231      1.00000
      3      -2.4637      1.00000
      4      -0.9624      1.00000
      5      -0.6997      1.00000
      6      -0.0644      1.00000
      7       1.2913      1.00000
      8       2.1973      1.00000
      9       3.3229      0.27447
     10       4.4794     -0.00000
     11       5.4031     -0.00000
     12       6.2749     -0.00000
     13       7.1194     -0.00000
     14       7.7179     -0.00000
     15       8.1292     -0.00000
     16       8.5720     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7235      1.00000
      2      -3.8231      1.00000
      3      -2.4637      1.00000
      4      -0.9624      1.00000
      5      -0.6997      1.00000
      6      -0.0644      1.00000
      7       1.2913      1.00000
      8       2.1973      1.00000
      9       3.3229      0.27447
     10       4.4794     -0.00000
     11       5.4031     -0.00000
     12       6.2749     -0.00000
     13       7.1194     -0.00000
     14       7.7179     -0.00000
     15       8.1292     -0.00000
     16       8.5720     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7235      1.00000
      2      -3.8231      1.00000
      3      -2.4637      1.00000
      4      -0.9624      1.00000
      5      -0.6997      1.00000
      6      -0.0644      1.00000
      7       1.2913      1.00000
      8       2.1973      1.00000
      9       3.3229      0.27447
     10       4.4794     -0.00000
     11       5.4031     -0.00000
     12       6.2749     -0.00000
     13       7.1194     -0.00000
     14       7.7179     -0.00000
     15       8.1292     -0.00000
     16       8.5720     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7235      1.00000
      2      -3.8231      1.00000
      3      -2.4637      1.00000
      4      -0.9624      1.00000
      5      -0.6997      1.00000
      6      -0.0644      1.00000
      7       1.2913      1.00000
      8       2.1973      1.00000
      9       3.3229      0.27447
     10       4.4794     -0.00000
     11       5.4031     -0.00000
     12       6.2749     -0.00000
     13       7.1194     -0.00000
     14       7.7179     -0.00000
     15       8.1292     -0.00000
     16       8.5720     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7235      1.00000
      2      -3.8231      1.00000
      3      -2.4637      1.00000
      4      -0.9624      1.00000
      5      -0.6997      1.00000
      6      -0.0644      1.00000
      7       1.2913      1.00000
      8       2.1973      1.00000
      9       3.3229      0.27447
     10       4.4794     -0.00000
     11       5.4031     -0.00000
     12       6.2749     -0.00000
     13       7.1194     -0.00000
     14       7.7179     -0.00000
     15       8.1292     -0.00000
     16       8.5720     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2039      1.00000
      2      -4.3000      1.00000
      3      -2.9336      1.00000
      4      -1.0880      1.00000
      5       1.1051      1.00000
      6       2.1280      1.00000
      7       2.2946      1.00000
      8       2.9951      1.03311
      9       3.4814     -0.03077
     10       4.2428     -0.00000
     11       4.4874     -0.00000
     12       4.8473     -0.00000
     13       6.2126     -0.00000
     14       6.8485     -0.00000
     15       7.1838     -0.00000
     16       8.6538     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2039      1.00000
      2      -4.3000      1.00000
      3      -2.9336      1.00000
      4      -1.0880      1.00000
      5       1.1051      1.00000
      6       2.1280      1.00000
      7       2.2946      1.00000
      8       2.9951      1.03311
      9       3.4814     -0.03077
     10       4.2428     -0.00000
     11       4.4874     -0.00000
     12       4.8473     -0.00000
     13       6.2126     -0.00000
     14       6.8485     -0.00000
     15       7.1838     -0.00000
     16       8.6523     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2039      1.00000
      2      -4.3000      1.00000
      3      -2.9336      1.00000
      4      -1.0880      1.00000
      5       1.1051      1.00000
      6       2.1280      1.00000
      7       2.2946      1.00000
      8       2.9951      1.03312
      9       3.4814     -0.03077
     10       4.2428     -0.00000
     11       4.4874     -0.00000
     12       4.8473     -0.00000
     13       6.2126     -0.00000
     14       6.8485     -0.00000
     15       7.1838     -0.00000
     16       8.6514     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9207      1.00000
      2      -1.8973      1.00000
      3      -1.0402      1.00000
      4      -0.9997      1.00000
      5       0.0909      1.00000
      6       0.4611      1.00000
      7       1.7447      1.00000
      8       1.9087      1.00000
      9       2.5463      1.00000
     10       2.5865      1.00001
     11       4.2046     -0.00000
     12       5.0293     -0.00000
     13       5.2295     -0.00000
     14       6.1484     -0.00000
     15       7.0457     -0.00000
     16       7.3313     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9207      1.00000
      2      -1.8973      1.00000
      3      -1.0402      1.00000
      4      -0.9997      1.00000
      5       0.0909      1.00000
      6       0.4611      1.00000
      7       1.7447      1.00000
      8       1.9087      1.00000
      9       2.5463      1.00000
     10       2.5865      1.00001
     11       4.2046     -0.00000
     12       5.0293     -0.00000
     13       5.2295     -0.00000
     14       6.1484     -0.00000
     15       7.0457     -0.00000
     16       7.3313     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9207      1.00000
      2      -1.8973      1.00000
      3      -1.0402      1.00000
      4      -0.9997      1.00000
      5       0.0909      1.00000
      6       0.4611      1.00000
      7       1.7447      1.00000
      8       1.9087      1.00000
      9       2.5463      1.00000
     10       2.5865      1.00001
     11       4.2046     -0.00000
     12       5.0293     -0.00000
     13       5.2295     -0.00000
     14       6.1484     -0.00000
     15       7.0457     -0.00000
     16       7.3313     -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
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.768  23.497   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.009  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.272 -61.573   0.000  -0.150  -0.000  -0.000  -0.012   0.000
-61.573  32.890  -0.000   0.071   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.073   0.000  -0.000  -0.322  -0.000   0.000
 -0.150   0.071   0.000   1.767  -0.000  -0.000  -0.271   0.000
 -0.000   0.000  -0.000  -0.000   2.073   0.000   0.000  -0.322
 -0.000   0.000  -0.322  -0.000   0.000   0.050   0.000  -0.000
 -0.012   0.008  -0.000  -0.271   0.000   0.000   0.041  -0.000
  0.000  -0.000   0.000   0.000  -0.322  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.048   0.025   0.000   0.003  -0.000  -0.000  -0.000   0.000
  0.025  -0.013  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.003  -0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time     57.6436: real time     57.8511
    FORNL :  cpu time      0.2278: real time      0.2295
    FORCOR:  cpu time      1.2534: real time      1.2566
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.165E-05 0.672E-06 0.181E+03   0.505E-13 0.259E-13 -.180E+03   -.183E-05 -.842E-06 -.118E+01
   -.565E-06 0.178E-05 0.901E+02   0.166E-15 0.391E-14 -.899E+02   0.707E-06 -.159E-05 -.246E-01
   0.507E-05 0.783E-05 -.639E+00   -.139E-12 -.836E-13 0.680E+00   -.561E-05 -.837E-05 -.418E-01
   0.124E-04 0.943E-05 -.919E+02   0.133E-12 0.798E-13 0.915E+02   -.141E-04 -.120E-04 0.390E+00
   0.241E-05 0.538E-05 -.179E+03   -.405E-13 -.225E-13 0.178E+03   -.290E-05 -.520E-05 0.866E+00
 -----------------------------------------------------------------------------------------------
   0.231E-04 0.270E-04 -.519E-02   0.439E-14 0.346E-14 0.000E+00   -.237E-04 -.280E-04 0.102E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.158359
      0.00000      0.00000      2.33311         0.000000      0.000001      0.145371
      1.42873      0.82488      4.67894        -0.000000     -0.000000     -0.001202
      2.85746      1.64976      7.01815        -0.000000     -0.000002      0.002680
      0.00000      0.00000      9.42042        -0.000000      0.000001      0.011510
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.005185


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82686534 eV

  energy  without entropy=      -13.82455423  energy(sigma->0) =      -13.82609497
 
 d Force = 0.9456747E-04[ 0.757E-04, 0.113E-03]  d Energy = 0.7805424E-04 0.165E-04
 d Force = 0.1488384E+01[ 0.149E+01, 0.149E+01]  d Ewald  = 0.1488384E+01-0.169E-07


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


    POTLOK:  cpu time      1.2581: real time      1.2613


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.681E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.6568
 eigenvalue spectrum of G is 15.6568


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


    WAVPRE:  cpu time      0.7469: real time      0.8664
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0323: real time      0.0325
    POTLOK:  cpu time      1.2559: real time      1.2590
    EDDIAG:  cpu time     78.4605: real time     78.7644
    CHARGE:  cpu time      0.0981: real time      0.0986
 writing wavefunctions
     LOOP+:  cpu time    856.2290: real time    859.8631


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


    POTLOK:  cpu time      0.4588: real time      0.4603
    SETDIJ:  cpu time      0.7991: real time      0.8009
    TRIAL :  cpu time     78.2965: real time     78.5955
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0981: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.6570: real time     80.0224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2670829E-02  (-0.1833354E-02)
 number of electron      15.0000000 magnetization      -0.0056265
 augmentation part       -0.0006883 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -685.15293801
  -exchange      EXHF   =        33.19074713
  -V(xc)+E(xc)   XCENC  =       -83.57223835
  PAW double counting   =     99834.18925728   -99733.22390318
  entropy T*S    EENTRO =        -0.00268571
  eigenvalues    EBANDS =       -34.46790700
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82418618 eV

  energy without entropy =      -13.82150047  energy(sigma->0) =      -13.82329094
  exchange ACFDT corr.  =        -0.00928674  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7957: real time      0.7974
    TRIAL :  cpu time     78.6394: real time     78.9402
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.9935: real time     80.2981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9637083E-03  (-0.1178613E-02)
 number of electron      15.0000000 magnetization      -0.0056512
 augmentation part       -0.0006890 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.64869077
  -exchange      EXHF   =        33.18824905
  -V(xc)+E(xc)   XCENC  =       -83.57311718
  PAW double counting   =     99818.45385927   -99717.48848227
  entropy T*S    EENTRO =        -0.00270097
  eigenvalues    EBANDS =       -34.96970538
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82514989 eV

  energy without entropy =      -13.82244891  energy(sigma->0) =      -13.82424956
  exchange ACFDT corr.  =        -0.00992430  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time     78.3751: real time     78.6737
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.7316: real time     80.0338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8628673E-03  (-0.6647419E-03)
 number of electron      15.0000000 magnetization      -0.0056829
 augmentation part       -0.0006900 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.37943869
  -exchange      EXHF   =        33.18628432
  -V(xc)+E(xc)   XCENC  =       -83.57381646
  PAW double counting   =     99808.00676007   -99707.04136994
  entropy T*S    EENTRO =        -0.00268038
  eigenvalues    EBANDS =       -35.23715418
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82601275 eV

  energy without entropy =      -13.82333237  energy(sigma->0) =      -13.82511929
  exchange ACFDT corr.  =        -0.00939366  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time     78.4634: real time     78.7610
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.8194: real time     80.1207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4383150E-03  (-0.4300628E-03)
 number of electron      15.0000000 magnetization      -0.0057177
 augmentation part       -0.0006920 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.48142084
  -exchange      EXHF   =        33.18575189
  -V(xc)+E(xc)   XCENC  =       -83.57400226
  PAW double counting   =     99808.10789772   -99707.14256111
  entropy T*S    EENTRO =        -0.00267069
  eigenvalues    EBANDS =       -35.13485919
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82645107 eV

  energy without entropy =      -13.82378038  energy(sigma->0) =      -13.82556084
  exchange ACFDT corr.  =        -0.00940066  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7985: real time      0.8003
    TRIAL :  cpu time     78.5561: real time     78.8559
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.9136: real time     80.2171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2636352E-03  (-0.1431567E-03)
 number of electron      15.0000000 magnetization      -0.0057537
 augmentation part       -0.0006921 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.63457330
  -exchange      EXHF   =        33.18595317
  -V(xc)+E(xc)   XCENC  =       -83.57393029
  PAW double counting   =     99814.31374948   -99713.34847738
  entropy T*S    EENTRO =        -0.00268028
  eigenvalues    EBANDS =       -34.98218879
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82671470 eV

  energy without entropy =      -13.82403442  energy(sigma->0) =      -13.82582128
  exchange ACFDT corr.  =        -0.00939225  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7989: real time      0.8006
    TRIAL :  cpu time     78.6770: real time     78.9819
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0980: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     80.0345: real time     80.3431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077007E-03  (-0.1048601E-03)
 number of electron      15.0000000 magnetization      -0.0057900
 augmentation part       -0.0006891 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.63939188
  -exchange      EXHF   =        33.18615302
  -V(xc)+E(xc)   XCENC  =       -83.57386784
  PAW double counting   =     99825.30303364   -99724.33791887
  entropy T*S    EENTRO =        -0.00269532
  eigenvalues    EBANDS =       -34.97757330
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82682240 eV

  energy without entropy =      -13.82412709  energy(sigma->0) =      -13.82592396
  exchange ACFDT corr.  =        -0.00939917  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7978: real time      0.7996
    TRIAL :  cpu time     78.2973: real time     78.5980
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.6535: real time     79.9579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5985773E-04  (-0.4563466E-04)
 number of electron      15.0000000 magnetization      -0.0058267
 augmentation part       -0.0006829 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.57644999
  -exchange      EXHF   =        33.18622509
  -V(xc)+E(xc)   XCENC  =       -83.57384921
  PAW double counting   =     99838.01156256   -99737.04642270
  entropy T*S    EENTRO =        -0.00270414
  eigenvalues    EBANDS =       -35.04067579
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82688226 eV

  energy without entropy =      -13.82417812  energy(sigma->0) =      -13.82598088
  exchange ACFDT corr.  =        -0.00942118  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time     78.4775: real time     78.7770
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0986: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     79.8317: real time     80.1348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3556489E-04  (-0.3014822E-04)
 number of electron      15.0000000 magnetization      -0.0058636
 augmentation part       -0.0006748 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.56430580
  -exchange      EXHF   =        33.18630021
  -V(xc)+E(xc)   XCENC  =       -83.57382000
  PAW double counting   =     99851.46393863   -99750.49879127
  entropy T*S    EENTRO =        -0.00270517
  eigenvalues    EBANDS =       -35.05295854
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82691783 eV

  energy without entropy =      -13.82421265  energy(sigma->0) =      -13.82601610
  exchange ACFDT corr.  =        -0.00944202  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7977: real time      0.7994
    TRIAL :  cpu time     78.5154: real time     78.8210
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.8717: real time     80.1810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139427E-04  (-0.2093065E-04)
 number of electron      15.0000000 magnetization      -0.0059006
 augmentation part       -0.0006663 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.59746065
  -exchange      EXHF   =        33.18636522
  -V(xc)+E(xc)   XCENC  =       -83.57379143
  PAW double counting   =     99864.77816803   -99763.81300046
  entropy T*S    EENTRO =        -0.00270554
  eigenvalues    EBANDS =       -35.01993786
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82693922 eV

  energy without entropy =      -13.82423368  energy(sigma->0) =      -13.82603737
  exchange ACFDT corr.  =        -0.00944672  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7995: real time      0.8013
    TRIAL :  cpu time     78.4895: real time     78.7914
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0985: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     79.8476: real time     80.1532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1488945E-04  (-0.9141421E-05)
 number of electron      15.0000000 magnetization      -0.0059374
 augmentation part       -0.0006586 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.61464900
  -exchange      EXHF   =        33.18634032
  -V(xc)+E(xc)   XCENC  =       -83.57379749
  PAW double counting   =     99877.13370287   -99776.16852470
  entropy T*S    EENTRO =        -0.00271007
  eigenvalues    EBANDS =       -35.00274366
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82695411 eV

  energy without entropy =      -13.82424404  energy(sigma->0) =      -13.82605075
  exchange ACFDT corr.  =        -0.00945026  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      0.7980: real time      0.7998
    TRIAL :  cpu time     78.5663: real time     78.8684
    CORREC:  cpu time      0.0021: real time      0.0022
    EDDIAG:  cpu time     78.2212: real time     78.5220
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time    158.1443: real time    158.7509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7290019E-05  (-0.6103043E-05)
 number of electron      15.0000000 magnetization      -0.0059745
 augmentation part       -0.0006520 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.63403885
  -Hartree energ DENC   =      -684.60000464
  -exchange      EXHF   =        33.18615172
  -V(xc)+E(xc)   XCENC  =       -83.57383131
  PAW double counting   =     99887.45540703   -99786.49021075
  entropy T*S    EENTRO =        -0.00271571
  eigenvalues    EBANDS =       -35.01727394
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82696140 eV

  energy without entropy =      -13.82424569  energy(sigma->0) =      -13.82605616
  exchange ACFDT corr.  =        -0.00945809  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0492


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8926       2 -69.7689       3 -69.8521       4 -69.7826       5 -69.9355
 
 
 
 E-fermi :   3.2667     XC(G=0):  -5.1310     alpha+bet : -8.9779

 Fermi energy:         3.2666637985

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8336      1.00000
      2      -9.9588      1.00000
      3      -8.6192      1.00000
      4      -6.7527      1.00000
      5      -4.3890      1.00000
      6      -1.6118      1.00000
      7       1.5255      1.00000
      8       4.5715     -0.00000
      9       5.4084     -0.00000
     10       7.9179     -0.00000
     11       7.9586     -0.00000
     12      11.8865      0.00000
     13      12.1521      0.00000
     14      16.1206      0.00000
     15      16.1252      0.00000
     16      16.1277      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3639      1.00000
      2      -9.4879      1.00000
      3      -8.1456      1.00000
      4      -6.2757      1.00000
      5      -3.9036      1.00000
      6      -1.1394      1.00000
      7       2.0030      1.00000
      8       4.9798     -0.00000
      9       5.7998     -0.00000
     10       8.2875     -0.00000
     11       8.3250     -0.00000
     12      11.4020      0.00000
     13      11.8514      0.00000
     14      12.2876      0.00000
     15      12.6601      0.00000
     16      13.1922      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3639      1.00000
      2      -9.4879      1.00000
      3      -8.1456      1.00000
      4      -6.2757      1.00000
      5      -3.9036      1.00000
      6      -1.1394      1.00000
      7       2.0030      1.00000
      8       4.9798     -0.00000
      9       5.7998     -0.00000
     10       8.2875     -0.00000
     11       8.3250     -0.00000
     12      11.4020      0.00000
     13      11.8514      0.00000
     14      12.2876      0.00000
     15      12.6601      0.00000
     16      13.1922      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3639      1.00000
      2      -9.4879      1.00000
      3      -8.1456      1.00000
      4      -6.2757      1.00000
      5      -3.9036      1.00000
      6      -1.1394      1.00000
      7       2.0030      1.00000
      8       4.9798     -0.00000
      9       5.7998     -0.00000
     10       8.2875     -0.00000
     11       8.3250     -0.00000
     12      11.4020      0.00000
     13      11.8514      0.00000
     14      12.2876      0.00000
     15      12.6601      0.00000
     16      13.1922      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9538      1.00000
      2      -8.0739      1.00000
      3      -6.7229      1.00000
      4      -4.8439      1.00000
      5      -2.4542      1.00000
      6       0.2662      1.00000
      7       3.3392      0.20831
      8       5.6728     -0.00000
      9       6.5447     -0.00000
     10       6.8949     -0.00000
     11       7.0533     -0.00000
     12       8.0775     -0.00000
     13       9.3996      0.00000
     14       9.5718      0.00000
     15       9.7966      0.00000
     16      11.5593      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9538      1.00000
      2      -8.0739      1.00000
      3      -6.7229      1.00000
      4      -4.8439      1.00000
      5      -2.4542      1.00000
      6       0.2662      1.00000
      7       3.3392      0.20831
      8       5.6728     -0.00000
      9       6.5447     -0.00000
     10       6.8949     -0.00000
     11       7.0533     -0.00000
     12       8.0775     -0.00000
     13       9.3996      0.00000
     14       9.5718      0.00000
     15       9.7966      0.00000
     16      11.5579      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9538      1.00000
      2      -8.0739      1.00000
      3      -6.7229      1.00000
      4      -4.8439      1.00000
      5      -2.4542      1.00000
      6       0.2662      1.00000
      7       3.3392      0.20831
      8       5.6728     -0.00000
      9       6.5447     -0.00000
     10       6.8949     -0.00000
     11       7.0533     -0.00000
     12       8.0775     -0.00000
     13       9.3996      0.00000
     14       9.5718      0.00000
     15       9.7966      0.00000
     16      11.5571      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5957      1.00000
      2      -5.7095      1.00000
      3      -4.3459      1.00000
      4      -2.4696      1.00000
      5      -0.1782      1.00000
      6       0.9293      1.00000
      7       1.8677      1.00000
      8       2.8325      1.00447
      9       3.3994      0.05292
     10       5.0916     -0.00000
     11       5.7387     -0.00000
     12       7.2761     -0.00000
     13       8.2925     -0.00000
     14       8.9425      0.00000
     15       9.5752      0.00000
     16      10.6587      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5957      1.00000
      2      -5.7095      1.00000
      3      -4.3459      1.00000
      4      -2.4696      1.00000
      5      -0.1782      1.00000
      6       0.9293      1.00000
      7       1.8677      1.00000
      8       2.8325      1.00447
      9       3.3994      0.05292
     10       5.0916     -0.00000
     11       5.7387     -0.00000
     12       7.2761     -0.00000
     13       8.2925     -0.00000
     14       8.9425      0.00000
     15       9.5752      0.00000
     16      10.6588      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5957      1.00000
      2      -5.7095      1.00000
      3      -4.3459      1.00000
      4      -2.4696      1.00000
      5      -0.1782      1.00000
      6       0.9293      1.00000
      7       1.8677      1.00000
      8       2.8325      1.00447
      9       3.3994      0.05292
     10       5.0916     -0.00000
     11       5.7387     -0.00000
     12       7.2761     -0.00000
     13       8.2925     -0.00000
     14       8.9425      0.00000
     15       9.5752      0.00000
     16      10.6587      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2641      1.00000
      3      -2.4094      1.00000
      4      -2.3961      1.00000
      5      -1.2739      1.00000
      6      -0.8885      1.00000
      7       0.6658      1.00000
      8       1.3996      1.00000
      9       3.3407      0.20769
     10       3.4899     -0.03347
     11       5.6653     -0.00000
     12       6.0020     -0.00000
     13       8.3321     -0.00000
     14       8.8114      0.00000
     15      10.2758      0.00000
     16      10.5156      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2641      1.00000
      3      -2.4094      1.00000
      4      -2.3961      1.00000
      5      -1.2739      1.00000
      6      -0.8885      1.00000
      7       0.6658      1.00000
      8       1.3996      1.00000
      9       3.3407      0.20769
     10       3.4899     -0.03347
     11       5.6653     -0.00000
     12       6.0020     -0.00000
     13       8.3321     -0.00000
     14       8.8114      0.00000
     15      10.2758      0.00000
     16      10.5156      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2641      1.00000
      3      -2.4094      1.00000
      4      -2.3961      1.00000
      5      -1.2739      1.00000
      6      -0.8885      1.00000
      7       0.6658      1.00000
      8       1.3996      1.00000
      9       3.3407      0.20768
     10       3.4899     -0.03347
     11       5.6653     -0.00000
     12       6.0020     -0.00000
     13       8.3321     -0.00000
     14       8.8114      0.00000
     15      10.2758      0.00000
     16      10.5156      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4243      1.00000
      2      -8.5457      1.00000
      3      -7.1977      1.00000
      4      -5.3215      1.00000
      5      -2.9358      1.00000
      6      -0.1978      1.00000
      7       2.9233      1.01824
      8       5.7451     -0.00000
      9       6.5647     -0.00000
     10       8.5810     -0.00000
     11       8.7120     -0.00000
     12       9.3435      0.00000
     13       9.4693      0.00000
     14       9.7306      0.00000
     15       9.9247      0.00000
     16      10.6339      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4243      1.00000
      2      -8.5457      1.00000
      3      -7.1977      1.00000
      4      -5.3215      1.00000
      5      -2.9358      1.00000
      6      -0.1978      1.00000
      7       2.9233      1.01824
      8       5.7451     -0.00000
      9       6.5647     -0.00000
     10       8.5810     -0.00000
     11       8.7120     -0.00000
     12       9.3435      0.00000
     13       9.4693      0.00000
     14       9.7306      0.00000
     15       9.9247      0.00000
     16      10.6340      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4243      1.00000
      2      -8.5457      1.00000
      3      -7.1977      1.00000
      4      -5.3215      1.00000
      5      -2.9358      1.00000
      6      -0.1978      1.00000
      7       2.9233      1.01824
      8       5.7451     -0.00000
      9       6.5647     -0.00000
     10       8.5810     -0.00000
     11       8.7120     -0.00000
     12       9.3435      0.00000
     13       9.4693      0.00000
     14       9.7306      0.00000
     15       9.9247      0.00000
     16      10.6339      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.6577      1.00000
      3      -5.2983      1.00000
      4      -3.4162      1.00000
      5      -1.0326      1.00000
      6       1.6037      1.00000
      7       3.5972     -0.02067
      8       4.5109     -0.00000
      9       5.1007     -0.00000
     10       5.9364     -0.00000
     11       6.9640     -0.00000
     12       7.4569     -0.00000
     13       7.8222     -0.00000
     14       8.1575     -0.00000
     15       8.2554     -0.00000
     16       9.2861      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.6577      1.00000
      3      -5.2983      1.00000
      4      -3.4162      1.00000
      5      -1.0326      1.00000
      6       1.6037      1.00000
      7       3.5972     -0.02067
      8       4.5109     -0.00000
      9       5.1007     -0.00000
     10       5.9364     -0.00000
     11       6.9640     -0.00000
     12       7.4569     -0.00000
     13       7.8222     -0.00000
     14       8.1575     -0.00000
     15       8.2554     -0.00000
     16       9.2861      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.6577      1.00000
      3      -5.2983      1.00000
      4      -3.4162      1.00000
      5      -1.0326      1.00000
      6       1.6037      1.00000
      7       3.5972     -0.02067
      8       4.5109     -0.00000
      9       5.1007     -0.00000
     10       5.9364     -0.00000
     11       6.9640     -0.00000
     12       7.4569     -0.00000
     13       7.8222     -0.00000
     14       8.1575     -0.00000
     15       8.2554     -0.00000
     16       9.2861      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.6577      1.00000
      3      -5.2983      1.00000
      4      -3.4162      1.00000
      5      -1.0326      1.00000
      6       1.6037      1.00000
      7       3.5972     -0.02067
      8       4.5109     -0.00000
      9       5.1007     -0.00000
     10       5.9364     -0.00000
     11       6.9640     -0.00000
     12       7.4569     -0.00000
     13       7.8222     -0.00000
     14       8.1575     -0.00000
     15       8.2554     -0.00000
     16       9.3414      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.6577      1.00000
      3      -5.2983      1.00000
      4      -3.4162      1.00000
      5      -1.0326      1.00000
      6       1.6037      1.00000
      7       3.5972     -0.02067
      8       4.5109     -0.00000
      9       5.1007     -0.00000
     10       5.9364     -0.00000
     11       6.9640     -0.00000
     12       7.4569     -0.00000
     13       7.8222     -0.00000
     14       8.1575     -0.00000
     15       8.2554     -0.00000
     16       9.2861      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5424      1.00000
      2      -6.6577      1.00000
      3      -5.2983      1.00000
      4      -3.4162      1.00000
      5      -1.0326      1.00000
      6       1.6037      1.00000
      7       3.5972     -0.02067
      8       4.5109     -0.00000
      9       5.1007     -0.00000
     10       5.9364     -0.00000
     11       6.9640     -0.00000
     12       7.4569     -0.00000
     13       7.8222     -0.00000
     14       8.1575     -0.00000
     15       8.2554     -0.00000
     16       9.2861      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7069      1.00000
      2      -3.8178      1.00000
      3      -2.4586      1.00000
      4      -0.9467      1.00000
      5      -0.6892      1.00000
      6      -0.0597      1.00000
      7       1.2941      1.00000
      8       2.1963      1.00000
      9       3.3334      0.23482
     10       4.4815     -0.00000
     11       5.4039     -0.00000
     12       6.2841     -0.00000
     13       7.1201     -0.00000
     14       7.7136     -0.00000
     15       8.1276     -0.00000
     16       8.5760     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7069      1.00000
      2      -3.8178      1.00000
      3      -2.4586      1.00000
      4      -0.9467      1.00000
      5      -0.6892      1.00000
      6      -0.0597      1.00000
      7       1.2941      1.00000
      8       2.1963      1.00000
      9       3.3334      0.23482
     10       4.4815     -0.00000
     11       5.4039     -0.00000
     12       6.2841     -0.00000
     13       7.1201     -0.00000
     14       7.7136     -0.00000
     15       8.1276     -0.00000
     16       8.5760     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7069      1.00000
      2      -3.8178      1.00000
      3      -2.4586      1.00000
      4      -0.9467      1.00000
      5      -0.6892      1.00000
      6      -0.0597      1.00000
      7       1.2941      1.00000
      8       2.1963      1.00000
      9       3.3334      0.23481
     10       4.4815     -0.00000
     11       5.4039     -0.00000
     12       6.2841     -0.00000
     13       7.1201     -0.00000
     14       7.7136     -0.00000
     15       8.1276     -0.00000
     16       8.5760     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7069      1.00000
      2      -3.8178      1.00000
      3      -2.4586      1.00000
      4      -0.9467      1.00000
      5      -0.6892      1.00000
      6      -0.0597      1.00000
      7       1.2941      1.00000
      8       2.1963      1.00000
      9       3.3334      0.23482
     10       4.4815     -0.00000
     11       5.4039     -0.00000
     12       6.2841     -0.00000
     13       7.1201     -0.00000
     14       7.7136     -0.00000
     15       8.1276     -0.00000
     16       8.5760     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7069      1.00000
      2      -3.8178      1.00000
      3      -2.4586      1.00000
      4      -0.9467      1.00000
      5      -0.6892      1.00000
      6      -0.0597      1.00000
      7       1.2941      1.00000
      8       2.1963      1.00000
      9       3.3334      0.23482
     10       4.4815     -0.00000
     11       5.4039     -0.00000
     12       6.2841     -0.00000
     13       7.1201     -0.00000
     14       7.7136     -0.00000
     15       8.1276     -0.00000
     16       8.5760     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7069      1.00000
      2      -3.8178      1.00000
      3      -2.4586      1.00000
      4      -0.9467      1.00000
      5      -0.6892      1.00000
      6      -0.0597      1.00000
      7       1.2941      1.00000
      8       2.1963      1.00000
      9       3.3334      0.23482
     10       4.4815     -0.00000
     11       5.4039     -0.00000
     12       6.2841     -0.00000
     13       7.1201     -0.00000
     14       7.7136     -0.00000
     15       8.1276     -0.00000
     16       8.5760     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1874      1.00000
      2      -4.2948      1.00000
      3      -2.9288      1.00000
      4      -1.0790      1.00000
      5       1.1041      1.00000
      6       2.1434      1.00000
      7       2.3084      1.00000
      8       3.0009      1.03407
      9       3.4835     -0.03196
     10       4.2447     -0.00000
     11       4.4928     -0.00000
     12       4.8520     -0.00000
     13       6.2200     -0.00000
     14       6.8551     -0.00000
     15       7.1755     -0.00000
     16       8.6519     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1874      1.00000
      2      -4.2948      1.00000
      3      -2.9288      1.00000
      4      -1.0790      1.00000
      5       1.1041      1.00000
      6       2.1434      1.00000
      7       2.3084      1.00000
      8       3.0009      1.03407
      9       3.4835     -0.03196
     10       4.2447     -0.00000
     11       4.4928     -0.00000
     12       4.8520     -0.00000
     13       6.2200     -0.00000
     14       6.8551     -0.00000
     15       7.1755     -0.00000
     16       8.6649     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1874      1.00000
      2      -4.2948      1.00000
      3      -2.9288      1.00000
      4      -1.0790      1.00000
      5       1.1041      1.00000
      6       2.1434      1.00000
      7       2.3084      1.00000
      8       3.0009      1.03407
      9       3.4835     -0.03196
     10       4.2447     -0.00000
     11       4.4928     -0.00000
     12       4.8520     -0.00000
     13       6.2200     -0.00000
     14       6.8551     -0.00000
     15       7.1755     -0.00000
     16       8.6519     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9039      1.00000
      2      -1.8809      1.00000
      3      -1.0337      1.00000
      4      -0.9953      1.00000
      5       0.0964      1.00000
      6       0.4662      1.00000
      7       1.7604      1.00000
      8       1.9175      1.00000
      9       2.5560      1.00000
     10       2.5894      1.00001
     11       4.2065     -0.00000
     12       5.0273     -0.00000
     13       5.2268     -0.00000
     14       6.1565     -0.00000
     15       7.0480     -0.00000
     16       7.3314     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9039      1.00000
      2      -1.8809      1.00000
      3      -1.0337      1.00000
      4      -0.9953      1.00000
      5       0.0964      1.00000
      6       0.4662      1.00000
      7       1.7604      1.00000
      8       1.9175      1.00000
      9       2.5560      1.00000
     10       2.5894      1.00001
     11       4.2065     -0.00000
     12       5.0273     -0.00000
     13       5.2268     -0.00000
     14       6.1565     -0.00000
     15       7.0480     -0.00000
     16       7.3314     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9039      1.00000
      2      -1.8809      1.00000
      3      -1.0337      1.00000
      4      -0.9953      1.00000
      5       0.0964      1.00000
      6       0.4662      1.00000
      7       1.7604      1.00000
      8       1.9175      1.00000
      9       2.5560      1.00000
     10       2.5894      1.00001
     11       4.2065     -0.00000
     12       5.0273     -0.00000
     13       5.2268     -0.00000
     14       6.1565     -0.00000
     15       7.0480     -0.00000
     16       7.3314     -0.00000
 Fermi energy:         3.2666637985

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8358      1.00000
      2      -9.9609      1.00000
      3      -8.6215      1.00000
      4      -6.7565      1.00000
      5      -4.3916      1.00000
      6      -1.6140      1.00000
      7       1.5223      1.00000
      8       4.5700     -0.00000
      9       5.4080     -0.00000
     10       7.9172     -0.00000
     11       7.9574     -0.00000
     12      11.8856      0.00000
     13      12.1510      0.00000
     14      16.1190      0.00000
     15      16.1247      0.00000
     16      16.1309      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3661      1.00000
      2      -9.4901      1.00000
      3      -8.1479      1.00000
      4      -6.2796      1.00000
      5      -3.9063      1.00000
      6      -1.1417      1.00000
      7       1.9998      1.00000
      8       4.9783     -0.00000
      9       5.7994     -0.00000
     10       8.2867     -0.00000
     11       8.3239     -0.00000
     12      11.4005      0.00000
     13      11.8501      0.00000
     14      12.2867      0.00000
     15      12.6586      0.00000
     16      13.1909      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3661      1.00000
      2      -9.4901      1.00000
      3      -8.1479      1.00000
      4      -6.2796      1.00000
      5      -3.9063      1.00000
      6      -1.1417      1.00000
      7       1.9998      1.00000
      8       4.9783     -0.00000
      9       5.7994     -0.00000
     10       8.2867     -0.00000
     11       8.3239     -0.00000
     12      11.4005      0.00000
     13      11.8501      0.00000
     14      12.2867      0.00000
     15      12.6586      0.00000
     16      13.1908      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3661      1.00000
      2      -9.4901      1.00000
      3      -8.1479      1.00000
      4      -6.2796      1.00000
      5      -3.9063      1.00000
      6      -1.1417      1.00000
      7       1.9998      1.00000
      8       4.9783     -0.00000
      9       5.7994     -0.00000
     10       8.2867     -0.00000
     11       8.3239     -0.00000
     12      11.4005      0.00000
     13      11.8501      0.00000
     14      12.2867      0.00000
     15      12.6586      0.00000
     16      13.1907      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9561      1.00000
      2      -8.0762      1.00000
      3      -6.7253      1.00000
      4      -4.8480      1.00000
      5      -2.4571      1.00000
      6       0.2639      1.00000
      7       3.3360      0.21816
      8       5.6711     -0.00000
      9       6.5431     -0.00000
     10       6.8930     -0.00000
     11       7.0528     -0.00000
     12       8.0753     -0.00000
     13       9.3981      0.00000
     14       9.5699      0.00000
     15       9.7941      0.00000
     16      11.5568      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9561      1.00000
      2      -8.0762      1.00000
      3      -6.7253      1.00000
      4      -4.8480      1.00000
      5      -2.4571      1.00000
      6       0.2639      1.00000
      7       3.3360      0.21816
      8       5.6711     -0.00000
      9       6.5431     -0.00000
     10       6.8930     -0.00000
     11       7.0528     -0.00000
     12       8.0753     -0.00000
     13       9.3981      0.00000
     14       9.5699      0.00000
     15       9.7941      0.00000
     16      11.5547      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9561      1.00000
      2      -8.0762      1.00000
      3      -6.7253      1.00000
      4      -4.8480      1.00000
      5      -2.4571      1.00000
      6       0.2639      1.00000
      7       3.3360      0.21816
      8       5.6711     -0.00000
      9       6.5431     -0.00000
     10       6.8930     -0.00000
     11       7.0528     -0.00000
     12       8.0753     -0.00000
     13       9.3981      0.00000
     14       9.5699      0.00000
     15       9.7941      0.00000
     16      11.6886      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5980      1.00000
      2      -5.7118      1.00000
      3      -4.3486      1.00000
      4      -2.4743      1.00000
      5      -0.1813      1.00000
      6       0.9272      1.00000
      7       1.8657      1.00000
      8       2.8302      1.00429
      9       3.3960      0.05944
     10       5.0863     -0.00000
     11       5.7358     -0.00000
     12       7.2731     -0.00000
     13       8.2909     -0.00000
     14       8.9422      0.00000
     15       9.5732      0.00000
     16      10.6571      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5980      1.00000
      2      -5.7118      1.00000
      3      -4.3486      1.00000
      4      -2.4743      1.00000
      5      -0.1813      1.00000
      6       0.9272      1.00000
      7       1.8657      1.00000
      8       2.8302      1.00429
      9       3.3960      0.05944
     10       5.0863     -0.00000
     11       5.7358     -0.00000
     12       7.2731     -0.00000
     13       8.2909     -0.00000
     14       8.9422      0.00000
     15       9.5732      0.00000
     16      10.6573      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5980      1.00000
      2      -5.7118      1.00000
      3      -4.3486      1.00000
      4      -2.4743      1.00000
      5      -0.1813      1.00000
      6       0.9272      1.00000
      7       1.8657      1.00000
      8       2.8302      1.00429
      9       3.3960      0.05944
     10       5.0863     -0.00000
     11       5.7358     -0.00000
     12       7.2731     -0.00000
     13       8.2909     -0.00000
     14       8.9422      0.00000
     15       9.5732      0.00000
     16      10.6571      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2923      1.00000
      2      -3.2663      1.00000
      3      -2.4121      1.00000
      4      -2.3983      1.00000
      5      -1.2770      1.00000
      6      -0.8913      1.00000
      7       0.6616      1.00000
      8       1.3932      1.00000
      9       3.3354      0.22522
     10       3.4879     -0.03306
     11       5.6620     -0.00000
     12       6.0003     -0.00000
     13       8.3292     -0.00000
     14       8.8095      0.00000
     15      10.2743      0.00000
     16      10.5139      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2923      1.00000
      2      -3.2663      1.00000
      3      -2.4121      1.00000
      4      -2.3983      1.00000
      5      -1.2770      1.00000
      6      -0.8913      1.00000
      7       0.6616      1.00000
      8       1.3932      1.00000
      9       3.3354      0.22522
     10       3.4879     -0.03306
     11       5.6620     -0.00000
     12       6.0003     -0.00000
     13       8.3292     -0.00000
     14       8.8095      0.00000
     15      10.2743      0.00000
     16      10.5139      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2923      1.00000
      2      -3.2663      1.00000
      3      -2.4121      1.00000
      4      -2.3983      1.00000
      5      -1.2770      1.00000
      6      -0.8913      1.00000
      7       0.6616      1.00000
      8       1.3932      1.00000
      9       3.3354      0.22522
     10       3.4879     -0.03306
     11       5.6620     -0.00000
     12       6.0003     -0.00000
     13       8.3292     -0.00000
     14       8.8095      0.00000
     15      10.2743      0.00000
     16      10.5139      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4266      1.00000
      2      -8.5479      1.00000
      3      -7.2001      1.00000
      4      -5.3256      1.00000
      5      -2.9386      1.00000
      6      -0.2001      1.00000
      7       2.9201      1.01760
      8       5.7435     -0.00000
      9       6.5644     -0.00000
     10       8.5795     -0.00000
     11       8.7111     -0.00000
     12       9.3420      0.00000
     13       9.4675      0.00000
     14       9.7290      0.00000
     15       9.9234      0.00000
     16      10.6320      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4266      1.00000
      2      -8.5479      1.00000
      3      -7.2001      1.00000
      4      -5.3256      1.00000
      5      -2.9386      1.00000
      6      -0.2001      1.00000
      7       2.9201      1.01760
      8       5.7435     -0.00000
      9       6.5644     -0.00000
     10       8.5795     -0.00000
     11       8.7111     -0.00000
     12       9.3420      0.00000
     13       9.4675      0.00000
     14       9.7290      0.00000
     15       9.9234      0.00000
     16      10.6322      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4266      1.00000
      2      -8.5479      1.00000
      3      -7.2001      1.00000
      4      -5.3256      1.00000
      5      -2.9386      1.00000
      6      -0.2001      1.00000
      7       2.9201      1.01760
      8       5.7435     -0.00000
      9       6.5644     -0.00000
     10       8.5795     -0.00000
     11       8.7111     -0.00000
     12       9.3420      0.00000
     13       9.4675      0.00000
     14       9.7290      0.00000
     15       9.9234      0.00000
     16      10.6321      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5447      1.00000
      2      -6.6600      1.00000
      3      -5.3008      1.00000
      4      -3.4206      1.00000
      5      -1.0356      1.00000
      6       1.6015      1.00000
      7       3.5951     -0.02111
      8       4.5088     -0.00000
      9       5.0979     -0.00000
     10       5.9339     -0.00000
     11       6.9623     -0.00000
     12       7.4529     -0.00000
     13       7.8204     -0.00000
     14       8.1563     -0.00000
     15       8.2542     -0.00000
     16       9.2842      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5447      1.00000
      2      -6.6600      1.00000
      3      -5.3008      1.00000
      4      -3.4206      1.00000
      5      -1.0356      1.00000
      6       1.6015      1.00000
      7       3.5951     -0.02111
      8       4.5088     -0.00000
      9       5.0979     -0.00000
     10       5.9339     -0.00000
     11       6.9623     -0.00000
     12       7.4529     -0.00000
     13       7.8204     -0.00000
     14       8.1563     -0.00000
     15       8.2542     -0.00000
     16       9.2842      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5447      1.00000
      2      -6.6600      1.00000
      3      -5.3008      1.00000
      4      -3.4206      1.00000
      5      -1.0356      1.00000
      6       1.6015      1.00000
      7       3.5951     -0.02111
      8       4.5088     -0.00000
      9       5.0979     -0.00000
     10       5.9339     -0.00000
     11       6.9623     -0.00000
     12       7.4529     -0.00000
     13       7.8204     -0.00000
     14       8.1563     -0.00000
     15       8.2542     -0.00000
     16       9.2843      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5447      1.00000
      2      -6.6600      1.00000
      3      -5.3008      1.00000
      4      -3.4206      1.00000
      5      -1.0356      1.00000
      6       1.6015      1.00000
      7       3.5951     -0.02111
      8       4.5088     -0.00000
      9       5.0979     -0.00000
     10       5.9339     -0.00000
     11       6.9623     -0.00000
     12       7.4529     -0.00000
     13       7.8204     -0.00000
     14       8.1563     -0.00000
     15       8.2542     -0.00000
     16       9.2842      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5447      1.00000
      2      -6.6600      1.00000
      3      -5.3008      1.00000
      4      -3.4206      1.00000
      5      -1.0356      1.00000
      6       1.6015      1.00000
      7       3.5951     -0.02111
      8       4.5088     -0.00000
      9       5.0979     -0.00000
     10       5.9339     -0.00000
     11       6.9623     -0.00000
     12       7.4529     -0.00000
     13       7.8204     -0.00000
     14       8.1563     -0.00000
     15       8.2542     -0.00000
     16       9.2842      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5447      1.00000
      2      -6.6600      1.00000
      3      -5.3008      1.00000
      4      -3.4206      1.00000
      5      -1.0356      1.00000
      6       1.6015      1.00000
      7       3.5951     -0.02111
      8       4.5088     -0.00000
      9       5.0979     -0.00000
     10       5.9339     -0.00000
     11       6.9623     -0.00000
     12       7.4529     -0.00000
     13       7.8204     -0.00000
     14       8.1563     -0.00000
     15       8.2542     -0.00000
     16       9.2844      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7092      1.00000
      2      -3.8202      1.00000
      3      -2.4614      1.00000
      4      -0.9490      1.00000
      5      -0.6937      1.00000
      6      -0.0622      1.00000
      7       1.2916      1.00000
      8       2.1929      1.00000
      9       3.3276      0.25472
     10       4.4790     -0.00000
     11       5.4009     -0.00000
     12       6.2823     -0.00000
     13       7.1182     -0.00000
     14       7.7113     -0.00000
     15       8.1254     -0.00000
     16       8.5740     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7092      1.00000
      2      -3.8202      1.00000
      3      -2.4614      1.00000
      4      -0.9490      1.00000
      5      -0.6937      1.00000
      6      -0.0622      1.00000
      7       1.2916      1.00000
      8       2.1929      1.00000
      9       3.3276      0.25472
     10       4.4790     -0.00000
     11       5.4009     -0.00000
     12       6.2823     -0.00000
     13       7.1182     -0.00000
     14       7.7113     -0.00000
     15       8.1254     -0.00000
     16       8.5740     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7092      1.00000
      2      -3.8202      1.00000
      3      -2.4614      1.00000
      4      -0.9490      1.00000
      5      -0.6937      1.00000
      6      -0.0622      1.00000
      7       1.2916      1.00000
      8       2.1929      1.00000
      9       3.3276      0.25472
     10       4.4790     -0.00000
     11       5.4009     -0.00000
     12       6.2823     -0.00000
     13       7.1182     -0.00000
     14       7.7113     -0.00000
     15       8.1254     -0.00000
     16       8.5740     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7092      1.00000
      2      -3.8202      1.00000
      3      -2.4614      1.00000
      4      -0.9490      1.00000
      5      -0.6937      1.00000
      6      -0.0622      1.00000
      7       1.2916      1.00000
      8       2.1929      1.00000
      9       3.3276      0.25472
     10       4.4790     -0.00000
     11       5.4009     -0.00000
     12       6.2823     -0.00000
     13       7.1182     -0.00000
     14       7.7113     -0.00000
     15       8.1254     -0.00000
     16       8.5740     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7092      1.00000
      2      -3.8202      1.00000
      3      -2.4614      1.00000
      4      -0.9490      1.00000
      5      -0.6937      1.00000
      6      -0.0622      1.00000
      7       1.2916      1.00000
      8       2.1929      1.00000
      9       3.3276      0.25472
     10       4.4790     -0.00000
     11       5.4009     -0.00000
     12       6.2823     -0.00000
     13       7.1182     -0.00000
     14       7.7113     -0.00000
     15       8.1254     -0.00000
     16       8.5740     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7092      1.00000
      2      -3.8202      1.00000
      3      -2.4614      1.00000
      4      -0.9490      1.00000
      5      -0.6937      1.00000
      6      -0.0622      1.00000
      7       1.2916      1.00000
      8       2.1929      1.00000
      9       3.3276      0.25472
     10       4.4790     -0.00000
     11       5.4009     -0.00000
     12       6.2823     -0.00000
     13       7.1182     -0.00000
     14       7.7113     -0.00000
     15       8.1254     -0.00000
     16       8.5740     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1896      1.00000
      2      -4.2971      1.00000
      3      -2.9314      1.00000
      4      -1.0837      1.00000
      5       1.1011      1.00000
      6       2.1415      1.00000
      7       2.3063      1.00000
      8       2.9991      1.03384
      9       3.4816     -0.03143
     10       4.2430     -0.00000
     11       4.4895     -0.00000
     12       4.8493     -0.00000
     13       6.2161     -0.00000
     14       6.8508     -0.00000
     15       7.1729     -0.00000
     16       8.6480     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1896      1.00000
      2      -4.2971      1.00000
      3      -2.9314      1.00000
      4      -1.0837      1.00000
      5       1.1011      1.00000
      6       2.1415      1.00000
      7       2.3063      1.00000
      8       2.9991      1.03384
      9       3.4816     -0.03143
     10       4.2430     -0.00000
     11       4.4895     -0.00000
     12       4.8493     -0.00000
     13       6.2161     -0.00000
     14       6.8508     -0.00000
     15       7.1729     -0.00000
     16       8.6466     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1896      1.00000
      2      -4.2971      1.00000
      3      -2.9314      1.00000
      4      -1.0837      1.00000
      5       1.1011      1.00000
      6       2.1415      1.00000
      7       2.3063      1.00000
      8       2.9991      1.03384
      9       3.4816     -0.03143
     10       4.2430     -0.00000
     11       4.4895     -0.00000
     12       4.8493     -0.00000
     13       6.2161     -0.00000
     14       6.8508     -0.00000
     15       7.1729     -0.00000
     16       8.6458     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9061      1.00000
      2      -1.8830      1.00000
      3      -1.0359      1.00000
      4      -0.9978      1.00000
      5       0.0937      1.00000
      6       0.4637      1.00000
      7       1.7582      1.00000
      8       1.9137      1.00000
      9       2.5516      1.00000
     10       2.5869      1.00001
     11       4.2041     -0.00000
     12       5.0237     -0.00000
     13       5.2245     -0.00000
     14       6.1521     -0.00000
     15       7.0452     -0.00000
     16       7.3296     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9061      1.00000
      2      -1.8830      1.00000
      3      -1.0359      1.00000
      4      -0.9978      1.00000
      5       0.0937      1.00000
      6       0.4637      1.00000
      7       1.7582      1.00000
      8       1.9137      1.00000
      9       2.5516      1.00000
     10       2.5869      1.00001
     11       4.2041     -0.00000
     12       5.0237     -0.00000
     13       5.2246     -0.00000
     14       6.1521     -0.00000
     15       7.0452     -0.00000
     16       7.3296     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9061      1.00000
      2      -1.8830      1.00000
      3      -1.0359      1.00000
      4      -0.9978      1.00000
      5       0.0937      1.00000
      6       0.4637      1.00000
      7       1.7582      1.00000
      8       1.9137      1.00000
      9       2.5516      1.00000
     10       2.5869      1.00001
     11       4.2041     -0.00000
     12       5.0237     -0.00000
     13       5.2245     -0.00000
     14       6.1521     -0.00000
     15       7.0452     -0.00000
     16       7.3296     -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
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.468  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.497  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.228 -61.550   0.000  -0.150  -0.000  -0.000  -0.012   0.000
-61.550  32.878  -0.000   0.071   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.071  -0.000  -0.000  -0.321  -0.000   0.000
 -0.150   0.071  -0.000   1.771   0.000  -0.000  -0.271   0.000
 -0.000   0.000  -0.000   0.000   2.071   0.000  -0.000  -0.321
 -0.000   0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
 -0.012   0.008  -0.000  -0.271  -0.000   0.000   0.042  -0.000
  0.000  -0.000   0.000   0.000  -0.321  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.052   0.028   0.000   0.003  -0.000  -0.000  -0.000   0.000
  0.028  -0.015  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000
  0.003  -0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time     57.9725: real time     58.1823
    FORNL :  cpu time      0.2283: real time      0.2300
    FORCOR:  cpu time      1.2517: real time      1.2549
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.244E-06 0.283E-05 0.181E+03   0.506E-13 0.261E-13 -.180E+03   0.161E-06 -.317E-05 -.118E+01
   0.862E-06 0.127E-05 0.898E+02   0.255E-14 0.403E-14 -.897E+02   -.665E-06 -.962E-06 0.605E-02
   0.453E-05 0.407E-05 -.638E+00   -.140E-12 -.791E-13 0.681E+00   -.514E-05 -.428E-05 -.465E-01
   0.959E-05 0.472E-05 -.916E+02   0.125E-12 0.719E-13 0.913E+02   -.108E-04 -.592E-05 0.359E+00
   0.330E-05 -.406E-06 -.179E+03   -.345E-13 -.194E-13 0.178E+03   -.351E-05 0.101E-05 0.858E+00
 -----------------------------------------------------------------------------------------------
   0.194E-04 0.133E-04 0.638E-02   0.439E-14 0.346E-14 0.000E+00   -.199E-04 -.133E-04 -.503E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.156386
      0.00000      0.00000      2.33311         0.000000      0.000000      0.151868
      1.42873      0.82488      4.68339        -0.000001     -0.000000     -0.002406
      2.85746      1.64976      7.02682        -0.000000     -0.000001     -0.004383
      0.00000      0.00000      9.42957         0.000000      0.000001      0.011307
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.001133


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82696140 eV

  energy  without entropy=      -13.82424569  energy(sigma->0) =      -13.82605616
 
 d Force = 0.8896295E-04[ 0.547E-04, 0.123E-03]  d Energy = 0.9606384E-04-0.710E-05
 d Force = 0.2423862E+01[ 0.242E+01, 0.243E+01]  d Ewald  = 0.2423863E+01-0.747E-07


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


    POTLOK:  cpu time      1.2558: real time      1.2589


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.737E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  27.6249
 eigenvalue spectrum of G is 27.6249


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


    WAVPRE:  cpu time      0.0039: real time      0.1311
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0325: real time      0.0326
    POTLOK:  cpu time      1.2556: real time      1.2586
    EDDIAG:  cpu time     78.4029: real time     78.7149
    CHARGE:  cpu time      0.0983: real time      0.0988
 writing wavefunctions
     LOOP+:  cpu time   1097.3128: real time   1101.8695


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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time     78.6471: real time     78.9570
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0986: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     80.0041: real time     80.3867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9120147E-03  (-0.4180295E-03)
 number of electron      15.0000000 magnetization      -0.0062344
 augmentation part       -0.0006510 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.74340906
  -exchange      EXHF   =        33.19064075
  -V(xc)+E(xc)   XCENC  =       -83.57238494
  PAW double counting   =     99902.45985068   -99801.49509906
  entropy T*S    EENTRO =        -0.00253342
  eigenvalues    EBANDS =       -35.26939430
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82604210 eV

  energy without entropy =      -13.82350867  energy(sigma->0) =      -13.82519762
  exchange ACFDT corr.  =        -0.00923180  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     78.7507: real time     79.0650
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     80.1080: real time     80.4258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2733352E-03  (-0.3190042E-03)
 number of electron      15.0000000 magnetization      -0.0062651
 augmentation part       -0.0006451 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.93005526
  -exchange      EXHF   =        33.19164648
  -V(xc)+E(xc)   XCENC  =       -83.57203730
  PAW double counting   =     99908.31101234   -99807.34627787
  entropy T*S    EENTRO =        -0.00252697
  eigenvalues    EBANDS =       -35.08436921
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82631543 eV

  energy without entropy =      -13.82378846  energy(sigma->0) =      -13.82547311
  exchange ACFDT corr.  =        -0.00921448  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time     78.3172: real time     78.6278
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     79.6746: real time     79.9887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2564109E-03  (-0.1917518E-03)
 number of electron      15.0000000 magnetization      -0.0063005
 augmentation part       -0.0006382 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -686.02574520
  -exchange      EXHF   =        33.19250981
  -V(xc)+E(xc)   XCENC  =       -83.57175147
  PAW double counting   =     99915.93995018   -99814.97522215
  entropy T*S    EENTRO =        -0.00253161
  eigenvalues    EBANDS =       -34.99008485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82657184 eV

  energy without entropy =      -13.82404024  energy(sigma->0) =      -13.82572797
  exchange ACFDT corr.  =        -0.00919889  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7998: real time      0.8014
    TRIAL :  cpu time     78.2980: real time     78.6081
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0985: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     79.6566: real time     79.9703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458021E-03  (-0.1230195E-03)
 number of electron      15.0000000 magnetization      -0.0063385
 augmentation part       -0.0006314 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.99687302
  -exchange      EXHF   =        33.19285535
  -V(xc)+E(xc)   XCENC  =       -83.57164567
  PAW double counting   =     99922.83922476   -99821.87446603
  entropy T*S    EENTRO =        -0.00253629
  eigenvalues    EBANDS =       -35.01958024
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82671764 eV

  energy without entropy =      -13.82418135  energy(sigma->0) =      -13.82587221
  exchange ACFDT corr.  =        -0.00919700  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time     78.3825: real time     78.6878
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0987: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     79.7397: real time     80.0486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9114767E-04  (-0.5718243E-04)
 number of electron      15.0000000 magnetization      -0.0063785
 augmentation part       -0.0006254 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.95438489
  -exchange      EXHF   =        33.19292206
  -V(xc)+E(xc)   XCENC  =       -83.57162804
  PAW double counting   =     99928.42793851   -99827.46315789
  entropy T*S    EENTRO =        -0.00253189
  eigenvalues    EBANDS =       -35.06226107
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82680879 eV

  energy without entropy =      -13.82427690  energy(sigma->0) =      -13.82596483
  exchange ACFDT corr.  =        -0.00919762  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7978: real time      0.7994
    TRIAL :  cpu time     78.3966: real time     78.7030
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0986: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     79.7535: real time     80.0634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4669035E-04  (-0.3812632E-04)
 number of electron      15.0000000 magnetization      -0.0064196
 augmentation part       -0.0006202 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.95590515
  -exchange      EXHF   =        33.19294249
  -V(xc)+E(xc)   XCENC  =       -83.57162055
  PAW double counting   =     99933.81069162   -99832.84588773
  entropy T*S    EENTRO =        -0.00252385
  eigenvalues    EBANDS =       -35.06084310
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82685548 eV

  energy without entropy =      -13.82433164  energy(sigma->0) =      -13.82601420
  exchange ACFDT corr.  =        -0.00918942  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time     78.3282: real time     78.6345
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0985: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     79.6878: real time     79.9976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2777627E-04  (-0.1985388E-04)
 number of electron      15.0000000 magnetization      -0.0064614
 augmentation part       -0.0006159 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.97537766
  -exchange      EXHF   =        33.19294122
  -V(xc)+E(xc)   XCENC  =       -83.57161831
  PAW double counting   =     99938.80703988   -99837.84221760
  entropy T*S    EENTRO =        -0.00251976
  eigenvalues    EBANDS =       -35.04142577
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82688326 eV

  energy without entropy =      -13.82436350  energy(sigma->0) =      -13.82604334
  exchange ACFDT corr.  =        -0.00917780  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     78.4039: real time     78.7123
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0987: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     79.7622: real time     80.0742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1645434E-04  (-0.1276537E-04)
 number of electron      15.0000000 magnetization      -0.0065040
 augmentation part       -0.0006124 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.97768831
  -exchange      EXHF   =        33.19289655
  -V(xc)+E(xc)   XCENC  =       -83.57162941
  PAW double counting   =     99943.07063637   -99842.10577211
  entropy T*S    EENTRO =        -0.00251884
  eigenvalues    EBANDS =       -35.03912186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82689971 eV

  energy without entropy =      -13.82438087  energy(sigma->0) =      -13.82606010
  exchange ACFDT corr.  =        -0.00917110  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.8008: real time      0.8023
    TRIAL :  cpu time     78.4757: real time     78.7818
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.8356: real time     80.1453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1028603E-04  (-0.8655642E-05)
 number of electron      15.0000000 magnetization      -0.0065475
 augmentation part       -0.0006095 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.96451418
  -exchange      EXHF   =        33.19284786
  -V(xc)+E(xc)   XCENC  =       -83.57164454
  PAW double counting   =     99946.95444443   -99845.98958643
  entropy T*S    EENTRO =        -0.00251751
  eigenvalues    EBANDS =       -35.05223711
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82691000 eV

  energy without entropy =      -13.82439249  energy(sigma->0) =      -13.82607083
  exchange ACFDT corr.  =        -0.00916811  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     78.4499: real time     78.7590
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.4124: real time     78.7235
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time    158.2200: real time    158.8438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7163112E-05  (-0.5174019E-05)
 number of electron      15.0000000 magnetization      -0.0065914
 augmentation part       -0.0006070 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       388.02491457
  -Hartree energ DENC   =      -685.95665948
  -exchange      EXHF   =        33.19288241
  -V(xc)+E(xc)   XCENC  =       -83.57164627
  PAW double counting   =     99950.80256287   -99849.83770934
  entropy T*S    EENTRO =        -0.00251507
  eigenvalues    EBANDS =       -35.06009044
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82691716 eV

  energy without entropy =      -13.82440209  energy(sigma->0) =      -13.82607881
  exchange ACFDT corr.  =        -0.00916474  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8597


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8945       2 -69.7736       3 -69.8554       4 -69.7809       5 -69.9303
 
 
 
 E-fermi :   3.2659     XC(G=0):  -5.1299     alpha+bet : -8.9779

 Fermi energy:         3.2659118322

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8426      1.00000
      2      -9.9606      1.00000
      3      -8.6205      1.00000
      4      -6.7552      1.00000
      5      -4.3855      1.00000
      6      -1.6113      1.00000
      7       1.5328      1.00000
      8       4.5756     -0.00000
      9       5.4117     -0.00000
     10       7.9198     -0.00000
     11       7.9623     -0.00000
     12      11.8873      0.00000
     13      12.1557      0.00000
     14      16.1121      0.00000
     15      16.1161      0.00000
     16      16.1180      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3730      1.00000
      2      -9.4898      1.00000
      3      -8.1470      1.00000
      4      -6.2783      1.00000
      5      -3.9000      1.00000
      6      -1.1389      1.00000
      7       2.0104      1.00000
      8       4.9839     -0.00000
      9       5.8031     -0.00000
     10       8.2894     -0.00000
     11       8.3284     -0.00000
     12      11.3934      0.00000
     13      11.8509      0.00000
     14      12.2887      0.00000
     15      12.6620      0.00000
     16      13.1909      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3730      1.00000
      2      -9.4898      1.00000
      3      -8.1470      1.00000
      4      -6.2783      1.00000
      5      -3.9000      1.00000
      6      -1.1389      1.00000
      7       2.0104      1.00000
      8       4.9839     -0.00000
      9       5.8031     -0.00000
     10       8.2894     -0.00000
     11       8.3284     -0.00000
     12      11.3934      0.00000
     13      11.8509      0.00000
     14      12.2887      0.00000
     15      12.6620      0.00000
     16      13.1910      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3730      1.00000
      2      -9.4898      1.00000
      3      -8.1470      1.00000
      4      -6.2783      1.00000
      5      -3.9000      1.00000
      6      -1.1389      1.00000
      7       2.0104      1.00000
      8       4.9839     -0.00000
      9       5.8031     -0.00000
     10       8.2894     -0.00000
     11       8.3284     -0.00000
     12      11.3934      0.00000
     13      11.8509      0.00000
     14      12.2887      0.00000
     15      12.6620      0.00000
     16      13.1909      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9630      1.00000
      2      -8.0759      1.00000
      3      -6.7243      1.00000
      4      -4.8466      1.00000
      5      -2.4507      1.00000
      6       0.2665      1.00000
      7       3.3456      0.19331
      8       5.6700     -0.00000
      9       6.5442     -0.00000
     10       6.8935     -0.00000
     11       7.0556     -0.00000
     12       8.0761     -0.00000
     13       9.4007      0.00000
     14       9.5724      0.00000
     15       9.7970      0.00000
     16      11.5606      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9630      1.00000
      2      -8.0759      1.00000
      3      -6.7243      1.00000
      4      -4.8466      1.00000
      5      -2.4507      1.00000
      6       0.2665      1.00000
      7       3.3456      0.19331
      8       5.6700     -0.00000
      9       6.5442     -0.00000
     10       6.8935     -0.00000
     11       7.0556     -0.00000
     12       8.0761     -0.00000
     13       9.4007      0.00000
     14       9.5724      0.00000
     15       9.7970      0.00000
     16      11.5595      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9630      1.00000
      2      -8.0759      1.00000
      3      -6.7243      1.00000
      4      -4.8466      1.00000
      5      -2.4507      1.00000
      6       0.2665      1.00000
      7       3.3456      0.19331
      8       5.6700     -0.00000
      9       6.5442     -0.00000
     10       6.8935     -0.00000
     11       7.0556     -0.00000
     12       8.0761     -0.00000
     13       9.4007      0.00000
     14       9.5724      0.00000
     15       9.7970      0.00000
     16      11.5588      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.7115      1.00000
      3      -4.3475      1.00000
      4      -2.4728      1.00000
      5      -0.1760      1.00000
      6       0.9212      1.00000
      7       1.8662      1.00000
      8       2.8326      1.00449
      9       3.3976      0.05526
     10       5.0881     -0.00000
     11       5.7448     -0.00000
     12       7.2789     -0.00000
     13       8.2962     -0.00000
     14       8.9457      0.00000
     15       9.5749      0.00000
     16      10.6497      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.7115      1.00000
      3      -4.3475      1.00000
      4      -2.4728      1.00000
      5      -0.1760      1.00000
      6       0.9212      1.00000
      7       1.8662      1.00000
      8       2.8326      1.00449
      9       3.3976      0.05526
     10       5.0881     -0.00000
     11       5.7448     -0.00000
     12       7.2789     -0.00000
     13       8.2962     -0.00000
     14       8.9457      0.00000
     15       9.5749      0.00000
     16      10.6498      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6050      1.00000
      2      -5.7115      1.00000
      3      -4.3475      1.00000
      4      -2.4728      1.00000
      5      -0.1760      1.00000
      6       0.9212      1.00000
      7       1.8662      1.00000
      8       2.8326      1.00449
      9       3.3976      0.05526
     10       5.0881     -0.00000
     11       5.7448     -0.00000
     12       7.2789     -0.00000
     13       8.2962     -0.00000
     14       8.9457      0.00000
     15       9.5749      0.00000
     16      10.6497      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2992      1.00000
      2      -3.2735      1.00000
      3      -2.4108      1.00000
      4      -2.3990      1.00000
      5      -1.2759      1.00000
      6      -0.8903      1.00000
      7       0.6625      1.00000
      8       1.3965      1.00000
      9       3.3440      0.19659
     10       3.4928     -0.03401
     11       5.6647     -0.00000
     12       6.0024     -0.00000
     13       8.3384     -0.00000
     14       8.8152      0.00000
     15      10.2668      0.00000
     16      10.5153      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2992      1.00000
      2      -3.2735      1.00000
      3      -2.4108      1.00000
      4      -2.3990      1.00000
      5      -1.2759      1.00000
      6      -0.8903      1.00000
      7       0.6625      1.00000
      8       1.3965      1.00000
      9       3.3440      0.19659
     10       3.4928     -0.03401
     11       5.6647     -0.00000
     12       6.0024     -0.00000
     13       8.3384     -0.00000
     14       8.8152      0.00000
     15      10.2668      0.00000
     16      10.5153      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2992      1.00000
      2      -3.2735      1.00000
      3      -2.4108      1.00000
      4      -2.3990      1.00000
      5      -1.2759      1.00000
      6      -0.8903      1.00000
      7       0.6625      1.00000
      8       1.3965      1.00000
      9       3.3440      0.19659
     10       3.4928     -0.03401
     11       5.6647     -0.00000
     12       6.0024     -0.00000
     13       8.3384     -0.00000
     14       8.8152      0.00000
     15      10.2668      0.00000
     16      10.5153      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4334      1.00000
      2      -8.5477      1.00000
      3      -7.1991      1.00000
      4      -5.3242      1.00000
      5      -2.9323      1.00000
      6      -0.1974      1.00000
      7       2.9304      1.01933
      8       5.7488     -0.00000
      9       6.5679     -0.00000
     10       8.5782     -0.00000
     11       8.7078     -0.00000
     12       9.3406      0.00000
     13       9.4679      0.00000
     14       9.7284      0.00000
     15       9.9229      0.00000
     16      10.6327      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4334      1.00000
      2      -8.5477      1.00000
      3      -7.1991      1.00000
      4      -5.3242      1.00000
      5      -2.9323      1.00000
      6      -0.1974      1.00000
      7       2.9304      1.01933
      8       5.7488     -0.00000
      9       6.5679     -0.00000
     10       8.5782     -0.00000
     11       8.7078     -0.00000
     12       9.3406      0.00000
     13       9.4679      0.00000
     14       9.7284      0.00000
     15       9.9229      0.00000
     16      10.6328      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4334      1.00000
      2      -8.5477      1.00000
      3      -7.1991      1.00000
      4      -5.3242      1.00000
      5      -2.9323      1.00000
      6      -0.1974      1.00000
      7       2.9304      1.01933
      8       5.7488     -0.00000
      9       6.5679     -0.00000
     10       8.5782     -0.00000
     11       8.7078     -0.00000
     12       9.3406      0.00000
     13       9.4679      0.00000
     14       9.7284      0.00000
     15       9.9229      0.00000
     16      10.6327      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5516      1.00000
      2      -6.6597      1.00000
      3      -5.2998      1.00000
      4      -3.4192      1.00000
      5      -1.0294      1.00000
      6       1.6035      1.00000
      7       3.5907     -0.02193
      8       4.5103     -0.00000
      9       5.1038     -0.00000
     10       5.9344     -0.00000
     11       6.9601     -0.00000
     12       7.4538     -0.00000
     13       7.8220     -0.00000
     14       8.1576     -0.00000
     15       8.2563     -0.00000
     16       9.2858      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5516      1.00000
      2      -6.6597      1.00000
      3      -5.2998      1.00000
      4      -3.4192      1.00000
      5      -1.0294      1.00000
      6       1.6035      1.00000
      7       3.5907     -0.02193
      8       4.5103     -0.00000
      9       5.1038     -0.00000
     10       5.9344     -0.00000
     11       6.9601     -0.00000
     12       7.4538     -0.00000
     13       7.8220     -0.00000
     14       8.1576     -0.00000
     15       8.2563     -0.00000
     16       9.2858      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5516      1.00000
      2      -6.6597      1.00000
      3      -5.2998      1.00000
      4      -3.4192      1.00000
      5      -1.0294      1.00000
      6       1.6035      1.00000
      7       3.5907     -0.02193
      8       4.5103     -0.00000
      9       5.1038     -0.00000
     10       5.9344     -0.00000
     11       6.9601     -0.00000
     12       7.4538     -0.00000
     13       7.8220     -0.00000
     14       8.1576     -0.00000
     15       8.2563     -0.00000
     16       9.2858      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5516      1.00000
      2      -6.6597      1.00000
      3      -5.2998      1.00000
      4      -3.4192      1.00000
      5      -1.0294      1.00000
      6       1.6035      1.00000
      7       3.5907     -0.02193
      8       4.5103     -0.00000
      9       5.1038     -0.00000
     10       5.9344     -0.00000
     11       6.9601     -0.00000
     12       7.4538     -0.00000
     13       7.8220     -0.00000
     14       8.1576     -0.00000
     15       8.2563     -0.00000
     16       9.3131      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5516      1.00000
      2      -6.6597      1.00000
      3      -5.2998      1.00000
      4      -3.4192      1.00000
      5      -1.0294      1.00000
      6       1.6035      1.00000
      7       3.5907     -0.02193
      8       4.5103     -0.00000
      9       5.1038     -0.00000
     10       5.9344     -0.00000
     11       6.9601     -0.00000
     12       7.4538     -0.00000
     13       7.8220     -0.00000
     14       8.1576     -0.00000
     15       8.2563     -0.00000
     16       9.2858      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5516      1.00000
      2      -6.6597      1.00000
      3      -5.2998      1.00000
      4      -3.4192      1.00000
      5      -1.0294      1.00000
      6       1.6035      1.00000
      7       3.5907     -0.02193
      8       4.5103     -0.00000
      9       5.1038     -0.00000
     10       5.9344     -0.00000
     11       6.9601     -0.00000
     12       7.4538     -0.00000
     13       7.8220     -0.00000
     14       8.1576     -0.00000
     15       8.2563     -0.00000
     16       9.2858      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7162      1.00000
      2      -3.8199      1.00000
      3      -2.4603      1.00000
      4      -0.9555      1.00000
      5      -0.6936      1.00000
      6      -0.0613      1.00000
      7       1.2934      1.00000
      8       2.1983      1.00000
      9       3.3300      0.24321
     10       4.4811     -0.00000
     11       5.4045     -0.00000
     12       6.2788     -0.00000
     13       7.1203     -0.00000
     14       7.7168     -0.00000
     15       8.1293     -0.00000
     16       8.5745     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7162      1.00000
      2      -3.8199      1.00000
      3      -2.4603      1.00000
      4      -0.9555      1.00000
      5      -0.6936      1.00000
      6      -0.0613      1.00000
      7       1.2934      1.00000
      8       2.1983      1.00000
      9       3.3300      0.24322
     10       4.4811     -0.00000
     11       5.4045     -0.00000
     12       6.2788     -0.00000
     13       7.1203     -0.00000
     14       7.7168     -0.00000
     15       8.1293     -0.00000
     16       8.5745     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7162      1.00000
      2      -3.8199      1.00000
      3      -2.4603      1.00000
      4      -0.9555      1.00000
      5      -0.6936      1.00000
      6      -0.0613      1.00000
      7       1.2934      1.00000
      8       2.1983      1.00000
      9       3.3300      0.24321
     10       4.4811     -0.00000
     11       5.4045     -0.00000
     12       6.2788     -0.00000
     13       7.1203     -0.00000
     14       7.7168     -0.00000
     15       8.1293     -0.00000
     16       8.5745     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7162      1.00000
      2      -3.8199      1.00000
      3      -2.4603      1.00000
      4      -0.9555      1.00000
      5      -0.6936      1.00000
      6      -0.0613      1.00000
      7       1.2934      1.00000
      8       2.1983      1.00000
      9       3.3300      0.24322
     10       4.4811     -0.00000
     11       5.4045     -0.00000
     12       6.2788     -0.00000
     13       7.1203     -0.00000
     14       7.7168     -0.00000
     15       8.1293     -0.00000
     16       8.5745     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7162      1.00000
      2      -3.8199      1.00000
      3      -2.4603      1.00000
      4      -0.9555      1.00000
      5      -0.6936      1.00000
      6      -0.0613      1.00000
      7       1.2934      1.00000
      8       2.1983      1.00000
      9       3.3300      0.24321
     10       4.4811     -0.00000
     11       5.4045     -0.00000
     12       6.2788     -0.00000
     13       7.1203     -0.00000
     14       7.7168     -0.00000
     15       8.1293     -0.00000
     16       8.5745     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7162      1.00000
      2      -3.8199      1.00000
      3      -2.4603      1.00000
      4      -0.9555      1.00000
      5      -0.6936      1.00000
      6      -0.0613      1.00000
      7       1.2934      1.00000
      8       2.1983      1.00000
      9       3.3300      0.24322
     10       4.4811     -0.00000
     11       5.4045     -0.00000
     12       6.2788     -0.00000
     13       7.1203     -0.00000
     14       7.7168     -0.00000
     15       8.1293     -0.00000
     16       8.5745     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1967      1.00000
      2      -4.2969      1.00000
      3      -2.9305      1.00000
      4      -1.0824      1.00000
      5       1.1055      1.00000
      6       2.1346      1.00000
      7       2.3006      1.00000
      8       2.9980      1.03374
      9       3.4829     -0.03184
     10       4.2443     -0.00000
     11       4.4911     -0.00000
     12       4.8506     -0.00000
     13       6.2172     -0.00000
     14       6.8532     -0.00000
     15       7.1809     -0.00000
     16       8.6542     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1967      1.00000
      2      -4.2969      1.00000
      3      -2.9305      1.00000
      4      -1.0824      1.00000
      5       1.1055      1.00000
      6       2.1346      1.00000
      7       2.3006      1.00000
      8       2.9980      1.03374
      9       3.4829     -0.03184
     10       4.2443     -0.00000
     11       4.4911     -0.00000
     12       4.8506     -0.00000
     13       6.2172     -0.00000
     14       6.8532     -0.00000
     15       7.1809     -0.00000
     16       8.6666     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1967      1.00000
      2      -4.2969      1.00000
      3      -2.9305      1.00000
      4      -1.0824      1.00000
      5       1.1055      1.00000
      6       2.1346      1.00000
      7       2.3006      1.00000
      8       2.9980      1.03374
      9       3.4829     -0.03184
     10       4.2443     -0.00000
     11       4.4911     -0.00000
     12       4.8506     -0.00000
     13       6.2172     -0.00000
     14       6.8532     -0.00000
     15       7.1809     -0.00000
     16       8.6541     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9134      1.00000
      2      -1.8902      1.00000
      3      -1.0367      1.00000
      4      -0.9967      1.00000
      5       0.0946      1.00000
      6       0.4643      1.00000
      7       1.7515      1.00000
      8       1.9137      1.00000
      9       2.5517      1.00000
     10       2.5893      1.00001
     11       4.2063     -0.00000
     12       5.0300     -0.00000
     13       5.2292     -0.00000
     14       6.1534     -0.00000
     15       7.0476     -0.00000
     16       7.3318     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9134      1.00000
      2      -1.8902      1.00000
      3      -1.0367      1.00000
      4      -0.9967      1.00000
      5       0.0946      1.00000
      6       0.4643      1.00000
      7       1.7515      1.00000
      8       1.9137      1.00000
      9       2.5517      1.00000
     10       2.5893      1.00001
     11       4.2063     -0.00000
     12       5.0300     -0.00000
     13       5.2292     -0.00000
     14       6.1534     -0.00000
     15       7.0476     -0.00000
     16       7.3318     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9134      1.00000
      2      -1.8902      1.00000
      3      -1.0367      1.00000
      4      -0.9967      1.00000
      5       0.0946      1.00000
      6       0.4643      1.00000
      7       1.7515      1.00000
      8       1.9137      1.00000
      9       2.5517      1.00000
     10       2.5893      1.00001
     11       4.2063     -0.00000
     12       5.0300     -0.00000
     13       5.2292     -0.00000
     14       6.1534     -0.00000
     15       7.0476     -0.00000
     16       7.3318     -0.00000
 Fermi energy:         3.2659118322

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8450      1.00000
      2      -9.9630      1.00000
      3      -8.6230      1.00000
      4      -6.7594      1.00000
      5      -4.3883      1.00000
      6      -1.6138      1.00000
      7       1.5292      1.00000
      8       4.5739     -0.00000
      9       5.4114     -0.00000
     10       7.9190     -0.00000
     11       7.9610     -0.00000
     12      11.8863      0.00000
     13      12.1546      0.00000
     14      16.1104      0.00000
     15      16.1152      0.00000
     16      16.1205      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3754      1.00000
      2      -9.4922      1.00000
      3      -8.1495      1.00000
      4      -6.2825      1.00000
      5      -3.9030      1.00000
      6      -1.1414      1.00000
      7       2.0068      1.00000
      8       4.9822     -0.00000
      9       5.8028     -0.00000
     10       8.2886     -0.00000
     11       8.3271     -0.00000
     12      11.3918      0.00000
     13      11.8495      0.00000
     14      12.2877      0.00000
     15      12.6604      0.00000
     16      13.1895      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3754      1.00000
      2      -9.4922      1.00000
      3      -8.1495      1.00000
      4      -6.2825      1.00000
      5      -3.9030      1.00000
      6      -1.1414      1.00000
      7       2.0068      1.00000
      8       4.9822     -0.00000
      9       5.8028     -0.00000
     10       8.2886     -0.00000
     11       8.3271     -0.00000
     12      11.3918      0.00000
     13      11.8495      0.00000
     14      12.2877      0.00000
     15      12.6604      0.00000
     16      13.1894      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3754      1.00000
      2      -9.4922      1.00000
      3      -8.1495      1.00000
      4      -6.2825      1.00000
      5      -3.9030      1.00000
      6      -1.1414      1.00000
      7       2.0068      1.00000
      8       4.9822     -0.00000
      9       5.8028     -0.00000
     10       8.2886     -0.00000
     11       8.3271     -0.00000
     12      11.3918      0.00000
     13      11.8495      0.00000
     14      12.2877      0.00000
     15      12.6604      0.00000
     16      13.1893      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9655      1.00000
      2      -8.0783      1.00000
      3      -6.7270      1.00000
      4      -4.8512      1.00000
      5      -2.4539      1.00000
      6       0.2640      1.00000
      7       3.3421      0.20424
      8       5.6681     -0.00000
      9       6.5424     -0.00000
     10       6.8914     -0.00000
     11       7.0551     -0.00000
     12       8.0737     -0.00000
     13       9.3991      0.00000
     14       9.5703      0.00000
     15       9.7944      0.00000
     16      11.5580      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9655      1.00000
      2      -8.0783      1.00000
      3      -6.7270      1.00000
      4      -4.8512      1.00000
      5      -2.4539      1.00000
      6       0.2640      1.00000
      7       3.3421      0.20424
      8       5.6681     -0.00000
      9       6.5424     -0.00000
     10       6.8914     -0.00000
     11       7.0551     -0.00000
     12       8.0737     -0.00000
     13       9.3991      0.00000
     14       9.5703      0.00000
     15       9.7944      0.00000
     16      11.5562      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9655      1.00000
      2      -8.0783      1.00000
      3      -6.7270      1.00000
      4      -4.8512      1.00000
      5      -2.4539      1.00000
      6       0.2640      1.00000
      7       3.3421      0.20424
      8       5.6681     -0.00000
      9       6.5424     -0.00000
     10       6.8914     -0.00000
     11       7.0551     -0.00000
     12       8.0737     -0.00000
     13       9.3991      0.00000
     14       9.5703      0.00000
     15       9.7944      0.00000
     16      11.6767      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6075      1.00000
      2      -5.7141      1.00000
      3      -4.3504      1.00000
      4      -2.4780      1.00000
      5      -0.1793      1.00000
      6       0.9189      1.00000
      7       1.8639      1.00000
      8       2.8301      1.00429
      9       3.3938      0.06251
     10       5.0823     -0.00000
     11       5.7416     -0.00000
     12       7.2756     -0.00000
     13       8.2945     -0.00000
     14       8.9453      0.00000
     15       9.5726      0.00000
     16      10.6480      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6075      1.00000
      2      -5.7141      1.00000
      3      -4.3504      1.00000
      4      -2.4780      1.00000
      5      -0.1793      1.00000
      6       0.9189      1.00000
      7       1.8639      1.00000
      8       2.8301      1.00429
      9       3.3938      0.06251
     10       5.0823     -0.00000
     11       5.7416     -0.00000
     12       7.2756     -0.00000
     13       8.2945     -0.00000
     14       8.9453      0.00000
     15       9.5726      0.00000
     16      10.6481      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6075      1.00000
      2      -5.7141      1.00000
      3      -4.3504      1.00000
      4      -2.4780      1.00000
      5      -0.1793      1.00000
      6       0.9189      1.00000
      7       1.8639      1.00000
      8       2.8301      1.00429
      9       3.3938      0.06251
     10       5.0823     -0.00000
     11       5.7416     -0.00000
     12       7.2756     -0.00000
     13       8.2945     -0.00000
     14       8.9453      0.00000
     15       9.5726      0.00000
     16      10.6480      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3018      1.00000
      2      -3.2759      1.00000
      3      -2.4138      1.00000
      4      -2.4015      1.00000
      5      -1.2793      1.00000
      6      -0.8933      1.00000
      7       0.6578      1.00000
      8       1.3894      1.00000
      9       3.3381      0.21548
     10       3.4906     -0.03362
     11       5.6612     -0.00000
     12       6.0005     -0.00000
     13       8.3352     -0.00000
     14       8.8131      0.00000
     15      10.2651      0.00000
     16      10.5135      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3018      1.00000
      2      -3.2759      1.00000
      3      -2.4138      1.00000
      4      -2.4015      1.00000
      5      -1.2793      1.00000
      6      -0.8933      1.00000
      7       0.6578      1.00000
      8       1.3894      1.00000
      9       3.3381      0.21549
     10       3.4906     -0.03362
     11       5.6612     -0.00000
     12       6.0005     -0.00000
     13       8.3352     -0.00000
     14       8.8131      0.00000
     15      10.2651      0.00000
     16      10.5135      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3018      1.00000
      2      -3.2759      1.00000
      3      -2.4138      1.00000
      4      -2.4015      1.00000
      5      -1.2793      1.00000
      6      -0.8933      1.00000
      7       0.6578      1.00000
      8       1.3894      1.00000
      9       3.3381      0.21548
     10       3.4906     -0.03362
     11       5.6612     -0.00000
     12       6.0005     -0.00000
     13       8.3352     -0.00000
     14       8.8131      0.00000
     15      10.2651      0.00000
     16      10.5135      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4359      1.00000
      2      -8.5501      1.00000
      3      -7.2017      1.00000
      4      -5.3287      1.00000
      5      -2.9354      1.00000
      6      -0.2000      1.00000
      7       2.9268      1.01858
      8       5.7471     -0.00000
      9       6.5675     -0.00000
     10       8.5766     -0.00000
     11       8.7068     -0.00000
     12       9.3389      0.00000
     13       9.4659      0.00000
     14       9.7267      0.00000
     15       9.9215      0.00000
     16      10.6306      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4359      1.00000
      2      -8.5501      1.00000
      3      -7.2017      1.00000
      4      -5.3287      1.00000
      5      -2.9354      1.00000
      6      -0.2000      1.00000
      7       2.9268      1.01858
      8       5.7471     -0.00000
      9       6.5675     -0.00000
     10       8.5766     -0.00000
     11       8.7068     -0.00000
     12       9.3389      0.00000
     13       9.4659      0.00000
     14       9.7267      0.00000
     15       9.9215      0.00000
     16      10.6308      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4359      1.00000
      2      -8.5501      1.00000
      3      -7.2017      1.00000
      4      -5.3287      1.00000
      5      -2.9354      1.00000
      6      -0.2000      1.00000
      7       2.9268      1.01858
      8       5.7471     -0.00000
      9       6.5675     -0.00000
     10       8.5766     -0.00000
     11       8.7068     -0.00000
     12       9.3389      0.00000
     13       9.4659      0.00000
     14       9.7267      0.00000
     15       9.9215      0.00000
     16      10.6307      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5541      1.00000
      2      -6.6622      1.00000
      3      -5.3026      1.00000
      4      -3.4241      1.00000
      5      -1.0326      1.00000
      6       1.6010      1.00000
      7       3.5884     -0.02243
      8       4.5080     -0.00000
      9       5.1007     -0.00000
     10       5.9317     -0.00000
     11       6.9583     -0.00000
     12       7.4494     -0.00000
     13       7.8200     -0.00000
     14       8.1564     -0.00000
     15       8.2550     -0.00000
     16       9.2838      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5541      1.00000
      2      -6.6622      1.00000
      3      -5.3026      1.00000
      4      -3.4241      1.00000
      5      -1.0326      1.00000
      6       1.6010      1.00000
      7       3.5884     -0.02243
      8       4.5080     -0.00000
      9       5.1007     -0.00000
     10       5.9317     -0.00000
     11       6.9583     -0.00000
     12       7.4494     -0.00000
     13       7.8200     -0.00000
     14       8.1564     -0.00000
     15       8.2550     -0.00000
     16       9.2838      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5541      1.00000
      2      -6.6622      1.00000
      3      -5.3026      1.00000
      4      -3.4241      1.00000
      5      -1.0326      1.00000
      6       1.6010      1.00000
      7       3.5884     -0.02243
      8       4.5080     -0.00000
      9       5.1007     -0.00000
     10       5.9317     -0.00000
     11       6.9583     -0.00000
     12       7.4494     -0.00000
     13       7.8200     -0.00000
     14       8.1564     -0.00000
     15       8.2550     -0.00000
     16       9.2838      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5541      1.00000
      2      -6.6622      1.00000
      3      -5.3026      1.00000
      4      -3.4241      1.00000
      5      -1.0326      1.00000
      6       1.6010      1.00000
      7       3.5884     -0.02243
      8       4.5080     -0.00000
      9       5.1007     -0.00000
     10       5.9317     -0.00000
     11       6.9583     -0.00000
     12       7.4494     -0.00000
     13       7.8200     -0.00000
     14       8.1564     -0.00000
     15       8.2550     -0.00000
     16       9.2838      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5541      1.00000
      2      -6.6622      1.00000
      3      -5.3026      1.00000
      4      -3.4241      1.00000
      5      -1.0326      1.00000
      6       1.6010      1.00000
      7       3.5884     -0.02243
      8       4.5080     -0.00000
      9       5.1007     -0.00000
     10       5.9317     -0.00000
     11       6.9583     -0.00000
     12       7.4494     -0.00000
     13       7.8200     -0.00000
     14       8.1564     -0.00000
     15       8.2550     -0.00000
     16       9.2838      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5541      1.00000
      2      -6.6622      1.00000
      3      -5.3026      1.00000
      4      -3.4241      1.00000
      5      -1.0326      1.00000
      6       1.6010      1.00000
      7       3.5884     -0.02243
      8       4.5080     -0.00000
      9       5.1007     -0.00000
     10       5.9317     -0.00000
     11       6.9583     -0.00000
     12       7.4494     -0.00000
     13       7.8200     -0.00000
     14       8.1564     -0.00000
     15       8.2550     -0.00000
     16       9.2839      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7187      1.00000
      2      -3.8225      1.00000
      3      -2.4633      1.00000
      4      -0.9581      1.00000
      5      -0.6986      1.00000
      6      -0.0640      1.00000
      7       1.2907      1.00000
      8       2.1946      1.00000
      9       3.3236      0.26528
     10       4.4783     -0.00000
     11       5.4011     -0.00000
     12       6.2769     -0.00000
     13       7.1181     -0.00000
     14       7.7142     -0.00000
     15       8.1269     -0.00000
     16       8.5722     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7187      1.00000
      2      -3.8225      1.00000
      3      -2.4633      1.00000
      4      -0.9581      1.00000
      5      -0.6986      1.00000
      6      -0.0640      1.00000
      7       1.2907      1.00000
      8       2.1946      1.00000
      9       3.3236      0.26528
     10       4.4783     -0.00000
     11       5.4011     -0.00000
     12       6.2769     -0.00000
     13       7.1181     -0.00000
     14       7.7142     -0.00000
     15       8.1269     -0.00000
     16       8.5722     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7187      1.00000
      2      -3.8225      1.00000
      3      -2.4633      1.00000
      4      -0.9581      1.00000
      5      -0.6986      1.00000
      6      -0.0640      1.00000
      7       1.2907      1.00000
      8       2.1946      1.00000
      9       3.3236      0.26528
     10       4.4783     -0.00000
     11       5.4011     -0.00000
     12       6.2769     -0.00000
     13       7.1181     -0.00000
     14       7.7142     -0.00000
     15       8.1269     -0.00000
     16       8.5722     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7187      1.00000
      2      -3.8225      1.00000
      3      -2.4633      1.00000
      4      -0.9581      1.00000
      5      -0.6986      1.00000
      6      -0.0640      1.00000
      7       1.2907      1.00000
      8       2.1946      1.00000
      9       3.3236      0.26528
     10       4.4783     -0.00000
     11       5.4011     -0.00000
     12       6.2769     -0.00000
     13       7.1181     -0.00000
     14       7.7142     -0.00000
     15       8.1269     -0.00000
     16       8.5722     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7187      1.00000
      2      -3.8225      1.00000
      3      -2.4633      1.00000
      4      -0.9581      1.00000
      5      -0.6986      1.00000
      6      -0.0640      1.00000
      7       1.2907      1.00000
      8       2.1946      1.00000
      9       3.3236      0.26528
     10       4.4783     -0.00000
     11       5.4011     -0.00000
     12       6.2769     -0.00000
     13       7.1181     -0.00000
     14       7.7142     -0.00000
     15       8.1269     -0.00000
     16       8.5722     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7187      1.00000
      2      -3.8225      1.00000
      3      -2.4633      1.00000
      4      -0.9581      1.00000
      5      -0.6986      1.00000
      6      -0.0640      1.00000
      7       1.2907      1.00000
      8       2.1946      1.00000
      9       3.3236      0.26528
     10       4.4783     -0.00000
     11       5.4011     -0.00000
     12       6.2769     -0.00000
     13       7.1181     -0.00000
     14       7.7142     -0.00000
     15       8.1269     -0.00000
     16       8.5722     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1992      1.00000
      2      -4.2994      1.00000
      3      -2.9333      1.00000
      4      -1.0876      1.00000
      5       1.1022      1.00000
      6       2.1325      1.00000
      7       2.2984      1.00000
      8       2.9960      1.03347
      9       3.4808     -0.03124
     10       4.2423     -0.00000
     11       4.4875     -0.00000
     12       4.8475     -0.00000
     13       6.2129     -0.00000
     14       6.8484     -0.00000
     15       7.1779     -0.00000
     16       8.6500     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1992      1.00000
      2      -4.2994      1.00000
      3      -2.9333      1.00000
      4      -1.0876      1.00000
      5       1.1022      1.00000
      6       2.1325      1.00000
      7       2.2984      1.00000
      8       2.9960      1.03347
      9       3.4808     -0.03124
     10       4.2423     -0.00000
     11       4.4875     -0.00000
     12       4.8475     -0.00000
     13       6.2129     -0.00000
     14       6.8484     -0.00000
     15       7.1779     -0.00000
     16       8.6486     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1992      1.00000
      2      -4.2994      1.00000
      3      -2.9333      1.00000
      4      -1.0876      1.00000
      5       1.1022      1.00000
      6       2.1325      1.00000
      7       2.2984      1.00000
      8       2.9960      1.03347
      9       3.4808     -0.03124
     10       4.2423     -0.00000
     11       4.4875     -0.00000
     12       4.8475     -0.00000
     13       6.2129     -0.00000
     14       6.8484     -0.00000
     15       7.1779     -0.00000
     16       8.6479     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9158      1.00000
      2      -1.8926      1.00000
      3      -1.0391      1.00000
      4      -0.9994      1.00000
      5       0.0916      1.00000
      6       0.4615      1.00000
      7       1.7490      1.00000
      8       1.9095      1.00000
      9       2.5469      1.00000
     10       2.5865      1.00001
     11       4.2035     -0.00000
     12       5.0260     -0.00000
     13       5.2267     -0.00000
     14       6.1487     -0.00000
     15       7.0446     -0.00000
     16       7.3298     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9158      1.00000
      2      -1.8926      1.00000
      3      -1.0391      1.00000
      4      -0.9994      1.00000
      5       0.0916      1.00000
      6       0.4615      1.00000
      7       1.7490      1.00000
      8       1.9095      1.00000
      9       2.5469      1.00000
     10       2.5865      1.00001
     11       4.2035     -0.00000
     12       5.0260     -0.00000
     13       5.2267     -0.00000
     14       6.1487     -0.00000
     15       7.0446     -0.00000
     16       7.3298     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9158      1.00000
      2      -1.8926      1.00000
      3      -1.0391      1.00000
      4      -0.9994      1.00000
      5       0.0916      1.00000
      6       0.4615      1.00000
      7       1.7490      1.00000
      8       1.9095      1.00000
      9       2.5469      1.00000
     10       2.5865      1.00001
     11       4.2035     -0.00000
     12       5.0260     -0.00000
     13       5.2267     -0.00000
     14       6.1487     -0.00000
     15       7.0446     -0.00000
     16       7.3298     -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
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.497   0.000  -0.003   0.000  -0.000  -0.009   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.009   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.769  23.498  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.249 -61.561   0.000  -0.150   0.000  -0.000  -0.012  -0.000
-61.561  32.884   0.000   0.070  -0.000   0.000   0.008   0.000
  0.000   0.000   2.072  -0.000  -0.000  -0.322   0.000   0.000
 -0.150   0.070  -0.000   1.770   0.000   0.000  -0.271  -0.000
  0.000  -0.000  -0.000   0.000   2.072   0.000   0.000  -0.322
 -0.000   0.000  -0.322   0.000   0.000   0.050  -0.000  -0.000
 -0.012   0.008   0.000  -0.271   0.000  -0.000   0.042   0.000
 -0.000   0.000   0.000  -0.000  -0.322  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.058   0.031   0.000   0.003   0.000  -0.000  -0.000  -0.000
  0.031  -0.016  -0.000  -0.002  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
  0.003  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.002  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     57.9419: real time     58.1608
    FORNL :  cpu time      0.2273: real time      0.2290
    FORCOR:  cpu time      1.2557: real time      1.2587
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.114E-05 0.249E-05 0.181E+03   0.505E-13 0.260E-13 -.180E+03   -.113E-05 -.253E-05 -.118E+01
   0.295E-05 -.286E-05 0.900E+02   -.285E-14 0.728E-14 -.898E+02   -.343E-05 0.308E-05 -.116E-01
   -.354E-05 -.950E-07 -.654E+00   -.137E-12 -.788E-13 0.691E+00   0.411E-05 0.426E-07 -.389E-01
   -.380E-05 -.551E-05 -.918E+02   0.132E-12 0.712E-13 0.914E+02   0.458E-05 0.741E-05 0.384E+00
   0.221E-05 -.287E-05 -.179E+03   -.385E-13 -.222E-13 0.178E+03   -.220E-05 0.320E-05 0.866E+00
 -----------------------------------------------------------------------------------------------
   -.817E-06 -.920E-05 -.113E-01   0.439E-14 0.346E-14 0.000E+00   0.194E-05 0.112E-04 0.182E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.157823
      0.00000      0.00000      2.33311        -0.000000     -0.000000      0.141681
      1.42873      0.82488      4.68058        -0.000000     -0.000001     -0.002310
      2.85746      1.64976      7.02149         0.000001      0.000002      0.001083
      0.00000      0.00000      9.42450        -0.000000     -0.000000      0.017369
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.008945


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82691716 eV

  energy  without entropy=      -13.82440209  energy(sigma->0) =      -13.82607881
 
 d Force =-0.5726079E-04[-0.873E-04,-0.272E-04]  d Energy =-0.4423871E-04-0.130E-04
 d Force =-0.1390876E+01[-0.139E+01,-0.139E+01]  d Ewald  =-0.1390876E+01 0.174E-07


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


    POTLOK:  cpu time      1.2550: real time      1.2580


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.149E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  18.7124
 eigenvalue spectrum of G is 18.7124


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


    WAVPRE:  cpu time      0.0039: real time      0.0541
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0323: real time      0.0324
    POTLOK:  cpu time      1.2548: real time      1.2579
    EDDIAG:  cpu time     78.3959: real time     78.7067
    CHARGE:  cpu time      0.0978: real time      0.0984
 writing wavefunctions
     LOOP+:  cpu time   1017.2187: real time   1021.4444


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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time     78.1406: real time     78.4468
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.5006: real time     79.8575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2372005E-02  (-0.1217050E-02)
 number of electron      15.0000000 magnetization      -0.0068484
 augmentation part       -0.0006780 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -684.22861384
  -exchange      EXHF   =        33.18590250
  -V(xc)+E(xc)   XCENC  =       -83.57386123
  PAW double counting   =     99850.09536115   -99749.12973218
  entropy T*S    EENTRO =        -0.00281913
  eigenvalues    EBANDS =       -34.43429060
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82453799 eV

  energy without entropy =      -13.82171886  energy(sigma->0) =      -13.82359828
  exchange ACFDT corr.  =        -0.00952452  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7980: real time      0.7997
    TRIAL :  cpu time     78.1047: real time     78.4128
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.4618: real time     79.7735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9277347E-03  (-0.9122024E-03)
 number of electron      15.0000000 magnetization      -0.0068730
 augmentation part       -0.0006781 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.69528439
  -exchange      EXHF   =        33.18339800
  -V(xc)+E(xc)   XCENC  =       -83.57475773
  PAW double counting   =     99836.55209903   -99735.58643317
  entropy T*S    EENTRO =        -0.00283233
  eigenvalues    EBANDS =       -34.96513649
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82546573 eV

  energy without entropy =      -13.82263340  energy(sigma->0) =      -13.82452162
  exchange ACFDT corr.  =        -0.01000983  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7977: real time      0.7992
    TRIAL :  cpu time     78.3562: real time     78.6635
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.7124: real time     80.0232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7002963E-03  (-0.6134887E-03)
 number of electron      15.0000000 magnetization      -0.0069054
 augmentation part       -0.0006787 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.42361795
  -exchange      EXHF   =        33.18140904
  -V(xc)+E(xc)   XCENC  =       -83.57546224
  PAW double counting   =     99826.54673246   -99725.58104652
  entropy T*S    EENTRO =        -0.00280965
  eigenvalues    EBANDS =       -35.23481663
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82616602 eV

  energy without entropy =      -13.82335637  energy(sigma->0) =      -13.82522947
  exchange ACFDT corr.  =        -0.00968693  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time     78.3559: real time     78.6644
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.7101: real time     80.0221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4552273E-03  (-0.2750922E-03)
 number of electron      15.0000000 magnetization      -0.0069414
 augmentation part       -0.0006814 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.53682585
  -exchange      EXHF   =        33.18087244
  -V(xc)+E(xc)   XCENC  =       -83.57564744
  PAW double counting   =     99826.25450385   -99725.28889338
  entropy T*S    EENTRO =        -0.00279295
  eigenvalues    EBANDS =       -35.12128937
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82662125 eV

  energy without entropy =      -13.82382830  energy(sigma->0) =      -13.82569027
  exchange ACFDT corr.  =        -0.00961413  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7955: real time      0.7971
    TRIAL :  cpu time     78.2638: real time     78.5726
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0985: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     79.6182: real time     79.9304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1852504E-03  (-0.1146395E-03)
 number of electron      15.0000000 magnetization      -0.0069784
 augmentation part       -0.0006832 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.69208280
  -exchange      EXHF   =        33.18108177
  -V(xc)+E(xc)   XCENC  =       -83.57557638
  PAW double counting   =     99831.43436821   -99730.46887254
  entropy T*S    EENTRO =        -0.00279858
  eigenvalues    EBANDS =       -34.96639995
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82680650 eV

  energy without entropy =      -13.82400792  energy(sigma->0) =      -13.82587364
  exchange ACFDT corr.  =        -0.00959910  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7960: real time      0.7976
    TRIAL :  cpu time     78.3377: real time     78.6469
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0983: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     79.6922: real time     80.0049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8272894E-04  (-0.6002273E-04)
 number of electron      15.0000000 magnetization      -0.0070157
 augmentation part       -0.0006821 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.69347902
  -exchange      EXHF   =        33.18125993
  -V(xc)+E(xc)   XCENC  =       -83.57552166
  PAW double counting   =     99838.96461273   -99737.99916652
  entropy T*S    EENTRO =        -0.00281174
  eigenvalues    EBANDS =       -34.96526425
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82688923 eV

  energy without entropy =      -13.82407750  energy(sigma->0) =      -13.82595199
  exchange ACFDT corr.  =        -0.00964524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7999: real time      0.8015
    TRIAL :  cpu time     78.2946: real time     78.6018
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0984: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     79.6532: real time     79.9640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4062922E-04  (-0.2854707E-04)
 number of electron      15.0000000 magnetization      -0.0070536
 augmentation part       -0.0006779 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.62752864
  -exchange      EXHF   =        33.18130613
  -V(xc)+E(xc)   XCENC  =       -83.57551077
  PAW double counting   =     99847.88976854   -99746.92432653
  entropy T*S    EENTRO =        -0.00281709
  eigenvalues    EBANDS =       -35.03129500
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82692986 eV

  energy without entropy =      -13.82411277  energy(sigma->0) =      -13.82599083
  exchange ACFDT corr.  =        -0.00965652  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time     77.9337: real time     78.2381
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     79.2883: real time     79.5961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2260358E-04  (-0.2345787E-04)
 number of electron      15.0000000 magnetization      -0.0070917
 augmentation part       -0.0006719 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.61415925
  -exchange      EXHF   =        33.18138205
  -V(xc)+E(xc)   XCENC  =       -83.57548245
  PAW double counting   =     99858.00256500   -99757.03713283
  entropy T*S    EENTRO =        -0.00281496
  eigenvalues    EBANDS =       -35.04477604
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82695246 eV

  energy without entropy =      -13.82413750  energy(sigma->0) =      -13.82601414
  exchange ACFDT corr.  =        -0.00965958  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     78.3721: real time     78.6802
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     79.7298: real time     80.0414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892096E-04  (-0.1440353E-04)
 number of electron      15.0000000 magnetization      -0.0071297
 augmentation part       -0.0006653 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.64881374
  -exchange      EXHF   =        33.18146032
  -V(xc)+E(xc)   XCENC  =       -83.57545021
  PAW double counting   =     99868.22565619   -99767.26020611
  entropy T*S    EENTRO =        -0.00281356
  eigenvalues    EBANDS =       -35.01027102
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82697138 eV

  energy without entropy =      -13.82415782  energy(sigma->0) =      -13.82603353
  exchange ACFDT corr.  =        -0.00965483  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7984: real time      0.8001
    TRIAL :  cpu time     78.3844: real time     78.6917
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.7414: real time     80.0523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127548E-04  (-0.8277759E-05)
 number of electron      15.0000000 magnetization      -0.0071678
 augmentation part       -0.0006594 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.66805594
  -exchange      EXHF   =        33.18144245
  -V(xc)+E(xc)   XCENC  =       -83.57545281
  PAW double counting   =     99877.42380511   -99776.45834998
  entropy T*S    EENTRO =        -0.00281617
  eigenvalues    EBANDS =       -34.99102608
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82698266 eV

  energy without entropy =      -13.82416649  energy(sigma->0) =      -13.82604394
  exchange ACFDT corr.  =        -0.00965077  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7979: real time      0.7995
    TRIAL :  cpu time     78.3749: real time     78.6835
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.3448: real time     78.6562
    CHARGE:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time    158.0759: real time    158.6995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6665690E-05  (-0.4443045E-05)
 number of electron      15.0000000 magnetization      -0.0072061
 augmentation part       -0.0006545 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.68208390
  -Hartree energ DENC   =      -683.65320431
  -exchange      EXHF   =        33.18125934
  -V(xc)+E(xc)   XCENC  =       -83.57548539
  PAW double counting   =     99884.85171877   -99783.88623139
  entropy T*S    EENTRO =        -0.00281974
  eigenvalues    EBANDS =       -35.00578354
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82698933 eV

  energy without entropy =      -13.82416958  energy(sigma->0) =      -13.82604941
  exchange ACFDT corr.  =        -0.00965093  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0101


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8975       2 -69.7720       3 -69.8526       4 -69.7805       5 -69.9339
 
 
 
 E-fermi :   3.2655     XC(G=0):  -5.1317     alpha+bet : -8.9779

 Fermi energy:         3.2655153145

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8297      1.00000
      2      -9.9575      1.00000
      3      -8.6184      1.00000
      4      -6.7521      1.00000
      5      -4.3923      1.00000
      6      -1.6130      1.00000
      7       1.5193      1.00000
      8       4.5685     -0.00000
      9       5.4079     -0.00000
     10       7.9175     -0.00000
     11       7.9565     -0.00000
     12      11.8858      0.00000
     13      12.1504      0.00000
     14      16.1228      0.00000
     15      16.1279      0.00000
     16      16.1312      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3601      1.00000
      2      -9.4867      1.00000
      3      -8.1448      1.00000
      4      -6.2751      1.00000
      5      -3.9068      1.00000
      6      -1.1406      1.00000
      7       1.9968      1.00000
      8       4.9768     -0.00000
      9       5.7993     -0.00000
     10       8.2870     -0.00000
     11       8.3232     -0.00000
     12      11.4053      0.00000
     13      11.8520      0.00000
     14      12.2868      0.00000
     15      12.6590      0.00000
     16      13.1929      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3601      1.00000
      2      -9.4867      1.00000
      3      -8.1448      1.00000
      4      -6.2751      1.00000
      5      -3.9068      1.00000
      6      -1.1406      1.00000
      7       1.9968      1.00000
      8       4.9768     -0.00000
      9       5.7993     -0.00000
     10       8.2870     -0.00000
     11       8.3232     -0.00000
     12      11.4053      0.00000
     13      11.8520      0.00000
     14      12.2868      0.00000
     15      12.6590      0.00000
     16      13.1929      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3601      1.00000
      2      -9.4867      1.00000
      3      -8.1448      1.00000
      4      -6.2751      1.00000
      5      -3.9068      1.00000
      6      -1.1406      1.00000
      7       1.9968      1.00000
      8       4.9768     -0.00000
      9       5.7993     -0.00000
     10       8.2870     -0.00000
     11       8.3232     -0.00000
     12      11.4053      0.00000
     13      11.8520      0.00000
     14      12.2868      0.00000
     15      12.6590      0.00000
     16      13.1929      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9499      1.00000
      2      -8.0726      1.00000
      3      -6.7220      1.00000
      4      -4.8430      1.00000
      5      -2.4574      1.00000
      6       0.2652      1.00000
      7       3.3336      0.22427
      8       5.6734     -0.00000
      9       6.5446     -0.00000
     10       6.8956     -0.00000
     11       7.0533     -0.00000
     12       8.0786     -0.00000
     13       9.3993      0.00000
     14       9.5714      0.00000
     15       9.7961      0.00000
     16      11.5568      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9499      1.00000
      2      -8.0726      1.00000
      3      -6.7220      1.00000
      4      -4.8430      1.00000
      5      -2.4574      1.00000
      6       0.2652      1.00000
      7       3.3336      0.22427
      8       5.6734     -0.00000
      9       6.5446     -0.00000
     10       6.8956     -0.00000
     11       7.0533     -0.00000
     12       8.0786     -0.00000
     13       9.3993      0.00000
     14       9.5714      0.00000
     15       9.7961      0.00000
     16      11.5558      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9499      1.00000
      2      -8.0726      1.00000
      3      -6.7220      1.00000
      4      -4.8430      1.00000
      5      -2.4574      1.00000
      6       0.2652      1.00000
      7       3.3336      0.22427
      8       5.6734     -0.00000
      9       6.5446     -0.00000
     10       6.8956     -0.00000
     11       7.0533     -0.00000
     12       8.0786     -0.00000
     13       9.3993      0.00000
     14       9.5714      0.00000
     15       9.7961      0.00000
     16      11.5552      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5917      1.00000
      2      -5.7080      1.00000
      3      -4.3448      1.00000
      4      -2.4682      1.00000
      5      -0.1805      1.00000
      6       0.9328      1.00000
      7       1.8687      1.00000
      8       2.8320      1.00452
      9       3.4010      0.04843
     10       5.0935     -0.00000
     11       5.7339     -0.00000
     12       7.2738     -0.00000
     13       8.2897     -0.00000
     14       8.9421      0.00000
     15       9.5750      0.00000
     16      10.6623      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5917      1.00000
      2      -5.7080      1.00000
      3      -4.3448      1.00000
      4      -2.4682      1.00000
      5      -0.1805      1.00000
      6       0.9328      1.00000
      7       1.8687      1.00000
      8       2.8320      1.00452
      9       3.4010      0.04843
     10       5.0935     -0.00000
     11       5.7339     -0.00000
     12       7.2738     -0.00000
     13       8.2897     -0.00000
     14       8.9421      0.00000
     15       9.5750      0.00000
     16      10.6623      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5917      1.00000
      2      -5.7080      1.00000
      3      -4.3448      1.00000
      4      -2.4682      1.00000
      5      -0.1805      1.00000
      6       0.9328      1.00000
      7       1.8687      1.00000
      8       2.8320      1.00452
      9       3.4010      0.04843
     10       5.0935     -0.00000
     11       5.7339     -0.00000
     12       7.2738     -0.00000
     13       8.2897     -0.00000
     14       8.9421      0.00000
     15       9.5750      0.00000
     16      10.6623      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2860      1.00000
      2      -3.2599      1.00000
      3      -2.4081      1.00000
      4      -2.3942      1.00000
      5      -1.2723      1.00000
      6      -0.8872      1.00000
      7       0.6674      1.00000
      8       1.4015      1.00000
      9       3.3387      0.21081
     10       3.4870     -0.03308
     11       5.6652     -0.00000
     12       6.0011     -0.00000
     13       8.3275     -0.00000
     14       8.8082      0.00000
     15      10.2794      0.00000
     16      10.5151      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2860      1.00000
      2      -3.2599      1.00000
      3      -2.4081      1.00000
      4      -2.3942      1.00000
      5      -1.2723      1.00000
      6      -0.8872      1.00000
      7       0.6674      1.00000
      8       1.4015      1.00000
      9       3.3387      0.21082
     10       3.4870     -0.03308
     11       5.6652     -0.00000
     12       6.0011     -0.00000
     13       8.3275     -0.00000
     14       8.8082      0.00000
     15      10.2794      0.00000
     16      10.5151      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2860      1.00000
      2      -3.2599      1.00000
      3      -2.4081      1.00000
      4      -2.3942      1.00000
      5      -1.2723      1.00000
      6      -0.8872      1.00000
      7       0.6674      1.00000
      8       1.4015      1.00000
      9       3.3387      0.21081
     10       3.4870     -0.03308
     11       5.6652     -0.00000
     12       6.0011     -0.00000
     13       8.3275     -0.00000
     14       8.8082      0.00000
     15      10.2794      0.00000
     16      10.5151      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4204      1.00000
      2      -8.5444      1.00000
      3      -7.1968      1.00000
      4      -5.3207      1.00000
      5      -2.9391      1.00000
      6      -0.1989      1.00000
      7       2.9174      1.01715
      8       5.7423     -0.00000
      9       6.5643     -0.00000
     10       8.5819     -0.00000
     11       8.7143     -0.00000
     12       9.3446      0.00000
     13       9.4688      0.00000
     14       9.7326      0.00000
     15       9.9254      0.00000
     16      10.6352      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4204      1.00000
      2      -8.5444      1.00000
      3      -7.1968      1.00000
      4      -5.3207      1.00000
      5      -2.9391      1.00000
      6      -0.1989      1.00000
      7       2.9174      1.01715
      8       5.7423     -0.00000
      9       6.5643     -0.00000
     10       8.5819     -0.00000
     11       8.7143     -0.00000
     12       9.3446      0.00000
     13       9.4688      0.00000
     14       9.7326      0.00000
     15       9.9254      0.00000
     16      10.6352      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4204      1.00000
      2      -8.5444      1.00000
      3      -7.1968      1.00000
      4      -5.3207      1.00000
      5      -2.9391      1.00000
      6      -0.1989      1.00000
      7       2.9174      1.01715
      8       5.7423     -0.00000
      9       6.5643     -0.00000
     10       8.5819     -0.00000
     11       8.7143     -0.00000
     12       9.3447      0.00000
     13       9.4688      0.00000
     14       9.7326      0.00000
     15       9.9254      0.00000
     16      10.6352      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.6563      1.00000
      3      -5.2973      1.00000
      4      -3.4151      1.00000
      5      -1.0356      1.00000
      6       1.6031      1.00000
      7       3.5995     -0.01990
      8       4.5109     -0.00000
      9       5.0983     -0.00000
     10       5.9377     -0.00000
     11       6.9651     -0.00000
     12       7.4583     -0.00000
     13       7.8221     -0.00000
     14       8.1578     -0.00000
     15       8.2552     -0.00000
     16       9.2862      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.6563      1.00000
      3      -5.2973      1.00000
      4      -3.4151      1.00000
      5      -1.0356      1.00000
      6       1.6031      1.00000
      7       3.5995     -0.01990
      8       4.5109     -0.00000
      9       5.0983     -0.00000
     10       5.9377     -0.00000
     11       6.9651     -0.00000
     12       7.4583     -0.00000
     13       7.8221     -0.00000
     14       8.1578     -0.00000
     15       8.2552     -0.00000
     16       9.2862      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.6563      1.00000
      3      -5.2973      1.00000
      4      -3.4151      1.00000
      5      -1.0356      1.00000
      6       1.6031      1.00000
      7       3.5995     -0.01990
      8       4.5109     -0.00000
      9       5.0983     -0.00000
     10       5.9377     -0.00000
     11       6.9651     -0.00000
     12       7.4583     -0.00000
     13       7.8221     -0.00000
     14       8.1578     -0.00000
     15       8.2552     -0.00000
     16       9.2862      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.6563      1.00000
      3      -5.2973      1.00000
      4      -3.4151      1.00000
      5      -1.0356      1.00000
      6       1.6031      1.00000
      7       3.5995     -0.01990
      8       4.5109     -0.00000
      9       5.0983     -0.00000
     10       5.9377     -0.00000
     11       6.9651     -0.00000
     12       7.4583     -0.00000
     13       7.8221     -0.00000
     14       8.1578     -0.00000
     15       8.2552     -0.00000
     16       9.2977      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.6563      1.00000
      3      -5.2973      1.00000
      4      -3.4151      1.00000
      5      -1.0356      1.00000
      6       1.6031      1.00000
      7       3.5995     -0.01990
      8       4.5109     -0.00000
      9       5.0983     -0.00000
     10       5.9377     -0.00000
     11       6.9651     -0.00000
     12       7.4583     -0.00000
     13       7.8221     -0.00000
     14       8.1578     -0.00000
     15       8.2552     -0.00000
     16       9.2862      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5384      1.00000
      2      -6.6563      1.00000
      3      -5.2973      1.00000
      4      -3.4151      1.00000
      5      -1.0356      1.00000
      6       1.6031      1.00000
      7       3.5995     -0.01990
      8       4.5109     -0.00000
      9       5.0983     -0.00000
     10       5.9377     -0.00000
     11       6.9651     -0.00000
     12       7.4583     -0.00000
     13       7.8221     -0.00000
     14       8.1578     -0.00000
     15       8.2552     -0.00000
     16       9.2862      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7028      1.00000
      2      -3.8163      1.00000
      3      -2.4573      1.00000
      4      -0.9430      1.00000
      5      -0.6871      1.00000
      6      -0.0584      1.00000
      7       1.2945      1.00000
      8       2.1947      1.00000
      9       3.3353      0.22473
     10       4.4811     -0.00000
     11       5.4027     -0.00000
     12       6.2860     -0.00000
     13       7.1199     -0.00000
     14       7.7113     -0.00000
     15       8.1259     -0.00000
     16       8.5769     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7028      1.00000
      2      -3.8163      1.00000
      3      -2.4573      1.00000
      4      -0.9430      1.00000
      5      -0.6871      1.00000
      6      -0.0584      1.00000
      7       1.2945      1.00000
      8       2.1947      1.00000
      9       3.3353      0.22473
     10       4.4811     -0.00000
     11       5.4027     -0.00000
     12       6.2860     -0.00000
     13       7.1199     -0.00000
     14       7.7113     -0.00000
     15       8.1259     -0.00000
     16       8.5769     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7028      1.00000
      2      -3.8163      1.00000
      3      -2.4573      1.00000
      4      -0.9430      1.00000
      5      -0.6871      1.00000
      6      -0.0584      1.00000
      7       1.2945      1.00000
      8       2.1947      1.00000
      9       3.3353      0.22472
     10       4.4811     -0.00000
     11       5.4027     -0.00000
     12       6.2860     -0.00000
     13       7.1199     -0.00000
     14       7.7113     -0.00000
     15       8.1259     -0.00000
     16       8.5769     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7028      1.00000
      2      -3.8163      1.00000
      3      -2.4573      1.00000
      4      -0.9430      1.00000
      5      -0.6871      1.00000
      6      -0.0584      1.00000
      7       1.2945      1.00000
      8       2.1947      1.00000
      9       3.3353      0.22472
     10       4.4811     -0.00000
     11       5.4027     -0.00000
     12       6.2860     -0.00000
     13       7.1199     -0.00000
     14       7.7113     -0.00000
     15       8.1259     -0.00000
     16       8.5769     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7028      1.00000
      2      -3.8163      1.00000
      3      -2.4573      1.00000
      4      -0.9430      1.00000
      5      -0.6871      1.00000
      6      -0.0584      1.00000
      7       1.2945      1.00000
      8       2.1947      1.00000
      9       3.3353      0.22472
     10       4.4811     -0.00000
     11       5.4027     -0.00000
     12       6.2860     -0.00000
     13       7.1199     -0.00000
     14       7.7113     -0.00000
     15       8.1259     -0.00000
     16       8.5769     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7028      1.00000
      2      -3.8163      1.00000
      3      -2.4573      1.00000
      4      -0.9430      1.00000
      5      -0.6871      1.00000
      6      -0.0584      1.00000
      7       1.2945      1.00000
      8       2.1947      1.00000
      9       3.3353      0.22473
     10       4.4811     -0.00000
     11       5.4027     -0.00000
     12       6.2860     -0.00000
     13       7.1199     -0.00000
     14       7.7113     -0.00000
     15       8.1259     -0.00000
     16       8.5769     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1833      1.00000
      2      -4.2933      1.00000
      3      -2.9276      1.00000
      4      -1.0775      1.00000
      5       1.1022      1.00000
      6       2.1470      1.00000
      7       2.3120      1.00000
      8       3.0024      1.03438
      9       3.4839     -0.03238
     10       4.2453     -0.00000
     11       4.4935     -0.00000
     12       4.8531     -0.00000
     13       6.2214     -0.00000
     14       6.8558     -0.00000
     15       7.1713     -0.00000
     16       8.6491     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1833      1.00000
      2      -4.2933      1.00000
      3      -2.9276      1.00000
      4      -1.0775      1.00000
      5       1.1022      1.00000
      6       2.1470      1.00000
      7       2.3120      1.00000
      8       3.0024      1.03438
      9       3.4839     -0.03238
     10       4.2453     -0.00000
     11       4.4935     -0.00000
     12       4.8531     -0.00000
     13       6.2214     -0.00000
     14       6.8558     -0.00000
     15       7.1713     -0.00000
     16       8.6605     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1833      1.00000
      2      -4.2933      1.00000
      3      -2.9276      1.00000
      4      -1.0775      1.00000
      5       1.1022      1.00000
      6       2.1470      1.00000
      7       2.3120      1.00000
      8       3.0024      1.03438
      9       3.4839     -0.03238
     10       4.2453     -0.00000
     11       4.4935     -0.00000
     12       4.8531     -0.00000
     13       6.2214     -0.00000
     14       6.8558     -0.00000
     15       7.1713     -0.00000
     16       8.6491     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9000      1.00000
      2      -1.8767      1.00000
      3      -1.0319      1.00000
      4      -0.9941      1.00000
      5       0.0980      1.00000
      6       0.4674      1.00000
      7       1.7641      1.00000
      8       1.9194      1.00000
      9       2.5568      1.00000
     10       2.5911      1.00001
     11       4.2065     -0.00000
     12       5.0253     -0.00000
     13       5.2248     -0.00000
     14       6.1576     -0.00000
     15       7.0478     -0.00000
     16       7.3305     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9000      1.00000
      2      -1.8767      1.00000
      3      -1.0319      1.00000
      4      -0.9941      1.00000
      5       0.0980      1.00000
      6       0.4674      1.00000
      7       1.7641      1.00000
      8       1.9194      1.00000
      9       2.5568      1.00000
     10       2.5911      1.00001
     11       4.2065     -0.00000
     12       5.0253     -0.00000
     13       5.2248     -0.00000
     14       6.1576     -0.00000
     15       7.0478     -0.00000
     16       7.3305     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9000      1.00000
      2      -1.8767      1.00000
      3      -1.0319      1.00000
      4      -0.9941      1.00000
      5       0.0980      1.00000
      6       0.4674      1.00000
      7       1.7641      1.00000
      8       1.9194      1.00000
      9       2.5568      1.00000
     10       2.5911      1.00001
     11       4.2065     -0.00000
     12       5.0253     -0.00000
     13       5.2248     -0.00000
     14       6.1576     -0.00000
     15       7.0478     -0.00000
     16       7.3305     -0.00000
 Fermi energy:         3.2655153145

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8324      1.00000
      2      -9.9601      1.00000
      3      -8.6212      1.00000
      4      -6.7567      1.00000
      5      -4.3956      1.00000
      6      -1.6158      1.00000
      7       1.5152      1.00000
      8       4.5666     -0.00000
      9       5.4075     -0.00000
     10       7.9166     -0.00000
     11       7.9551     -0.00000
     12      11.8848      0.00000
     13      12.1491      0.00000
     14      16.1211      0.00000
     15      16.1275      0.00000
     16      16.1319      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3627      1.00000
      2      -9.4893      1.00000
      3      -8.1476      1.00000
      4      -6.2797      1.00000
      5      -3.9102      1.00000
      6      -1.1434      1.00000
      7       1.9927      1.00000
      8       4.9749     -0.00000
      9       5.7989     -0.00000
     10       8.2860     -0.00000
     11       8.3218     -0.00000
     12      11.4035      0.00000
     13      11.8504      0.00000
     14      12.2856      0.00000
     15      12.6572      0.00000
     16      13.1913      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3627      1.00000
      2      -9.4893      1.00000
      3      -8.1476      1.00000
      4      -6.2797      1.00000
      5      -3.9102      1.00000
      6      -1.1434      1.00000
      7       1.9927      1.00000
      8       4.9749     -0.00000
      9       5.7989     -0.00000
     10       8.2860     -0.00000
     11       8.3218     -0.00000
     12      11.4035      0.00000
     13      11.8504      0.00000
     14      12.2856      0.00000
     15      12.6572      0.00000
     16      13.1913      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3627      1.00000
      2      -9.4893      1.00000
      3      -8.1476      1.00000
      4      -6.2797      1.00000
      5      -3.9102      1.00000
      6      -1.1434      1.00000
      7       1.9927      1.00000
      8       4.9749     -0.00000
      9       5.7989     -0.00000
     10       8.2860     -0.00000
     11       8.3218     -0.00000
     12      11.4035      0.00000
     13      11.8504      0.00000
     14      12.2856      0.00000
     15      12.6572      0.00000
     16      13.1912      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9526      1.00000
      2      -8.0753      1.00000
      3      -6.7249      1.00000
      4      -4.8480      1.00000
      5      -2.4609      1.00000
      6       0.2624      1.00000
      7       3.3296      0.23752
      8       5.6713     -0.00000
      9       6.5426     -0.00000
     10       6.8934     -0.00000
     11       7.0527     -0.00000
     12       8.0760     -0.00000
     13       9.3975      0.00000
     14       9.5692      0.00000
     15       9.7931      0.00000
     16      11.5539      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9526      1.00000
      2      -8.0753      1.00000
      3      -6.7249      1.00000
      4      -4.8480      1.00000
      5      -2.4609      1.00000
      6       0.2624      1.00000
      7       3.3296      0.23752
      8       5.6713     -0.00000
      9       6.5426     -0.00000
     10       6.8934     -0.00000
     11       7.0527     -0.00000
     12       8.0760     -0.00000
     13       9.3975      0.00000
     14       9.5692      0.00000
     15       9.7931      0.00000
     16      11.5524      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9526      1.00000
      2      -8.0753      1.00000
      3      -6.7249      1.00000
      4      -4.8480      1.00000
      5      -2.4609      1.00000
      6       0.2624      1.00000
      7       3.3296      0.23752
      8       5.6713     -0.00000
      9       6.5426     -0.00000
     10       6.8934     -0.00000
     11       7.0527     -0.00000
     12       8.0760     -0.00000
     13       9.3975      0.00000
     14       9.5692      0.00000
     15       9.7931      0.00000
     16      11.6712      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5945      1.00000
      2      -5.7108      1.00000
      3      -4.3479      1.00000
      4      -2.4739      1.00000
      5      -0.1843      1.00000
      6       0.9303      1.00000
      7       1.8662      1.00000
      8       2.8292      1.00430
      9       3.3969      0.05598
     10       5.0872     -0.00000
     11       5.7302     -0.00000
     12       7.2701     -0.00000
     13       8.2878     -0.00000
     14       8.9418      0.00000
     15       9.5725      0.00000
     16      10.6604      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5945      1.00000
      2      -5.7108      1.00000
      3      -4.3479      1.00000
      4      -2.4739      1.00000
      5      -0.1843      1.00000
      6       0.9303      1.00000
      7       1.8662      1.00000
      8       2.8292      1.00430
      9       3.3969      0.05599
     10       5.0872     -0.00000
     11       5.7302     -0.00000
     12       7.2701     -0.00000
     13       8.2878     -0.00000
     14       8.9418      0.00000
     15       9.5725      0.00000
     16      10.6605      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5945      1.00000
      2      -5.7108      1.00000
      3      -4.3479      1.00000
      4      -2.4739      1.00000
      5      -0.1843      1.00000
      6       0.9303      1.00000
      7       1.8662      1.00000
      8       2.8292      1.00430
      9       3.3969      0.05598
     10       5.0872     -0.00000
     11       5.7302     -0.00000
     12       7.2701     -0.00000
     13       8.2878     -0.00000
     14       8.9418      0.00000
     15       9.5725      0.00000
     16      10.6604      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2889      1.00000
      2      -3.2626      1.00000
      3      -2.4113      1.00000
      4      -2.3969      1.00000
      5      -1.2759      1.00000
      6      -0.8905      1.00000
      7       0.6623      1.00000
      8       1.3938      1.00000
      9       3.3322      0.23233
     10       3.4846     -0.03253
     11       5.6613     -0.00000
     12       5.9991     -0.00000
     13       8.3239     -0.00000
     14       8.8059      0.00000
     15      10.2776      0.00000
     16      10.5131      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2889      1.00000
      2      -3.2626      1.00000
      3      -2.4113      1.00000
      4      -2.3969      1.00000
      5      -1.2759      1.00000
      6      -0.8905      1.00000
      7       0.6623      1.00000
      8       1.3938      1.00000
      9       3.3322      0.23233
     10       3.4846     -0.03253
     11       5.6613     -0.00000
     12       5.9991     -0.00000
     13       8.3239     -0.00000
     14       8.8059      0.00000
     15      10.2776      0.00000
     16      10.5131      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2889      1.00000
      2      -3.2626      1.00000
      3      -2.4113      1.00000
      4      -2.3969      1.00000
      5      -1.2759      1.00000
      6      -0.8905      1.00000
      7       0.6623      1.00000
      8       1.3938      1.00000
      9       3.3322      0.23233
     10       3.4846     -0.03253
     11       5.6613     -0.00000
     12       5.9991     -0.00000
     13       8.3239     -0.00000
     14       8.8059      0.00000
     15      10.2776      0.00000
     16      10.5131      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4231      1.00000
      2      -8.5471      1.00000
      3      -7.1997      1.00000
      4      -5.3256      1.00000
      5      -2.9425      1.00000
      6      -0.2017      1.00000
      7       2.9133      1.01633
      8       5.7404     -0.00000
      9       6.5639     -0.00000
     10       8.5801     -0.00000
     11       8.7132     -0.00000
     12       9.3428      0.00000
     13       9.4667      0.00000
     14       9.7307      0.00000
     15       9.9239      0.00000
     16      10.6329      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4231      1.00000
      2      -8.5471      1.00000
      3      -7.1997      1.00000
      4      -5.3256      1.00000
      5      -2.9425      1.00000
      6      -0.2017      1.00000
      7       2.9133      1.01633
      8       5.7404     -0.00000
      9       6.5639     -0.00000
     10       8.5801     -0.00000
     11       8.7132     -0.00000
     12       9.3428      0.00000
     13       9.4667      0.00000
     14       9.7307      0.00000
     15       9.9239      0.00000
     16      10.6330      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4231      1.00000
      2      -8.5471      1.00000
      3      -7.1997      1.00000
      4      -5.3256      1.00000
      5      -2.9425      1.00000
      6      -0.2017      1.00000
      7       2.9133      1.01633
      8       5.7404     -0.00000
      9       6.5639     -0.00000
     10       8.5801     -0.00000
     11       8.7132     -0.00000
     12       9.3428      0.00000
     13       9.4667      0.00000
     14       9.7307      0.00000
     15       9.9239      0.00000
     16      10.6329      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5412      1.00000
      2      -6.6590      1.00000
      3      -5.3003      1.00000
      4      -3.4204      1.00000
      5      -1.0392      1.00000
      6       1.6004      1.00000
      7       3.5970     -0.02044
      8       4.5083     -0.00000
      9       5.0948     -0.00000
     10       5.9347     -0.00000
     11       6.9631     -0.00000
     12       7.4536     -0.00000
     13       7.8200     -0.00000
     14       8.1565     -0.00000
     15       8.2538     -0.00000
     16       9.2840      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5412      1.00000
      2      -6.6590      1.00000
      3      -5.3003      1.00000
      4      -3.4204      1.00000
      5      -1.0392      1.00000
      6       1.6004      1.00000
      7       3.5970     -0.02044
      8       4.5083     -0.00000
      9       5.0948     -0.00000
     10       5.9347     -0.00000
     11       6.9631     -0.00000
     12       7.4536     -0.00000
     13       7.8200     -0.00000
     14       8.1565     -0.00000
     15       8.2538     -0.00000
     16       9.2840      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5412      1.00000
      2      -6.6590      1.00000
      3      -5.3003      1.00000
      4      -3.4204      1.00000
      5      -1.0392      1.00000
      6       1.6004      1.00000
      7       3.5970     -0.02044
      8       4.5083     -0.00000
      9       5.0948     -0.00000
     10       5.9347     -0.00000
     11       6.9631     -0.00000
     12       7.4536     -0.00000
     13       7.8200     -0.00000
     14       8.1565     -0.00000
     15       8.2538     -0.00000
     16       9.2840      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5412      1.00000
      2      -6.6590      1.00000
      3      -5.3003      1.00000
      4      -3.4204      1.00000
      5      -1.0392      1.00000
      6       1.6004      1.00000
      7       3.5970     -0.02044
      8       4.5083     -0.00000
      9       5.0948     -0.00000
     10       5.9347     -0.00000
     11       6.9631     -0.00000
     12       7.4536     -0.00000
     13       7.8200     -0.00000
     14       8.1565     -0.00000
     15       8.2538     -0.00000
     16       9.2840      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5412      1.00000
      2      -6.6590      1.00000
      3      -5.3003      1.00000
      4      -3.4204      1.00000
      5      -1.0392      1.00000
      6       1.6004      1.00000
      7       3.5970     -0.02044
      8       4.5083     -0.00000
      9       5.0948     -0.00000
     10       5.9347     -0.00000
     11       6.9631     -0.00000
     12       7.4536     -0.00000
     13       7.8200     -0.00000
     14       8.1565     -0.00000
     15       8.2538     -0.00000
     16       9.2840      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5412      1.00000
      2      -6.6590      1.00000
      3      -5.3003      1.00000
      4      -3.4204      1.00000
      5      -1.0392      1.00000
      6       1.6004      1.00000
      7       3.5970     -0.02044
      8       4.5083     -0.00000
      9       5.0948     -0.00000
     10       5.9347     -0.00000
     11       6.9631     -0.00000
     12       7.4536     -0.00000
     13       7.8200     -0.00000
     14       8.1565     -0.00000
     15       8.2538     -0.00000
     16       9.2840      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7056      1.00000
      2      -3.8191      1.00000
      3      -2.4606      1.00000
      4      -0.9458      1.00000
      5      -0.6925      1.00000
      6      -0.0614      1.00000
      7       1.2915      1.00000
      8       2.1907      1.00000
      9       3.3284      0.24813
     10       4.4781     -0.00000
     11       5.3990     -0.00000
     12       6.2839     -0.00000
     13       7.1175     -0.00000
     14       7.7084     -0.00000
     15       8.1232     -0.00000
     16       8.5745     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7056      1.00000
      2      -3.8191      1.00000
      3      -2.4606      1.00000
      4      -0.9458      1.00000
      5      -0.6925      1.00000
      6      -0.0614      1.00000
      7       1.2915      1.00000
      8       2.1907      1.00000
      9       3.3284      0.24813
     10       4.4781     -0.00000
     11       5.3990     -0.00000
     12       6.2839     -0.00000
     13       7.1175     -0.00000
     14       7.7084     -0.00000
     15       8.1232     -0.00000
     16       8.5745     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7056      1.00000
      2      -3.8191      1.00000
      3      -2.4606      1.00000
      4      -0.9458      1.00000
      5      -0.6925      1.00000
      6      -0.0614      1.00000
      7       1.2915      1.00000
      8       2.1907      1.00000
      9       3.3284      0.24813
     10       4.4781     -0.00000
     11       5.3990     -0.00000
     12       6.2839     -0.00000
     13       7.1175     -0.00000
     14       7.7084     -0.00000
     15       8.1232     -0.00000
     16       8.5745     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7056      1.00000
      2      -3.8191      1.00000
      3      -2.4606      1.00000
      4      -0.9458      1.00000
      5      -0.6925      1.00000
      6      -0.0614      1.00000
      7       1.2915      1.00000
      8       2.1907      1.00000
      9       3.3284      0.24813
     10       4.4781     -0.00000
     11       5.3990     -0.00000
     12       6.2839     -0.00000
     13       7.1175     -0.00000
     14       7.7084     -0.00000
     15       8.1232     -0.00000
     16       8.5745     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7056      1.00000
      2      -3.8191      1.00000
      3      -2.4606      1.00000
      4      -0.9458      1.00000
      5      -0.6925      1.00000
      6      -0.0614      1.00000
      7       1.2915      1.00000
      8       2.1907      1.00000
      9       3.3284      0.24813
     10       4.4781     -0.00000
     11       5.3990     -0.00000
     12       6.2839     -0.00000
     13       7.1175     -0.00000
     14       7.7084     -0.00000
     15       8.1232     -0.00000
     16       8.5745     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7056      1.00000
      2      -3.8191      1.00000
      3      -2.4606      1.00000
      4      -0.9458      1.00000
      5      -0.6925      1.00000
      6      -0.0614      1.00000
      7       1.2915      1.00000
      8       2.1907      1.00000
      9       3.3284      0.24813
     10       4.4781     -0.00000
     11       5.3990     -0.00000
     12       6.2839     -0.00000
     13       7.1175     -0.00000
     14       7.7084     -0.00000
     15       8.1232     -0.00000
     16       8.5745     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1861      1.00000
      2      -4.2961      1.00000
      3      -2.9307      1.00000
      4      -1.0831      1.00000
      5       1.0987      1.00000
      6       2.1448      1.00000
      7       2.3095      1.00000
      8       3.0003      1.03413
      9       3.4816     -0.03178
     10       4.2431     -0.00000
     11       4.4896     -0.00000
     12       4.8498     -0.00000
     13       6.2167     -0.00000
     14       6.8507     -0.00000
     15       7.1679     -0.00000
     16       8.6448     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1861      1.00000
      2      -4.2961      1.00000
      3      -2.9307      1.00000
      4      -1.0831      1.00000
      5       1.0987      1.00000
      6       2.1448      1.00000
      7       2.3095      1.00000
      8       3.0003      1.03413
      9       3.4816     -0.03178
     10       4.2431     -0.00000
     11       4.4896     -0.00000
     12       4.8498     -0.00000
     13       6.2167     -0.00000
     14       6.8507     -0.00000
     15       7.1679     -0.00000
     16       8.6436     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1861      1.00000
      2      -4.2961      1.00000
      3      -2.9307      1.00000
      4      -1.0831      1.00000
      5       1.0987      1.00000
      6       2.1448      1.00000
      7       2.3095      1.00000
      8       3.0003      1.03413
      9       3.4816     -0.03178
     10       4.2431     -0.00000
     11       4.4896     -0.00000
     12       4.8498     -0.00000
     13       6.2167     -0.00000
     14       6.8507     -0.00000
     15       7.1679     -0.00000
     16       8.6429     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9027      1.00000
      2      -1.8793      1.00000
      3      -1.0345      1.00000
      4      -0.9970      1.00000
      5       0.0948      1.00000
      6       0.4645      1.00000
      7       1.7615      1.00000
      8       1.9149      1.00000
      9       2.5517      1.00000
     10       2.5881      1.00001
     11       4.2036     -0.00000
     12       5.0210     -0.00000
     13       5.2221     -0.00000
     14       6.1525     -0.00000
     15       7.0444     -0.00000
     16       7.3283     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9027      1.00000
      2      -1.8793      1.00000
      3      -1.0345      1.00000
      4      -0.9970      1.00000
      5       0.0948      1.00000
      6       0.4645      1.00000
      7       1.7615      1.00000
      8       1.9149      1.00000
      9       2.5517      1.00000
     10       2.5881      1.00001
     11       4.2036     -0.00000
     12       5.0210     -0.00000
     13       5.2221     -0.00000
     14       6.1525     -0.00000
     15       7.0444     -0.00000
     16       7.3283     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9027      1.00000
      2      -1.8793      1.00000
      3      -1.0345      1.00000
      4      -0.9970      1.00000
      5       0.0948      1.00000
      6       0.4645      1.00000
      7       1.7615      1.00000
      8       1.9149      1.00000
      9       2.5517      1.00000
     10       2.5881      1.00001
     11       4.2036     -0.00000
     12       5.0210     -0.00000
     13       5.2221     -0.00000
     14       6.1525     -0.00000
     15       7.0444     -0.00000
     16       7.3283     -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
  8.066  13.769   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.498  -0.000  -0.003   0.000  -0.000  -0.010   0.000
  0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.468  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.498  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.210 -61.540   0.000  -0.150  -0.000  -0.000  -0.012   0.000
-61.540  32.873  -0.000   0.071   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.071  -0.000  -0.000  -0.321   0.000   0.000
 -0.150   0.071  -0.000   1.772   0.000   0.000  -0.271  -0.000
 -0.000   0.000  -0.000   0.000   2.071   0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000   0.000   0.050   0.000  -0.000
 -0.012   0.008   0.000  -0.271  -0.000   0.000   0.042   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.062   0.033   0.000   0.004  -0.000  -0.000  -0.000   0.000
  0.033  -0.017  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000
  0.004  -0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     57.8224: real time     58.0429
    FORNL :  cpu time      0.2282: real time      0.2299
    FORCOR:  cpu time      1.2533: real time      1.2563
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.275E-06 0.274E-05 0.181E+03   0.506E-13 0.259E-13 -.180E+03   0.249E-06 -.307E-05 -.118E+01
   0.100E-05 0.521E-06 0.897E+02   -.656E-14 0.352E-14 -.896E+02   -.885E-06 -.330E-06 0.174E-01
   0.429E-05 0.339E-05 -.638E+00   -.127E-12 -.799E-13 0.680E+00   -.490E-05 -.352E-05 -.478E-01
   0.701E-05 0.403E-05 -.915E+02   0.126E-12 0.736E-13 0.912E+02   -.786E-05 -.492E-05 0.353E+00
   0.246E-05 -.149E-05 -.178E+03   -.390E-13 -.197E-13 0.178E+03   -.282E-05 0.211E-05 0.858E+00
 -----------------------------------------------------------------------------------------------
   0.154E-04 0.968E-05 -.101E-02   0.439E-14 0.346E-14 -.568E-13   -.162E-04 -.972E-05 -.153E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.154795
      0.00000      0.00000      2.33311         0.000000      0.000000      0.151964
      1.42873      0.82488      4.68514        -0.000000     -0.000000     -0.004459
      2.85746      1.64976      7.02999        -0.000000     -0.000001     -0.004240
      0.00000      0.00000      9.43329        -0.000000      0.000001      0.011531
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.002577


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82698933 eV

  energy  without entropy=      -13.82416958  energy(sigma->0) =      -13.82604941
 
 d Force = 0.9822530E-04[ 0.450E-04, 0.151E-03]  d Energy = 0.7216430E-04 0.261E-04
 d Force = 0.2342831E+01[ 0.234E+01, 0.235E+01]  d Ewald  = 0.2342831E+01-0.707E-07


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


    POTLOK:  cpu time      1.2536: real time      1.2566


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.824E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  32.8928
 eigenvalue spectrum of G is 32.8928


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


    WAVPRE:  cpu time      0.0039: real time      0.0394
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.2551: real time      1.2581
    EDDIAG:  cpu time     78.4728: real time     78.7835
    CHARGE:  cpu time      0.0966: real time      0.0971
 writing wavefunctions
     LOOP+:  cpu time   1094.9153: real time   1099.4254


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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time     78.4041: real time     78.7100
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.7609: real time     80.1250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7383181E-03  (-0.4999369E-03)
 number of electron      15.0000000 magnetization      -0.0074291
 augmentation part       -0.0006820 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.41356244
  -Hartree energ DENC   =      -682.77006176
  -exchange      EXHF   =        33.17749353
  -V(xc)+E(xc)   XCENC  =       -83.57672030
  PAW double counting   =     99843.35650806   -99742.39058498
  entropy T*S    EENTRO =        -0.00293300
  eigenvalues    EBANDS =       -34.61492153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82624434 eV

  energy without entropy =      -13.82331134  energy(sigma->0) =      -13.82526667
  exchange ACFDT corr.  =        -0.00969662  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.8007: real time      0.8025
    TRIAL :  cpu time     78.4784: real time     78.7800
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0967: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time     79.8358: real time     80.1412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2997327E-03  (-0.2979116E-03)
 number of electron      15.0000000 magnetization      -0.0074502
 augmentation part       -0.0006825 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.41356244
  -Hartree energ DENC   =      -682.41362020
  -exchange      EXHF   =        33.17589280
  -V(xc)+E(xc)   XCENC  =       -83.57729672
  PAW double counting   =     99835.67403591   -99734.70806301
  entropy T*S    EENTRO =        -0.00293616
  eigenvalues    EBANDS =       -34.96950654
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82654407 eV

  energy without entropy =      -13.82360791  energy(sigma->0) =      -13.82556535
  exchange ACFDT corr.  =        -0.00972207  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7977: real time      0.7994
    TRIAL :  cpu time     78.3261: real time     78.6262
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.6808: real time     79.9845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2137889E-03  (-0.1897861E-03)
 number of electron      15.0000000 magnetization      -0.0074777
 augmentation part       -0.0006829 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.41356244
  -Hartree energ DENC   =      -682.23118409
  -exchange      EXHF   =        33.17467605
  -V(xc)+E(xc)   XCENC  =       -83.57773860
  PAW double counting   =     99831.57575211   -99730.60977487
  entropy T*S    EENTRO =        -0.00291797
  eigenvalues    EBANDS =       -35.15049899
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82675786 eV

  energy without entropy =      -13.82383990  energy(sigma->0) =      -13.82578521
  exchange ACFDT corr.  =        -0.00969607  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7970: real time      0.7988
    TRIAL :  cpu time     78.3546: real time     78.6554
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     79.7088: real time     80.0133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307809E-03  (-0.1032991E-03)
 number of electron      15.0000000 magnetization      -0.0075080
 augmentation part       -0.0006845 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.41356244
  -Hartree energ DENC   =      -682.30861501
  -exchange      EXHF   =        33.17440158
  -V(xc)+E(xc)   XCENC  =       -83.57784059
  PAW double counting   =     99833.31294199   -99732.34706528
  entropy T*S    EENTRO =        -0.00290648
  eigenvalues    EBANDS =       -35.07274004
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82688864 eV

  energy without entropy =      -13.82398216  energy(sigma->0) =      -13.82591982
  exchange ACFDT corr.  =        -0.00968271  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7986: real time      0.8004
    TRIAL :  cpu time     78.5445: real time     78.8449
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0975: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.9008: real time     80.2049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6354423E-04  (-0.4021575E-04)
 number of electron      15.0000000 magnetization      -0.0075395
 augmentation part       -0.0006851 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.41356244
  -Hartree energ DENC   =      -682.41413755
  -exchange      EXHF   =        33.17457199
  -V(xc)+E(xc)   XCENC  =       -83.57778325
  PAW double counting   =     99836.79202003   -99735.82615409
  entropy T*S    EENTRO =        -0.00290838
  eigenvalues    EBANDS =       -34.96750951
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82695219 eV

  energy without entropy =      -13.82404381  energy(sigma->0) =      -13.82598273
  exchange ACFDT corr.  =        -0.00966527  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7971: real time      0.7989
    TRIAL :  cpu time     78.3598: real time     78.6604
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.7146: real time     80.0189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3027211E-04  (-0.2716650E-04)
 number of electron      15.0000000 magnetization      -0.0075716
 augmentation part       -0.0006833 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.41356244
  -Hartree energ DENC   =      -682.41345873
  -exchange      EXHF   =        33.17469650
  -V(xc)+E(xc)   XCENC  =       -83.57774482
  PAW double counting   =     99841.80350777   -99740.83763230
  entropy T*S    EENTRO =        -0.00291443
  eigenvalues    EBANDS =       -34.96838919
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82698246 eV

  energy without entropy =      -13.82406803  energy(sigma->0) =      -13.82601099
  exchange ACFDT corr.  =        -0.00964536  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7970: real time      0.7987
    TRIAL :  cpu time     78.3844: real time     78.6817
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.7386: real time     80.0397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1645184E-04  (-0.1160145E-04)
 number of electron      15.0000000 magnetization      -0.0076042
 augmentation part       -0.0006794 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.41356244
  -Hartree energ DENC   =      -682.36760738
  -exchange      EXHF   =        33.17472702
  -V(xc)+E(xc)   XCENC  =       -83.57773701
  PAW double counting   =     99848.31248981   -99747.34665988
  entropy T*S    EENTRO =        -0.00291639
  eigenvalues    EBANDS =       -35.01424373
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82699891 eV

  energy without entropy =      -13.82408252  energy(sigma->0) =      -13.82602678
  exchange ACFDT corr.  =        -0.00963662  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7969: real time      0.7987
    TRIAL :  cpu time     78.3750: real time     78.6734
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time     78.3343: real time     78.6364
    CHARGE:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time    158.0634: real time    158.6678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9013432E-05  (-0.8728491E-05)
 number of electron      15.0000000 magnetization      -0.0076371
 augmentation part       -0.0006745 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.41356244
  -Hartree energ DENC   =      -682.35928372
  -exchange      EXHF   =        33.17482601
  -V(xc)+E(xc)   XCENC  =       -83.57771705
  PAW double counting   =     99855.50046413   -99754.53463110
  entropy T*S    EENTRO =        -0.00291375
  eigenvalues    EBANDS =       -35.02264602
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82700793 eV

  energy without entropy =      -13.82409418  energy(sigma->0) =      -13.82603668
  exchange ACFDT corr.  =        -0.00962858  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9721


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8950       2 -69.7767       3 -69.8622       4 -69.7842       5 -69.9353
 
 
 
 E-fermi :   3.2640     XC(G=0):  -5.1327     alpha+bet : -8.9779

 Fermi energy:         3.2639577830

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8296      1.00000
      2      -9.9571      1.00000
      3      -8.6193      1.00000
      4      -6.7534      1.00000
      5      -4.3982      1.00000
      6      -1.6160      1.00000
      7       1.5099      1.00000
      8       4.5643     -0.00000
      9       5.4095     -0.00000
     10       7.9184     -0.00000
     11       7.9541     -0.00000
     12      11.8852      0.00000
     13      12.1485      0.00000
     14      16.1225      0.00000
     15      16.1274      0.00000
     16      16.1307      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3599      1.00000
      2      -9.4862      1.00000
      3      -8.1457      1.00000
      4      -6.2763      1.00000
      5      -3.9127      1.00000
      6      -1.1436      1.00000
      7       1.9874      1.00000
      8       4.9726     -0.00000
      9       5.8009     -0.00000
     10       8.2874     -0.00000
     11       8.3213     -0.00000
     12      11.4052      0.00000
     13      11.8519      0.00000
     14      12.2859      0.00000
     15      12.6571      0.00000
     16      13.1921      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3599      1.00000
      2      -9.4862      1.00000
      3      -8.1457      1.00000
      4      -6.2763      1.00000
      5      -3.9127      1.00000
      6      -1.1436      1.00000
      7       1.9874      1.00000
      8       4.9726     -0.00000
      9       5.8009     -0.00000
     10       8.2874     -0.00000
     11       8.3213     -0.00000
     12      11.4052      0.00000
     13      11.8519      0.00000
     14      12.2859      0.00000
     15      12.6571      0.00000
     16      13.1921      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3599      1.00000
      2      -9.4862      1.00000
      3      -8.1457      1.00000
      4      -6.2763      1.00000
      5      -3.9127      1.00000
      6      -1.1436      1.00000
      7       1.9874      1.00000
      8       4.9726     -0.00000
      9       5.8009     -0.00000
     10       8.2874     -0.00000
     11       8.3213     -0.00000
     12      11.4052      0.00000
     13      11.8519      0.00000
     14      12.2859      0.00000
     15      12.6571      0.00000
     16      13.1921      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -8.0721      1.00000
      3      -6.7227      1.00000
      4      -4.8440      1.00000
      5      -2.4632      1.00000
      6       0.2624      1.00000
      7       3.3250      0.24543
      8       5.6718     -0.00000
      9       6.5433     -0.00000
     10       6.8949     -0.00000
     11       7.0546     -0.00000
     12       8.0782     -0.00000
     13       9.3994      0.00000
     14       9.5705      0.00000
     15       9.7946      0.00000
     16      11.5524      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -8.0721      1.00000
      3      -6.7227      1.00000
      4      -4.8440      1.00000
      5      -2.4632      1.00000
      6       0.2624      1.00000
      7       3.3250      0.24543
      8       5.6718     -0.00000
      9       6.5433     -0.00000
     10       6.8949     -0.00000
     11       7.0546     -0.00000
     12       8.0782     -0.00000
     13       9.3994      0.00000
     14       9.5705      0.00000
     15       9.7946      0.00000
     16      11.5515      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9497      1.00000
      2      -8.0721      1.00000
      3      -6.7227      1.00000
      4      -4.8440      1.00000
      5      -2.4632      1.00000
      6       0.2624      1.00000
      7       3.3250      0.24543
      8       5.6718     -0.00000
      9       6.5433     -0.00000
     10       6.8949     -0.00000
     11       7.0546     -0.00000
     12       8.0782     -0.00000
     13       9.3994      0.00000
     14       9.5705      0.00000
     15       9.7946      0.00000
     16      11.5509      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.7074      1.00000
      3      -4.3452      1.00000
      4      -2.4686      1.00000
      5      -0.1855      1.00000
      6       0.9329      1.00000
      7       1.8688      1.00000
      8       2.8305      1.00459
      9       3.4004      0.04317
     10       5.0935     -0.00000
     11       5.7262     -0.00000
     12       7.2690     -0.00000
     13       8.2858     -0.00000
     14       8.9438      0.00000
     15       9.5732      0.00000
     16      10.6622      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.7074      1.00000
      3      -4.3452      1.00000
      4      -2.4686      1.00000
      5      -0.1855      1.00000
      6       0.9329      1.00000
      7       1.8688      1.00000
      8       2.8305      1.00459
      9       3.4004      0.04317
     10       5.0935     -0.00000
     11       5.7262     -0.00000
     12       7.2690     -0.00000
     13       8.2858     -0.00000
     14       8.9438      0.00000
     15       9.5732      0.00000
     16      10.6622      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5914      1.00000
      2      -5.7074      1.00000
      3      -4.3452      1.00000
      4      -2.4686      1.00000
      5      -0.1855      1.00000
      6       0.9329      1.00000
      7       1.8688      1.00000
      8       2.8305      1.00459
      9       3.4004      0.04317
     10       5.0935     -0.00000
     11       5.7262     -0.00000
     12       7.2690     -0.00000
     13       8.2858     -0.00000
     14       8.9438      0.00000
     15       9.5732      0.00000
     16      10.6622      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2857      1.00000
      2      -3.2594      1.00000
      3      -2.4073      1.00000
      4      -2.3935      1.00000
      5      -1.2727      1.00000
      6      -0.8871      1.00000
      7       0.6677      1.00000
      8       1.4017      1.00000
      9       3.3348      0.21679
     10       3.4808     -0.03248
     11       5.6639     -0.00000
     12       5.9984     -0.00000
     13       8.3202     -0.00000
     14       8.8027      0.00000
     15      10.2794      0.00000
     16      10.5133      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2857      1.00000
      2      -3.2594      1.00000
      3      -2.4073      1.00000
      4      -2.3935      1.00000
      5      -1.2727      1.00000
      6      -0.8871      1.00000
      7       0.6677      1.00000
      8       1.4017      1.00000
      9       3.3348      0.21679
     10       3.4808     -0.03248
     11       5.6639     -0.00000
     12       5.9984     -0.00000
     13       8.3202     -0.00000
     14       8.8027      0.00000
     15      10.2794      0.00000
     16      10.5133      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2857      1.00000
      2      -3.2594      1.00000
      3      -2.4073      1.00000
      4      -2.3935      1.00000
      5      -1.2727      1.00000
      6      -0.8871      1.00000
      7       0.6677      1.00000
      8       1.4017      1.00000
      9       3.3348      0.21678
     10       3.4808     -0.03248
     11       5.6639     -0.00000
     12       5.9984     -0.00000
     13       8.3202     -0.00000
     14       8.8027      0.00000
     15      10.2794      0.00000
     16      10.5133      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4203      1.00000
      2      -8.5439      1.00000
      3      -7.1976      1.00000
      4      -5.3218      1.00000
      5      -2.9449      1.00000
      6      -0.2018      1.00000
      7       2.9083      1.01579
      8       5.7384     -0.00000
      9       6.5659     -0.00000
     10       8.5815     -0.00000
     11       8.7160     -0.00000
     12       9.3429      0.00000
     13       9.4661      0.00000
     14       9.7337      0.00000
     15       9.9262      0.00000
     16      10.6349      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4203      1.00000
      2      -8.5439      1.00000
      3      -7.1976      1.00000
      4      -5.3218      1.00000
      5      -2.9449      1.00000
      6      -0.2018      1.00000
      7       2.9083      1.01579
      8       5.7384     -0.00000
      9       6.5659     -0.00000
     10       8.5815     -0.00000
     11       8.7160     -0.00000
     12       9.3429      0.00000
     13       9.4661      0.00000
     14       9.7337      0.00000
     15       9.9262      0.00000
     16      10.6350      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4203      1.00000
      2      -8.5439      1.00000
      3      -7.1976      1.00000
      4      -5.3218      1.00000
      5      -2.9449      1.00000
      6      -0.2018      1.00000
      7       2.9083      1.01579
      8       5.7384     -0.00000
      9       6.5659     -0.00000
     10       8.5815     -0.00000
     11       8.7160     -0.00000
     12       9.3429      0.00000
     13       9.4661      0.00000
     14       9.7337      0.00000
     15       9.9262      0.00000
     16      10.6349      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5382      1.00000
      2      -6.6557      1.00000
      3      -5.2979      1.00000
      4      -3.4158      1.00000
      5      -1.0411      1.00000
      6       1.6006      1.00000
      7       3.5985     -0.01890
      8       4.5099     -0.00000
      9       5.0934     -0.00000
     10       5.9369     -0.00000
     11       6.9639     -0.00000
     12       7.4584     -0.00000
     13       7.8209     -0.00000
     14       8.1584     -0.00000
     15       8.2542     -0.00000
     16       9.2852      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5382      1.00000
      2      -6.6557      1.00000
      3      -5.2979      1.00000
      4      -3.4158      1.00000
      5      -1.0411      1.00000
      6       1.6006      1.00000
      7       3.5985     -0.01890
      8       4.5099     -0.00000
      9       5.0934     -0.00000
     10       5.9369     -0.00000
     11       6.9639     -0.00000
     12       7.4584     -0.00000
     13       7.8209     -0.00000
     14       8.1584     -0.00000
     15       8.2542     -0.00000
     16       9.2852      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5382      1.00000
      2      -6.6557      1.00000
      3      -5.2979      1.00000
      4      -3.4158      1.00000
      5      -1.0411      1.00000
      6       1.6006      1.00000
      7       3.5985     -0.01890
      8       4.5099     -0.00000
      9       5.0934     -0.00000
     10       5.9369     -0.00000
     11       6.9639     -0.00000
     12       7.4584     -0.00000
     13       7.8209     -0.00000
     14       8.1584     -0.00000
     15       8.2542     -0.00000
     16       9.2852      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5382      1.00000
      2      -6.6557      1.00000
      3      -5.2979      1.00000
      4      -3.4158      1.00000
      5      -1.0411      1.00000
      6       1.6006      1.00000
      7       3.5985     -0.01890
      8       4.5099     -0.00000
      9       5.0934     -0.00000
     10       5.9369     -0.00000
     11       6.9639     -0.00000
     12       7.4584     -0.00000
     13       7.8209     -0.00000
     14       8.1584     -0.00000
     15       8.2542     -0.00000
     16       9.2921      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5382      1.00000
      2      -6.6557      1.00000
      3      -5.2979      1.00000
      4      -3.4158      1.00000
      5      -1.0411      1.00000
      6       1.6006      1.00000
      7       3.5985     -0.01890
      8       4.5099     -0.00000
      9       5.0934     -0.00000
     10       5.9369     -0.00000
     11       6.9639     -0.00000
     12       7.4584     -0.00000
     13       7.8209     -0.00000
     14       8.1584     -0.00000
     15       8.2542     -0.00000
     16       9.2852      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5382      1.00000
      2      -6.6557      1.00000
      3      -5.2979      1.00000
      4      -3.4158      1.00000
      5      -1.0411      1.00000
      6       1.6006      1.00000
      7       3.5985     -0.01890
      8       4.5099     -0.00000
      9       5.0934     -0.00000
     10       5.9369     -0.00000
     11       6.9639     -0.00000
     12       7.4584     -0.00000
     13       7.8209     -0.00000
     14       8.1584     -0.00000
     15       8.2542     -0.00000
     16       9.2852      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7025      1.00000
      2      -3.8156      1.00000
      3      -2.4577      1.00000
      4      -0.9426      1.00000
      5      -0.6873      1.00000
      6      -0.0580      1.00000
      7       1.2936      1.00000
      8       2.1912      1.00000
      9       3.3352      0.21372
     10       4.4789     -0.00000
     11       5.3988     -0.00000
     12       6.2852     -0.00000
     13       7.1190     -0.00000
     14       7.7069     -0.00000
     15       8.1218     -0.00000
     16       8.5756     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7025      1.00000
      2      -3.8156      1.00000
      3      -2.4577      1.00000
      4      -0.9426      1.00000
      5      -0.6873      1.00000
      6      -0.0580      1.00000
      7       1.2936      1.00000
      8       2.1912      1.00000
      9       3.3352      0.21372
     10       4.4789     -0.00000
     11       5.3988     -0.00000
     12       6.2852     -0.00000
     13       7.1190     -0.00000
     14       7.7069     -0.00000
     15       8.1218     -0.00000
     16       8.5756     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7025      1.00000
      2      -3.8156      1.00000
      3      -2.4577      1.00000
      4      -0.9426      1.00000
      5      -0.6873      1.00000
      6      -0.0580      1.00000
      7       1.2936      1.00000
      8       2.1912      1.00000
      9       3.3352      0.21372
     10       4.4789     -0.00000
     11       5.3988     -0.00000
     12       6.2852     -0.00000
     13       7.1190     -0.00000
     14       7.7069     -0.00000
     15       8.1218     -0.00000
     16       8.5756     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7025      1.00000
      2      -3.8156      1.00000
      3      -2.4577      1.00000
      4      -0.9426      1.00000
      5      -0.6873      1.00000
      6      -0.0580      1.00000
      7       1.2936      1.00000
      8       2.1912      1.00000
      9       3.3352      0.21372
     10       4.4789     -0.00000
     11       5.3988     -0.00000
     12       6.2852     -0.00000
     13       7.1190     -0.00000
     14       7.7069     -0.00000
     15       8.1218     -0.00000
     16       8.5756     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7025      1.00000
      2      -3.8156      1.00000
      3      -2.4577      1.00000
      4      -0.9426      1.00000
      5      -0.6873      1.00000
      6      -0.0580      1.00000
      7       1.2936      1.00000
      8       2.1912      1.00000
      9       3.3352      0.21372
     10       4.4789     -0.00000
     11       5.3988     -0.00000
     12       6.2852     -0.00000
     13       7.1190     -0.00000
     14       7.7069     -0.00000
     15       8.1218     -0.00000
     16       8.5756     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7025      1.00000
      2      -3.8156      1.00000
      3      -2.4577      1.00000
      4      -0.9426      1.00000
      5      -0.6873      1.00000
      6      -0.0580      1.00000
      7       1.2936      1.00000
      8       2.1912      1.00000
      9       3.3352      0.21372
     10       4.4789     -0.00000
     11       5.3988     -0.00000
     12       6.2852     -0.00000
     13       7.1190     -0.00000
     14       7.7069     -0.00000
     15       8.1218     -0.00000
     16       8.5756     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1830      1.00000
      2      -4.2927      1.00000
      3      -2.9281      1.00000
      4      -1.0777      1.00000
      5       1.0977      1.00000
      6       2.1469      1.00000
      7       2.3124      1.00000
      8       3.0028      1.03474
      9       3.4845     -0.03291
     10       4.2448     -0.00000
     11       4.4918     -0.00000
     12       4.8525     -0.00000
     13       6.2214     -0.00000
     14       6.8544     -0.00000
     15       7.1641     -0.00000
     16       8.6451     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1830      1.00000
      2      -4.2927      1.00000
      3      -2.9281      1.00000
      4      -1.0777      1.00000
      5       1.0977      1.00000
      6       2.1469      1.00000
      7       2.3124      1.00000
      8       3.0028      1.03474
      9       3.4845     -0.03291
     10       4.2448     -0.00000
     11       4.4918     -0.00000
     12       4.8525     -0.00000
     13       6.2214     -0.00000
     14       6.8544     -0.00000
     15       7.1641     -0.00000
     16       8.6558     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1830      1.00000
      2      -4.2927      1.00000
      3      -2.9281      1.00000
      4      -1.0777      1.00000
      5       1.0977      1.00000
      6       2.1469      1.00000
      7       2.3124      1.00000
      8       3.0028      1.03474
      9       3.4845     -0.03291
     10       4.2448     -0.00000
     11       4.4918     -0.00000
     12       4.8525     -0.00000
     13       6.2214     -0.00000
     14       6.8544     -0.00000
     15       7.1641     -0.00000
     16       8.6453     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8998      1.00000
      2      -1.8761      1.00000
      3      -1.0312      1.00000
      4      -0.9933      1.00000
      5       0.0976      1.00000
      6       0.4673      1.00000
      7       1.7644      1.00000
      8       1.9195      1.00000
      9       2.5569      1.00000
     10       2.5912      1.00001
     11       4.2048     -0.00000
     12       5.0225     -0.00000
     13       5.2197     -0.00000
     14       6.1565     -0.00000
     15       7.0464     -0.00000
     16       7.3277     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8998      1.00000
      2      -1.8761      1.00000
      3      -1.0312      1.00000
      4      -0.9933      1.00000
      5       0.0976      1.00000
      6       0.4673      1.00000
      7       1.7644      1.00000
      8       1.9195      1.00000
      9       2.5569      1.00000
     10       2.5912      1.00001
     11       4.2048     -0.00000
     12       5.0225     -0.00000
     13       5.2197     -0.00000
     14       6.1565     -0.00000
     15       7.0464     -0.00000
     16       7.3277     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8998      1.00000
      2      -1.8761      1.00000
      3      -1.0312      1.00000
      4      -0.9933      1.00000
      5       0.0976      1.00000
      6       0.4673      1.00000
      7       1.7644      1.00000
      8       1.9195      1.00000
      9       2.5569      1.00000
     10       2.5912      1.00001
     11       4.2048     -0.00000
     12       5.0225     -0.00000
     13       5.2197     -0.00000
     14       6.1565     -0.00000
     15       7.0464     -0.00000
     16       7.3277     -0.00000
 Fermi energy:         3.2639577830

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8324      1.00000
      2      -9.9598      1.00000
      3      -8.6222      1.00000
      4      -6.7582      1.00000
      5      -4.4017      1.00000
      6      -1.6190      1.00000
      7       1.5053      1.00000
      8       4.5622     -0.00000
      9       5.4091     -0.00000
     10       7.9174     -0.00000
     11       7.9525     -0.00000
     12      11.8841      0.00000
     13      12.1471      0.00000
     14      16.1207      0.00000
     15      16.1269      0.00000
     16      16.1308      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3627      1.00000
      2      -9.4890      1.00000
      3      -8.1486      1.00000
      4      -6.2812      1.00000
      5      -3.9163      1.00000
      6      -1.1466      1.00000
      7       1.9827      1.00000
      8       4.9705     -0.00000
      9       5.8005     -0.00000
     10       8.2863     -0.00000
     11       8.3198     -0.00000
     12      11.4034      0.00000
     13      11.8502      0.00000
     14      12.2847      0.00000
     15      12.6553      0.00000
     16      13.1904      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3627      1.00000
      2      -9.4890      1.00000
      3      -8.1486      1.00000
      4      -6.2812      1.00000
      5      -3.9163      1.00000
      6      -1.1466      1.00000
      7       1.9827      1.00000
      8       4.9705     -0.00000
      9       5.8005     -0.00000
     10       8.2863     -0.00000
     11       8.3198     -0.00000
     12      11.4034      0.00000
     13      11.8502      0.00000
     14      12.2847      0.00000
     15      12.6553      0.00000
     16      13.1904      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3627      1.00000
      2      -9.4890      1.00000
      3      -8.1486      1.00000
      4      -6.2812      1.00000
      5      -3.9163      1.00000
      6      -1.1466      1.00000
      7       1.9827      1.00000
      8       4.9705     -0.00000
      9       5.8005     -0.00000
     10       8.2863     -0.00000
     11       8.3198     -0.00000
     12      11.4034      0.00000
     13      11.8502      0.00000
     14      12.2847      0.00000
     15      12.6553      0.00000
     16      13.1903      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9526      1.00000
      2      -8.0749      1.00000
      3      -6.7258      1.00000
      4      -4.8492      1.00000
      5      -2.4669      1.00000
      6       0.2593      1.00000
      7       3.3205      0.26088
      8       5.6696     -0.00000
      9       6.5412     -0.00000
     10       6.8925     -0.00000
     11       7.0540     -0.00000
     12       8.0755     -0.00000
     13       9.3975      0.00000
     14       9.5681      0.00000
     15       9.7915      0.00000
     16      11.5493      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9526      1.00000
      2      -8.0749      1.00000
      3      -6.7258      1.00000
      4      -4.8492      1.00000
      5      -2.4669      1.00000
      6       0.2593      1.00000
      7       3.3205      0.26088
      8       5.6696     -0.00000
      9       6.5412     -0.00000
     10       6.8925     -0.00000
     11       7.0540     -0.00000
     12       8.0755     -0.00000
     13       9.3975      0.00000
     14       9.5681      0.00000
     15       9.7915      0.00000
     16      11.5480      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9526      1.00000
      2      -8.0749      1.00000
      3      -6.7258      1.00000
      4      -4.8492      1.00000
      5      -2.4669      1.00000
      6       0.2593      1.00000
      7       3.3205      0.26088
      8       5.6696     -0.00000
      9       6.5412     -0.00000
     10       6.8925     -0.00000
     11       7.0540     -0.00000
     12       8.0755     -0.00000
     13       9.3975      0.00000
     14       9.5681      0.00000
     15       9.7915      0.00000
     16      11.6605      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5943      1.00000
      2      -5.7103      1.00000
      3      -4.3486      1.00000
      4      -2.4746      1.00000
      5      -0.1895      1.00000
      6       0.9303      1.00000
      7       1.8661      1.00000
      8       2.8275      1.00435
      9       3.3962      0.05080
     10       5.0869     -0.00000
     11       5.7222     -0.00000
     12       7.2651     -0.00000
     13       8.2837     -0.00000
     14       8.9434      0.00000
     15       9.5706      0.00000
     16      10.6602      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5943      1.00000
      2      -5.7103      1.00000
      3      -4.3486      1.00000
      4      -2.4746      1.00000
      5      -0.1895      1.00000
      6       0.9303      1.00000
      7       1.8661      1.00000
      8       2.8275      1.00435
      9       3.3962      0.05080
     10       5.0869     -0.00000
     11       5.7222     -0.00000
     12       7.2651     -0.00000
     13       8.2837     -0.00000
     14       8.9434      0.00000
     15       9.5706      0.00000
     16      10.6603      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5943      1.00000
      2      -5.7103      1.00000
      3      -4.3486      1.00000
      4      -2.4746      1.00000
      5      -0.1895      1.00000
      6       0.9303      1.00000
      7       1.8661      1.00000
      8       2.8275      1.00435
      9       3.3962      0.05080
     10       5.0869     -0.00000
     11       5.7222     -0.00000
     12       7.2651     -0.00000
     13       8.2837     -0.00000
     14       8.9434      0.00000
     15       9.5706      0.00000
     16      10.6602      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2887      1.00000
      2      -3.2622      1.00000
      3      -2.4106      1.00000
      4      -2.3964      1.00000
      5      -1.2765      1.00000
      6      -0.8905      1.00000
      7       0.6624      1.00000
      8       1.3936      1.00000
      9       3.3279      0.24011
     10       3.4782     -0.03181
     11       5.6597     -0.00000
     12       5.9962     -0.00000
     13       8.3162     -0.00000
     14       8.8001      0.00000
     15      10.2774      0.00000
     16      10.5111      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2887      1.00000
      2      -3.2622      1.00000
      3      -2.4106      1.00000
      4      -2.3964      1.00000
      5      -1.2765      1.00000
      6      -0.8905      1.00000
      7       0.6624      1.00000
      8       1.3936      1.00000
      9       3.3279      0.24011
     10       3.4782     -0.03181
     11       5.6597     -0.00000
     12       5.9962     -0.00000
     13       8.3162     -0.00000
     14       8.8001      0.00000
     15      10.2774      0.00000
     16      10.5111      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2887      1.00000
      2      -3.2622      1.00000
      3      -2.4106      1.00000
      4      -2.3964      1.00000
      5      -1.2765      1.00000
      6      -0.8905      1.00000
      7       0.6624      1.00000
      8       1.3936      1.00000
      9       3.3279      0.24011
     10       3.4782     -0.03181
     11       5.6597     -0.00000
     12       5.9962     -0.00000
     13       8.3162     -0.00000
     14       8.8001      0.00000
     15      10.2774      0.00000
     16      10.5111      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4231      1.00000
      2      -8.5467      1.00000
      3      -7.2006      1.00000
      4      -5.3269      1.00000
      5      -2.9486      1.00000
      6      -0.2049      1.00000
      7       2.9037      1.01492
      8       5.7362     -0.00000
      9       6.5654     -0.00000
     10       8.5795     -0.00000
     11       8.7148     -0.00000
     12       9.3410      0.00000
     13       9.4639      0.00000
     14       9.7317      0.00000
     15       9.9246      0.00000
     16      10.6325      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4231      1.00000
      2      -8.5467      1.00000
      3      -7.2006      1.00000
      4      -5.3269      1.00000
      5      -2.9486      1.00000
      6      -0.2049      1.00000
      7       2.9037      1.01492
      8       5.7362     -0.00000
      9       6.5654     -0.00000
     10       8.5795     -0.00000
     11       8.7148     -0.00000
     12       9.3410      0.00000
     13       9.4639      0.00000
     14       9.7317      0.00000
     15       9.9246      0.00000
     16      10.6327      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4231      1.00000
      2      -8.5467      1.00000
      3      -7.2006      1.00000
      4      -5.3269      1.00000
      5      -2.9486      1.00000
      6      -0.2049      1.00000
      7       2.9037      1.01492
      8       5.7362     -0.00000
      9       6.5654     -0.00000
     10       8.5795     -0.00000
     11       8.7148     -0.00000
     12       9.3410      0.00000
     13       9.4639      0.00000
     14       9.7317      0.00000
     15       9.9246      0.00000
     16      10.6326      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5410      1.00000
      2      -6.6586      1.00000
      3      -5.3010      1.00000
      4      -3.4213      1.00000
      5      -1.0450      1.00000
      6       1.5977      1.00000
      7       3.5957     -0.01948
      8       4.5072     -0.00000
      9       5.0896     -0.00000
     10       5.9338     -0.00000
     11       6.9617     -0.00000
     12       7.4535     -0.00000
     13       7.8187     -0.00000
     14       8.1570     -0.00000
     15       8.2527     -0.00000
     16       9.2829      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5410      1.00000
      2      -6.6586      1.00000
      3      -5.3010      1.00000
      4      -3.4213      1.00000
      5      -1.0450      1.00000
      6       1.5977      1.00000
      7       3.5957     -0.01948
      8       4.5072     -0.00000
      9       5.0896     -0.00000
     10       5.9338     -0.00000
     11       6.9617     -0.00000
     12       7.4535     -0.00000
     13       7.8187     -0.00000
     14       8.1570     -0.00000
     15       8.2527     -0.00000
     16       9.2829      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5410      1.00000
      2      -6.6586      1.00000
      3      -5.3010      1.00000
      4      -3.4213      1.00000
      5      -1.0450      1.00000
      6       1.5977      1.00000
      7       3.5957     -0.01948
      8       4.5072     -0.00000
      9       5.0896     -0.00000
     10       5.9338     -0.00000
     11       6.9617     -0.00000
     12       7.4535     -0.00000
     13       7.8187     -0.00000
     14       8.1570     -0.00000
     15       8.2527     -0.00000
     16       9.2829      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5410      1.00000
      2      -6.6586      1.00000
      3      -5.3010      1.00000
      4      -3.4213      1.00000
      5      -1.0450      1.00000
      6       1.5977      1.00000
      7       3.5957     -0.01948
      8       4.5072     -0.00000
      9       5.0896     -0.00000
     10       5.9338     -0.00000
     11       6.9617     -0.00000
     12       7.4535     -0.00000
     13       7.8187     -0.00000
     14       8.1570     -0.00000
     15       8.2527     -0.00000
     16       9.2829      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5410      1.00000
      2      -6.6586      1.00000
      3      -5.3010      1.00000
      4      -3.4213      1.00000
      5      -1.0450      1.00000
      6       1.5977      1.00000
      7       3.5957     -0.01948
      8       4.5072     -0.00000
      9       5.0896     -0.00000
     10       5.9338     -0.00000
     11       6.9617     -0.00000
     12       7.4535     -0.00000
     13       7.8187     -0.00000
     14       8.1570     -0.00000
     15       8.2527     -0.00000
     16       9.2829      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5410      1.00000
      2      -6.6586      1.00000
      3      -5.3010      1.00000
      4      -3.4213      1.00000
      5      -1.0450      1.00000
      6       1.5977      1.00000
      7       3.5957     -0.01948
      8       4.5072     -0.00000
      9       5.0896     -0.00000
     10       5.9338     -0.00000
     11       6.9617     -0.00000
     12       7.4535     -0.00000
     13       7.8187     -0.00000
     14       8.1570     -0.00000
     15       8.2527     -0.00000
     16       9.2829      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7053      1.00000
      2      -3.8185      1.00000
      3      -2.4611      1.00000
      4      -0.9456      1.00000
      5      -0.6929      1.00000
      6      -0.0611      1.00000
      7       1.2905      1.00000
      8       2.1869      1.00000
      9       3.3280      0.23788
     10       4.4757     -0.00000
     11       5.3948     -0.00000
     12       6.2829     -0.00000
     13       7.1165     -0.00000
     14       7.7038     -0.00000
     15       8.1189     -0.00000
     16       8.5730     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7053      1.00000
      2      -3.8185      1.00000
      3      -2.4611      1.00000
      4      -0.9456      1.00000
      5      -0.6929      1.00000
      6      -0.0611      1.00000
      7       1.2905      1.00000
      8       2.1869      1.00000
      9       3.3280      0.23788
     10       4.4757     -0.00000
     11       5.3948     -0.00000
     12       6.2829     -0.00000
     13       7.1165     -0.00000
     14       7.7038     -0.00000
     15       8.1189     -0.00000
     16       8.5730     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7053      1.00000
      2      -3.8185      1.00000
      3      -2.4611      1.00000
      4      -0.9456      1.00000
      5      -0.6929      1.00000
      6      -0.0611      1.00000
      7       1.2905      1.00000
      8       2.1869      1.00000
      9       3.3280      0.23788
     10       4.4757     -0.00000
     11       5.3948     -0.00000
     12       6.2829     -0.00000
     13       7.1165     -0.00000
     14       7.7038     -0.00000
     15       8.1189     -0.00000
     16       8.5730     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7053      1.00000
      2      -3.8185      1.00000
      3      -2.4611      1.00000
      4      -0.9456      1.00000
      5      -0.6929      1.00000
      6      -0.0611      1.00000
      7       1.2905      1.00000
      8       2.1869      1.00000
      9       3.3280      0.23788
     10       4.4757     -0.00000
     11       5.3948     -0.00000
     12       6.2829     -0.00000
     13       7.1165     -0.00000
     14       7.7038     -0.00000
     15       8.1189     -0.00000
     16       8.5730     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7053      1.00000
      2      -3.8185      1.00000
      3      -2.4611      1.00000
      4      -0.9456      1.00000
      5      -0.6929      1.00000
      6      -0.0611      1.00000
      7       1.2905      1.00000
      8       2.1869      1.00000
      9       3.3280      0.23788
     10       4.4757     -0.00000
     11       5.3948     -0.00000
     12       6.2829     -0.00000
     13       7.1165     -0.00000
     14       7.7038     -0.00000
     15       8.1189     -0.00000
     16       8.5730     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7053      1.00000
      2      -3.8185      1.00000
      3      -2.4611      1.00000
      4      -0.9456      1.00000
      5      -0.6929      1.00000
      6      -0.0611      1.00000
      7       1.2905      1.00000
      8       2.1869      1.00000
      9       3.3280      0.23788
     10       4.4757     -0.00000
     11       5.3948     -0.00000
     12       6.2829     -0.00000
     13       7.1165     -0.00000
     14       7.7038     -0.00000
     15       8.1189     -0.00000
     16       8.5730     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1858      1.00000
      2      -4.2956      1.00000
      3      -2.9313      1.00000
      4      -1.0836      1.00000
      5       1.0939      1.00000
      6       2.1445      1.00000
      7       2.3098      1.00000
      8       3.0005      1.03451
      9       3.4821     -0.03234
     10       4.2425     -0.00000
     11       4.4877     -0.00000
     12       4.8491     -0.00000
     13       6.2166     -0.00000
     14       6.8490     -0.00000
     15       7.1605     -0.00000
     16       8.6408     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1858      1.00000
      2      -4.2956      1.00000
      3      -2.9313      1.00000
      4      -1.0836      1.00000
      5       1.0939      1.00000
      6       2.1445      1.00000
      7       2.3098      1.00000
      8       3.0005      1.03451
      9       3.4821     -0.03234
     10       4.2425     -0.00000
     11       4.4877     -0.00000
     12       4.8491     -0.00000
     13       6.2166     -0.00000
     14       6.8490     -0.00000
     15       7.1605     -0.00000
     16       8.6397     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1858      1.00000
      2      -4.2956      1.00000
      3      -2.9313      1.00000
      4      -1.0836      1.00000
      5       1.0939      1.00000
      6       2.1445      1.00000
      7       2.3098      1.00000
      8       3.0005      1.03451
      9       3.4821     -0.03234
     10       4.2425     -0.00000
     11       4.4877     -0.00000
     12       4.8491     -0.00000
     13       6.2166     -0.00000
     14       6.8490     -0.00000
     15       7.1605     -0.00000
     16       8.6391     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9026      1.00000
      2      -1.8789      1.00000
      3      -1.0339      1.00000
      4      -0.9964      1.00000
      5       0.0942      1.00000
      6       0.4642      1.00000
      7       1.7616      1.00000
      8       1.9148      1.00000
      9       2.5515      1.00000
     10       2.5881      1.00001
     11       4.2018     -0.00000
     12       5.0179     -0.00000
     13       5.2169     -0.00000
     14       6.1511     -0.00000
     15       7.0428     -0.00000
     16       7.3254     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9026      1.00000
      2      -1.8789      1.00000
      3      -1.0339      1.00000
      4      -0.9964      1.00000
      5       0.0942      1.00000
      6       0.4642      1.00000
      7       1.7616      1.00000
      8       1.9148      1.00000
      9       2.5515      1.00000
     10       2.5881      1.00001
     11       4.2018     -0.00000
     12       5.0179     -0.00000
     13       5.2169     -0.00000
     14       6.1511     -0.00000
     15       7.0428     -0.00000
     16       7.3254     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9026      1.00000
      2      -1.8789      1.00000
      3      -1.0339      1.00000
      4      -0.9964      1.00000
      5       0.0942      1.00000
      6       0.4642      1.00000
      7       1.7616      1.00000
      8       1.9148      1.00000
      9       2.5515      1.00000
     10       2.5881      1.00001
     11       4.2018     -0.00000
     12       5.0179     -0.00000
     13       5.2169     -0.00000
     14       6.1511     -0.00000
     15       7.0428     -0.00000
     16       7.3254     -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
  8.066  13.769  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.769  23.497  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.468  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.769  23.498   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.181 -61.525   0.000  -0.150  -0.000  -0.000  -0.012   0.000
-61.525  32.865  -0.000   0.070   0.000   0.000   0.008  -0.000
  0.000  -0.000   2.070  -0.000  -0.000  -0.321   0.000   0.000
 -0.150   0.070  -0.000   1.774   0.000   0.000  -0.272  -0.000
 -0.000   0.000  -0.000   0.000   2.070   0.000  -0.000  -0.321
 -0.000   0.000  -0.321   0.000   0.000   0.050   0.000  -0.000
 -0.012   0.008   0.000  -0.272  -0.000   0.000   0.042   0.000
  0.000  -0.000   0.000  -0.000  -0.321  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.064   0.034   0.000   0.004  -0.000  -0.000  -0.001   0.000
  0.034  -0.018  -0.000  -0.002   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000  -0.000
  0.004  -0.002   0.000  -0.002  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     57.8011: real time     58.0089
    FORNL :  cpu time      0.2285: real time      0.2302
    FORCOR:  cpu time      1.2574: real time      1.2606
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.742E-07 0.194E-05 0.181E+03   0.508E-13 0.262E-13 -.180E+03   -.198E-06 -.224E-05 -.118E+01
   0.163E-05 0.207E-05 0.896E+02   -.497E-14 0.260E-15 -.895E+02   -.175E-05 -.216E-05 0.312E-01
   0.574E-05 0.619E-05 -.642E+00   -.132E-12 -.782E-13 0.688E+00   -.651E-05 -.659E-05 -.477E-01
   0.103E-04 0.924E-05 -.914E+02   0.127E-12 0.758E-13 0.911E+02   -.117E-04 -.115E-04 0.346E+00
   0.415E-05 0.219E-05 -.178E+03   -.364E-13 -.206E-13 0.178E+03   -.474E-05 -.178E-05 0.859E+00
 -----------------------------------------------------------------------------------------------
   0.237E-04 0.232E-04 -.138E-02   0.439E-14 0.346E-14 0.000E+00   -.249E-04 -.243E-04 0.593E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000001     -0.154430
      0.00000      0.00000      2.33311         0.000000      0.000000      0.153357
      1.42873      0.82488      4.68727        -0.000001     -0.000000     -0.001767
      2.85746      1.64976      7.03410        -0.000001     -0.000002     -0.000704
      0.00000      0.00000      9.43832         0.000000      0.000001      0.003544
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.004514


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82700793 eV

  energy  without entropy=      -13.82409418  energy(sigma->0) =      -13.82603668
 
 d Force = 0.2105569E-04[ 0.111E-04, 0.310E-04]  d Energy = 0.1860034E-04 0.246E-05
 d Force = 0.1268521E+01[ 0.127E+01, 0.127E+01]  d Ewald  = 0.1268521E+01-0.817E-08


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


    POTLOK:  cpu time      1.2569: real time      1.2601


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.781E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.9203
 eigenvalue spectrum of G is  4.9203


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    777.1232: real time    780.2956
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    59634. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1470. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       8671. kBytes
   wavefun   :       8721. kBytes
   fock_wrk  :       3095. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    26536.521
                            User time (sec):    24738.900
                          System time (sec):     1797.620
                         Elapsed time (sec):    26647.151
  
                   Maximum memory used (kb):      274396.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       314427
                          Major page faults:            0
                 Voluntary context switches:         1084
