 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.21  09:35:28
 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      0.2487: real time      0.2494
 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      0.0014: 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      0.8297: real time      0.8324
    SETDIJ:  cpu time      0.8009: real time      0.8025
    TRIAL :  cpu time     79.0133: real time     79.3146
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0814: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time     80.7301: real time     81.0368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283392E+02  (-0.1553222E+00)
 number of electron      15.0000000 magnetization      -0.0000208
 augmentation part       -0.2073189 magnetization      -0.0000132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.64045844
  -exchange      EXHF   =        33.25950067
  -V(xc)+E(xc)   XCENC  =       -83.63555133
  PAW double counting   =       429.89739580     -328.95951724
  entropy T*S    EENTRO =        -0.00259818
  eigenvalues    EBANDS =       -33.95056912
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.83392302 eV

  energy without entropy =      -12.83132484  energy(sigma->0) =      -12.83305696
  exchange ACFDT corr.  =        -0.01007992  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4606: real time      0.4623
    SETDIJ:  cpu time      0.8004: real time      0.8023
    TRIAL :  cpu time     79.0588: real time     79.3715
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0814: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time     80.4027: real time     80.7194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433688E+00  (-0.1926950E+00)
 number of electron      15.0000000 magnetization      -0.0000227
 augmentation part       -0.1795595 magnetization      -0.0000120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.14717774
  -exchange      EXHF   =        33.26433802
  -V(xc)+E(xc)   XCENC  =       -83.61010172
  PAW double counting   =       634.58869868     -533.63176499
  entropy T*S    EENTRO =        -0.00151042
  eigenvalues    EBANDS =       -34.63751507
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.97729186 eV

  energy without entropy =      -12.97578144  energy(sigma->0) =      -12.97678839
  exchange ACFDT corr.  =        -0.00983247  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4605: real time      0.4619
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time     79.1793: real time     79.4867
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0816: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time     80.5200: real time     80.8311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1729827E+00  (-0.1731286E+00)
 number of electron      15.0000000 magnetization      -0.0000270
 augmentation part       -0.1509665 magnetization      -0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.81003959
  -exchange      EXHF   =        33.27484563
  -V(xc)+E(xc)   XCENC  =       -83.57584267
  PAW double counting   =      1234.91421041    -1133.93357334
  entropy T*S    EENTRO =        -0.00076577
  eigenvalues    EBANDS =       -35.21719370
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15027453 eV

  energy without entropy =      -13.14950876  energy(sigma->0) =      -13.15001927
  exchange ACFDT corr.  =        -0.00884414  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4600: real time      0.4614
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time     78.4318: real time     78.7164
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0823: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time     79.7727: real time     80.0607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547480E+00  (-0.1434906E+00)
 number of electron      15.0000000 magnetization      -0.0000338
 augmentation part       -0.1249401 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.73787874
  -exchange      EXHF   =        33.28854429
  -V(xc)+E(xc)   XCENC  =       -83.54490096
  PAW double counting   =      2620.08664876    -2519.08689495
  entropy T*S    EENTRO =        -0.00047524
  eigenvalues    EBANDS =       -35.50860435
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.30502257 eV

  energy without entropy =      -13.30454733  energy(sigma->0) =      -13.30486415
  exchange ACFDT corr.  =        -0.00810525  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7965: real time      0.7982
    TRIAL :  cpu time     77.6414: real time     77.9273
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0846: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time     78.9819: real time     79.2714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297167E+00  (-0.1189568E+00)
 number of electron      15.0000000 magnetization      -0.0000420
 augmentation part       -0.1023993 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.81128118
  -exchange      EXHF   =        33.30111171
  -V(xc)+E(xc)   XCENC  =       -83.52434455
  PAW double counting   =      5244.04732519    -5143.03766592
  entropy T*S    EENTRO =        -0.00052492
  eigenvalues    EBANDS =       -35.60823844
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.43473927 eV

  energy without entropy =      -13.43421435  energy(sigma->0) =      -13.43456430
  exchange ACFDT corr.  =        -0.00782827  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time     77.8485: real time     78.1432
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0847: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time     79.1890: real time     79.4872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082641E+00  (-0.9709934E-01)
 number of electron      15.0000000 magnetization      -0.0000494
 augmentation part       -0.0829196 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.92246129
  -exchange      EXHF   =        33.30897738
  -V(xc)+E(xc)   XCENC  =       -83.51569387
  PAW double counting   =      9486.83130109    -9385.82124649
  entropy T*S    EENTRO =        -0.00075511
  eigenvalues    EBANDS =       -35.62218440
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.54300334 eV

  energy without entropy =      -13.54224824  energy(sigma->0) =      -13.54275164
  exchange ACFDT corr.  =        -0.00786046  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time     77.8221: real time     78.1173
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0802: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time     79.1566: real time     79.4554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8781472E-01  (-0.7532895E-01)
 number of electron      15.0000000 magnetization      -0.0000542
 augmentation part       -0.0656998 magnetization       0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.01095391
  -exchange      EXHF   =        33.31108923
  -V(xc)+E(xc)   XCENC  =       -83.51613002
  PAW double counting   =     15612.14117976   -15511.13774551
  entropy T*S    EENTRO =        -0.00105169
  eigenvalues    EBANDS =       -35.61633166
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.63081806 eV

  energy without entropy =      -13.62976637  energy(sigma->0) =      -13.63046750
  exchange ACFDT corr.  =        -0.00797702  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time     77.7157: real time     78.0057
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0804: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time     79.0521: real time     79.3455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6722867E-01  (-0.5495407E-01)
 number of electron      15.0000000 magnetization      -0.0000560
 augmentation part       -0.0501909 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.04527997
  -exchange      EXHF   =        33.30895854
  -V(xc)+E(xc)   XCENC  =       -83.52086984
  PAW double counting   =     23789.41918053   -23688.42542056
  entropy T*S    EENTRO =        -0.00135133
  eigenvalues    EBANDS =       -35.63239289
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69804673 eV

  energy without entropy =      -13.69669539  energy(sigma->0) =      -13.69759628
  exchange ACFDT corr.  =        -0.00815656  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.8001: real time      0.8018
    TRIAL :  cpu time     77.8629: real time     78.1483
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0801: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time     79.2015: real time     79.4906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4835203E-01  (-0.3767123E-01)
 number of electron      15.0000000 magnetization      -0.0000553
 augmentation part       -0.0364000 magnetization       0.0000080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.03859886
  -exchange      EXHF   =        33.30533443
  -V(xc)+E(xc)   XCENC  =       -83.52565736
  PAW double counting   =     34047.93955878   -33946.95499475
  entropy T*S    EENTRO =        -0.00162048
  eigenvalues    EBANDS =       -35.66951883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.74639876 eV

  energy without entropy =      -13.74477828  energy(sigma->0) =      -13.74585860
  exchange ACFDT corr.  =        -0.00833458  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     77.9708: real time     78.2595
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0799: real time      0.0803
    --------------------------------------------
      LOOP:  cpu time     79.3077: real time     79.5999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3261797E-01  (-0.2386902E-01)
 number of electron      15.0000000 magnetization      -0.0000534
 augmentation part       -0.0247669 magnetization       0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.03598781
  -exchange      EXHF   =        33.30248504
  -V(xc)+E(xc)   XCENC  =       -83.52830650
  PAW double counting   =     46049.30090949   -45948.32322075
  entropy T*S    EENTRO =        -0.00184416
  eigenvalues    EBANDS =       -35.69210487
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77901673 eV

  energy without entropy =      -13.77717257  energy(sigma->0) =      -13.77840201
  exchange ACFDT corr.  =        -0.00854538  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     78.4116: real time     78.7040
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0804: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time     79.7491: real time     80.0450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024417E-01  (-0.1369480E-01)
 number of electron      15.0000000 magnetization      -0.0000515
 augmentation part       -0.0156623 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.05894014
  -exchange      EXHF   =        33.30112723
  -V(xc)+E(xc)   XCENC  =       -83.52896982
  PAW double counting   =     58855.94610998   -58754.97307764
  entropy T*S    EENTRO =        -0.00202296
  eigenvalues    EBANDS =       -35.68249552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.79926090 eV

  energy without entropy =      -13.79723794  energy(sigma->0) =      -13.79858658
  exchange ACFDT corr.  =        -0.00872926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     78.0675: real time     78.3567
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0800: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time     79.4061: real time     79.6988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132355E-01  (-0.7035489E-02)
 number of electron      15.0000000 magnetization      -0.0000505
 augmentation part       -0.0090800 magnetization      -0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.08920145
  -exchange      EXHF   =        33.30071651
  -V(xc)+E(xc)   XCENC  =       -83.52896592
  PAW double counting   =     71145.94778682   -71044.97814502
  entropy T*S    EENTRO =        -0.00216493
  eigenvalues    EBANDS =       -35.65958159
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81058446 eV

  energy without entropy =      -13.80841952  energy(sigma->0) =      -13.80986281
  exchange ACFDT corr.  =        -0.00888762  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     77.7919: real time     78.0768
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0801: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time     79.1300: real time     79.4184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5641975E-02  (-0.3208083E-02)
 number of electron      15.0000000 magnetization      -0.0000505
 augmentation part       -0.0046655 magnetization      -0.0000124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.10662958
  -exchange      EXHF   =        33.30050757
  -V(xc)+E(xc)   XCENC  =       -83.52934131
  PAW double counting   =     81721.37259974   -81620.40590613
  entropy T*S    EENTRO =        -0.00227788
  eigenvalues    EBANDS =       -35.64412093
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81622643 eV

  energy without entropy =      -13.81394855  energy(sigma->0) =      -13.81546714
  exchange ACFDT corr.  =        -0.00918187  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.8002: real time      0.8019
    TRIAL :  cpu time     77.7074: real time     77.9953
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0801: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time     79.0468: real time     79.3383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2473695E-02  (-0.1284895E-02)
 number of electron      15.0000000 magnetization      -0.0000518
 augmentation part       -0.0019072 magnetization      -0.0000146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11180562
  -exchange      EXHF   =        33.30020759
  -V(xc)+E(xc)   XCENC  =       -83.53024291
  PAW double counting   =     89897.11165165   -89796.14773453
  entropy T*S    EENTRO =        -0.00236718
  eigenvalues    EBANDS =       -35.63732758
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81870013 eV

  energy without entropy =      -13.81633295  energy(sigma->0) =      -13.81791107
  exchange ACFDT corr.  =        -0.00941924  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     77.8212: real time     78.1111
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0812: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time     79.1603: real time     79.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9429637E-03  (-0.4673515E-03)
 number of electron      15.0000000 magnetization      -0.0000541
 augmentation part       -0.0003245 magnetization      -0.0000148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11370652
  -exchange      EXHF   =        33.29993016
  -V(xc)+E(xc)   XCENC  =       -83.53125106
  PAW double counting   =     95573.20547782   -95472.24381930
  entropy T*S    EENTRO =        -0.00243710
  eigenvalues    EBANDS =       -35.63273616
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81964309 eV

  energy without entropy =      -13.81720599  energy(sigma->0) =      -13.81883072
  exchange ACFDT corr.  =        -0.00945839  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7998: real time      0.8014
    TRIAL :  cpu time     77.6395: real time     77.9269
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0810: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time     78.9797: real time     79.2706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3303452E-03  (-0.1868385E-03)
 number of electron      15.0000000 magnetization      -0.0000571
 augmentation part        0.0004744 magnetization      -0.0000138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11656776
  -exchange      EXHF   =        33.29984712
  -V(xc)+E(xc)   XCENC  =       -83.53197006
  PAW double counting   =     99056.67706776   -98955.71692352
  entropy T*S    EENTRO =        -0.00249178
  eigenvalues    EBANDS =       -35.62781903
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81997344 eV

  energy without entropy =      -13.81748166  energy(sigma->0) =      -13.81914284
  exchange ACFDT corr.  =        -0.00949073  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time     78.3746: real time     78.6670
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0811: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time     79.7133: real time     80.0092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1381321E-03  (-0.1090601E-03)
 number of electron      15.0000000 magnetization      -0.0000603
 augmentation part        0.0007835 magnetization      -0.0000123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.11972136
  -exchange      EXHF   =        33.29997045
  -V(xc)+E(xc)   XCENC  =       -83.53233563
  PAW double counting   =    100888.50434186  -100787.54482449
  entropy T*S    EENTRO =        -0.00253490
  eigenvalues    EBANDS =       -35.62387977
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82011157 eV

  energy without entropy =      -13.81757667  energy(sigma->0) =      -13.81926660
  exchange ACFDT corr.  =        -0.00951723  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time     78.2300: real time     78.5198
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0806: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time     79.5690: real time     79.8624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9175643E-04  (-0.8631100E-04)
 number of electron      15.0000000 magnetization      -0.0000639
 augmentation part        0.0008135 magnetization      -0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12188940
  -exchange      EXHF   =        33.30021647
  -V(xc)+E(xc)   XCENC  =       -83.53247882
  PAW double counting   =    101631.87848007  -101530.91943067
  entropy T*S    EENTRO =        -0.00256920
  eigenvalues    EBANDS =       -35.62139524
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82020332 eV

  energy without entropy =      -13.81763412  energy(sigma->0) =      -13.81934692
  exchange ACFDT corr.  =        -0.00953923  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7976: real time      0.7991
    TRIAL :  cpu time     78.0584: real time     78.3488
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0809: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time     79.3959: real time     79.6897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7900059E-04  (-0.7227395E-04)
 number of electron      15.0000000 magnetization      -0.0000677
 augmentation part        0.0007060 magnetization      -0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12317819
  -exchange      EXHF   =        33.30049909
  -V(xc)+E(xc)   XCENC  =       -83.53253562
  PAW double counting   =    101749.89568881  -101648.93675872
  entropy T*S    EENTRO =        -0.00259670
  eigenvalues    EBANDS =       -35.62025765
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82028232 eV

  energy without entropy =      -13.81768562  energy(sigma->0) =      -13.81941676
  exchange ACFDT corr.  =        -0.00955773  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.8031: real time      0.8047
    TRIAL :  cpu time     77.9749: real time     78.2628
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0809: real time      0.0814
    --------------------------------------------
      LOOP:  cpu time     79.3177: real time     79.6091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6808696E-04  (-0.5828897E-04)
 number of electron      15.0000000 magnetization      -0.0000718
 augmentation part        0.0005471 magnetization      -0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12426953
  -exchange      EXHF   =        33.30077179
  -V(xc)+E(xc)   XCENC  =       -83.53257322
  PAW double counting   =    101561.10293732  -101460.14396175
  entropy T*S    EENTRO =        -0.00261894
  eigenvalues    EBANDS =       -35.61948748
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82035041 eV

  energy without entropy =      -13.81773147  energy(sigma->0) =      -13.81947743
  exchange ACFDT corr.  =        -0.00957330  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time     78.2407: real time     78.5277
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0813: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time     79.5791: real time     79.8696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5550648E-04  (-0.4518177E-04)
 number of electron      15.0000000 magnetization      -0.0000762
 augmentation part        0.0003849 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12543973
  -exchange      EXHF   =        33.30101881
  -V(xc)+E(xc)   XCENC  =       -83.53260888
  PAW double counting   =    101256.54019247  -101155.58120691
  entropy T*S    EENTRO =        -0.00263712
  eigenvalues    EBANDS =       -35.61857190
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82040592 eV

  energy without entropy =      -13.81776879  energy(sigma->0) =      -13.81952688
  exchange ACFDT corr.  =        -0.00958654  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time     78.0598: real time     78.3449
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0816: real time      0.0821
    --------------------------------------------
      LOOP:  cpu time     79.3987: real time     79.6873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4333799E-04  (-0.3432679E-04)
 number of electron      15.0000000 magnetization      -0.0000810
 augmentation part        0.0002431 magnetization      -0.0000106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12649922
  -exchange      EXHF   =        33.30123945
  -V(xc)+E(xc)   XCENC  =       -83.53263878
  PAW double counting   =    100940.53481180  -100839.57578826
  entropy T*S    EENTRO =        -0.00265217
  eigenvalues    EBANDS =       -35.61776628
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82044926 eV

  energy without entropy =      -13.81779709  energy(sigma->0) =      -13.81956520
  exchange ACFDT corr.  =        -0.00959794  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.8001: real time      0.8019
    TRIAL :  cpu time     78.0613: real time     78.3471
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0828: real time      0.0833
    --------------------------------------------
      LOOP:  cpu time     79.4029: real time     79.6923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3320273E-04  (-0.2609886E-04)
 number of electron      15.0000000 magnetization      -0.0000861
 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   =      -704.12735498
  -exchange      EXHF   =        33.30143711
  -V(xc)+E(xc)   XCENC  =       -83.53265878
  PAW double counting   =    100663.91685555  -100562.95777537
  entropy T*S    EENTRO =        -0.00266475
  eigenvalues    EBANDS =       -35.61716298
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82048246 eV

  energy without entropy =      -13.81781771  energy(sigma->0) =      -13.81959421
  exchange ACFDT corr.  =        -0.00960789  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.8003: real time      0.8021
    TRIAL :  cpu time     77.8779: real time     78.1644
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0849: real time      0.0854
    --------------------------------------------
      LOOP:  cpu time     79.2227: real time     79.5129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2549475E-04  (-0.2021741E-04)
 number of electron      15.0000000 magnetization      -0.0000914
 augmentation part        0.0000464 magnetization      -0.0000097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12807268
  -exchange      EXHF   =        33.30161451
  -V(xc)+E(xc)   XCENC  =       -83.53267177
  PAW double counting   =    100447.13972454  -100346.18062181
  entropy T*S    EENTRO =        -0.00267539
  eigenvalues    EBANDS =       -35.61664516
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82050795 eV

  energy without entropy =      -13.81783256  energy(sigma->0) =      -13.81961616
  exchange ACFDT corr.  =        -0.00961642  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     77.9927: real time     78.2886
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0853: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time     79.3357: real time     79.6351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987571E-04  (-0.1603612E-04)
 number of electron      15.0000000 magnetization      -0.0000969
 augmentation part       -0.0000133 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12871634
  -exchange      EXHF   =        33.30177305
  -V(xc)+E(xc)   XCENC  =       -83.53268378
  PAW double counting   =    100290.23497214  -100189.27584959
  entropy T*S    EENTRO =        -0.00268449
  eigenvalues    EBANDS =       -35.61617707
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82052783 eV

  energy without entropy =      -13.81784333  energy(sigma->0) =      -13.81963300
  exchange ACFDT corr.  =        -0.00962389  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     78.1517: real time     78.4875
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0856: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time     79.4956: real time     79.8349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582628E-04  (-0.1297183E-04)
 number of electron      15.0000000 magnetization      -0.0001024
 augmentation part       -0.0000533 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.12928178
  -exchange      EXHF   =        33.30191403
  -V(xc)+E(xc)   XCENC  =       -83.53269780
  PAW double counting   =    100184.41708723  -100083.45795229
  entropy T*S    EENTRO =        -0.00269235
  eigenvalues    EBANDS =       -35.61575772
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82054366 eV

  energy without entropy =      -13.81785131  energy(sigma->0) =      -13.81964621
  exchange ACFDT corr.  =        -0.00963048  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4586
    SETDIJ:  cpu time      0.7996: real time      0.8015
    TRIAL :  cpu time     77.8469: real time     78.1903
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0855: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time     79.1905: real time     79.5381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280304E-04  (-0.1063444E-04)
 number of electron      15.0000000 magnetization      -0.0001080
 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   =      -704.12975823
  -exchange      EXHF   =        33.30203905
  -V(xc)+E(xc)   XCENC  =       -83.53271338
  PAW double counting   =    100118.17685641  -100017.21774133
  entropy T*S    EENTRO =        -0.00269919
  eigenvalues    EBANDS =       -35.61537578
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82055646 eV

  energy without entropy =      -13.81785727  energy(sigma->0) =      -13.81965673
  exchange ACFDT corr.  =        -0.00963634  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4587
    SETDIJ:  cpu time      0.7993: real time      0.8012
    TRIAL :  cpu time     77.8574: real time     78.1993
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0850: real time      0.0855
    --------------------------------------------
      LOOP:  cpu time     79.2004: real time     79.5464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047043E-04  (-0.8769120E-05)
 number of electron      15.0000000 magnetization      -0.0001135
 augmentation part       -0.0000944 magnetization      -0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.13013155
  -exchange      EXHF   =        33.30215013
  -V(xc)+E(xc)   XCENC  =       -83.53272910
  PAW double counting   =    100079.96925943   -99979.01015177
  entropy T*S    EENTRO =        -0.00270520
  eigenvalues    EBANDS =       -35.61509405
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82056693 eV

  energy without entropy =      -13.81786173  energy(sigma->0) =      -13.81966520
  exchange ACFDT corr.  =        -0.00964160  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4585
    SETDIJ:  cpu time      0.7992: real time      0.8011
    TRIAL :  cpu time     77.8000: real time     78.1421
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.9337: real time     78.2297
    CHARGE:  cpu time      0.0847: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time    157.0762: real time    157.7184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8606101E-05  (-0.7242472E-05)
 number of electron      15.0000000 magnetization      -0.0001190
 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   =      -704.13043809
  -exchange      EXHF   =        33.30233899
  -V(xc)+E(xc)   XCENC  =       -83.53274397
  PAW double counting   =    100060.07227137   -99959.11317583
  entropy T*S    EENTRO =        -0.00271050
  eigenvalues    EBANDS =       -35.61486248
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82057553 eV

  energy without entropy =      -13.81786504  energy(sigma->0) =      -13.81967204
  exchange ACFDT corr.  =        -0.00964630  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9742


 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 -69.7912       3 -69.8596       4 -69.7917       5 -69.8976
 
 
 
 E-fermi :   3.2730     XC(G=0):  -5.1153     alpha+bet : -8.9779

 Fermi energy:         3.2729828590

 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      -8.6713      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      12.0094      0.00000
     13      12.0906      0.00000
     14      16.2882      0.00000
     15      16.4777      0.00000
     16      16.5041      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       5.8253     -0.00000
     10       8.3109     -0.00000
     11       8.3714     -0.00000
     12      11.3347      0.00000
     13      12.0319      0.00000
     14      12.2500      0.00000
     15      12.6536      0.00000
     16      13.0022      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       5.8253     -0.00000
     10       8.3107     -0.00000
     11       8.3715     -0.00000
     12      11.3354      0.00000
     13      12.0258      0.00000
     14      12.2589      0.00000
     15      12.6103      0.00000
     16      13.0650      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       5.8253     -0.00000
     10       8.3109     -0.00000
     11       8.3714     -0.00000
     12      11.3353      0.00000
     13      12.0588      0.00000
     14      12.0986      0.00000
     15      12.6433      0.00000
     16      13.1225      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      -4.8348      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       7.0725     -0.00000
     12       8.0203     -0.00000
     13       9.4555      0.00000
     14       9.6591      0.00000
     15       9.7366      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       9.4602      0.00000
     14       9.6363      0.00000
     15       9.7640      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       9.4534      0.00000
     14       9.6974      0.00000
     15       9.7161      0.00000
     16      11.5883      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6826      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      0.23829
     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       9.6931      0.00000
     16      10.8067      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      0.23809
     10       5.0924     -0.00000
     11       5.8177     -0.00000
     12       7.3228     -0.00000
     13       8.7008      0.00000
     14       8.7359      0.00000
     15      10.1570      0.00000
     16      10.4106      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      0.23734
     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      -2.5140      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      0.07187
     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      -3.3527      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      0.07177
     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      0.07083
     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       6.5899     -0.00000
     10       8.5626     -0.00000
     11       8.6892     -0.00000
     12       9.3308      0.00000
     13       9.5393      0.00000
     14       9.5995      0.00000
     15       9.8250      0.00000
     16      10.5481      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       6.5901     -0.00000
     10       8.5632     -0.00000
     11       8.6931     -0.00000
     12       9.3327      0.00000
     13       9.5823      0.00000
     14       9.6572      0.00000
     15       9.8778      0.00000
     16      10.4394      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       6.5898     -0.00000
     10       8.5622     -0.00000
     11       8.6896     -0.00000
     12       9.3310      0.00000
     13       9.5827      0.00000
     14       9.6259      0.00000
     15       9.7997      0.00000
     16      10.5071      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       5.8767     -0.00000
     11       6.9365     -0.00000
     12       7.4455     -0.00000
     13       8.0771      0.00000
     14       8.1948      0.00000
     15       8.2370      0.00000
     16       9.0631      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       7.4454     -0.00000
     13       7.9556      0.00000
     14       8.1258      0.00000
     15       8.1906      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       7.4455     -0.00000
     13       7.9297      0.00000
     14       8.1178      0.00000
     15       8.2158      0.00000
     16       9.2449      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       8.0829      0.00000
     14       8.1304      0.00000
     15       8.2067      0.00000
     16      10.0023      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       7.4455     -0.00000
     13       7.9725      0.00000
     14       8.1114      0.00000
     15       8.1521      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       7.4455     -0.00000
     13       8.0535      0.00000
     14       8.1083      0.00000
     15       8.1492      0.00000
     16       9.8120      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      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2215      1.00000
      9       3.3362      0.24828
     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      0.24785
     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       8.1013      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       2.2214      1.00000
      9       3.3362      0.24808
     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      0.24722
     10       4.4850     -0.00000
     11       5.4265     -0.00000
     12       6.2335     -0.00000
     13       7.2576      0.00000
     14       7.8748      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      0.24791
     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       8.0073      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      0.06391
     10       4.1954     -0.00000
     11       4.4673     -0.00000
     12       4.8073     -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      0.06471
     10       4.1954     -0.00000
     11       4.4673     -0.00000
     12       4.8075     -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      0.06440
     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       2.5489      1.00000
     11       4.1892     -0.00000
     12       5.1782     -0.00000
     13       5.2152      0.00000
     14       6.1937      0.00000
     15       7.1590      0.00000
     16       7.1698      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       0.0223      1.00000
      6       0.4099      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       5.1091     -0.00000
     13       5.2508      0.00000
     14       6.2157      0.00000
     15       7.1673      0.00000
     16       7.2099      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      -1.1290      1.00000
      4      -1.1023      1.00000
      5       0.0224      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       5.1096     -0.00000
     13       5.2484     -0.00000
     14       6.1740      0.00000
     15       7.0425      0.00000
     16       7.3219      0.00000
 Fermi energy:         3.2729828590

 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       8.0080     -0.00000
     12      11.9602      0.00000
     13      12.1396      0.00000
     14      16.1354      0.00000
     15      16.6614      0.00000
     16      16.6637      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      11.3353      0.00000
     13      12.0037      0.00000
     14      12.1951      0.00000
     15      12.6645      0.00000
     16      13.1957      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      11.3351      0.00000
     13      11.8990      0.00000
     14      12.2823      0.00000
     15      12.6649      0.00000
     16      13.1705      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      11.3348      0.00000
     13      11.9152      0.00000
     14      12.3224      0.00000
     15      12.6197      0.00000
     16      13.0569      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      -6.7778      1.00000
      4      -4.8348      1.00000
      5      -2.3992      1.00000
      6       0.2788      1.00000
      7       3.4190      0.03079
      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       9.6454      0.00000
     15       9.7603      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      0.03081
      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       9.6612      0.00000
     15       9.6992      0.00000
     16      11.5863      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      -6.7778      1.00000
      4      -4.8348      1.00000
      5      -2.3992      1.00000
      6       0.2788      1.00000
      7       3.4190      0.03076
      8       5.6504     -0.00000
      9       6.5621     -0.00000
     10       6.8295     -0.00000
     11       7.0728     -0.00000
     12       8.0203     -0.00000
     13       9.4435      0.00000
     14       9.6318      0.00000
     15       9.7707      0.00000
     16      11.7038      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       0.8486      1.00000
      7       1.7952      1.00000
      8       2.8224      1.00323
      9       3.3392      0.23923
     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      1.00324
      9       3.3393      0.23878
     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      0.23927
     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      -0.9474      1.00000
      7       0.6690      1.00000
      8       1.4073      1.00000
      9       3.3963      0.07187
     10       3.5347     -0.03452
     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      0.07124
     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       0.6691      1.00000
      8       1.4075      1.00000
      9       3.3965      0.07143
     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      -7.2518      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       8.5618     -0.00000
     11       8.6886     -0.00000
     12       9.3298      0.00000
     13       9.5777      0.00000
     14       9.5891      0.00000
     15       9.8075      0.00000
     16      10.5397      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      -7.2518      1.00000
      4      -5.3119      1.00000
      5      -2.8806      1.00000
      6      -0.1845      1.00000
      7       3.0099      1.03429
      8       5.8266     -0.00000
      9       6.5898     -0.00000
     10       8.5628     -0.00000
     11       8.6943     -0.00000
     12       9.3334      0.00000
     13       9.5496      0.00000
     14       9.6234      0.00000
     15       9.8459      0.00000
     16      11.1420      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       8.5618     -0.00000
     11       8.6871     -0.00000
     12       9.3289      0.00000
     13       9.5184      0.00000
     14       9.6404      0.00000
     15       9.8034      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       7.4454     -0.00000
     13       7.9434      0.00000
     14       8.0934      0.00000
     15       8.2642      0.00000
     16      10.0414      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7536      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       5.8767     -0.00000
     11       6.9369     -0.00000
     12       7.4455     -0.00000
     13       7.9195      0.00000
     14       8.2102      0.00000
     15       8.2731      0.00000
     16       9.1663      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      -0.9802      1.00000
      6       1.6095      1.00000
      7       3.5384     -0.03409
      8       4.4508     -0.00000
      9       5.1170     -0.00000
     10       5.8766     -0.00000
     11       6.9368     -0.00000
     12       7.4456     -0.00000
     13       7.9632      0.00000
     14       8.1869      0.00000
     15       8.2025      0.00000
     16       9.8320      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      -0.9802      1.00000
      6       1.6096      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       7.4454     -0.00000
     13       7.9228      0.00000
     14       8.1507      0.00000
     15       8.2242      0.00000
     16       9.4756      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6288      1.00000
      2      -6.7536      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       5.1170     -0.00000
     10       5.8766     -0.00000
     11       6.9360     -0.00000
     12       7.4455     -0.00000
     13       7.9411      0.00000
     14       8.1167      0.00000
     15       8.2100      0.00000
     16       9.4973      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       3.5384     -0.03410
      8       4.4507     -0.00000
      9       5.1171     -0.00000
     10       5.8766     -0.00000
     11       6.9366     -0.00000
     12       7.4454     -0.00000
     13       7.9782      0.00000
     14       8.1777      0.00000
     15       8.2160      0.00000
     16      10.1165      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      0.24826
     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       8.4813      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      0.24782
     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      0.24786
     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       8.8128      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      0.24815
     10       4.4849     -0.00000
     11       5.4264     -0.00000
     12       6.2337     -0.00000
     13       7.1027      0.00000
     14       7.9551      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      -2.5219      1.00000
      4      -1.0318      1.00000
      5      -0.7053      1.00000
      6      -0.1446      1.00000
      7       1.2570      1.00000
      8       2.2216      1.00000
      9       3.3362      0.24800
     10       4.4850     -0.00000
     11       5.4265     -0.00000
     12       6.2336     -0.00000
     13       7.1549      0.00000
     14       7.7745      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       6.2337     -0.00000
     13       7.1321      0.00000
     14       7.7519      0.00000
     15       8.2054      0.00000
     16       8.4188      0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2746      1.00000
      2      -4.3938      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      0.06427
     10       4.1954     -0.00000
     11       4.4669     -0.00000
     12       4.8072     -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       1.1306      1.00000
      6       2.0601      1.00000
      7       2.2248      1.00000
      8       2.9222      1.01624
      9       3.4000      0.06420
     10       4.1955     -0.00000
     11       4.4670     -0.00000
     12       4.8073     -0.00000
     13       6.6756      0.00000
     14       6.7550      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      0.06361
     10       4.1956     -0.00000
     11       4.4669     -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       4.1892     -0.00000
     12       5.1449     -0.00000
     13       5.2438      0.00000
     14       6.1798      0.00000
     15       7.1532      0.00000
     16       7.1875      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       4.1892     -0.00000
     12       5.1713     -0.00000
     13       5.2185      0.00000
     14       6.2771      0.00000
     15       7.0611      0.00000
     16       7.1690      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       1.9044      1.00000
      9       2.5118      1.00000
     10       2.5491      1.00000
     11       4.1890     -0.00000
     12       5.1266     -0.00000
     13       5.2489      0.00000
     14       6.2196      0.00000
     15       7.1149      0.00000
     16       7.1846      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
115.286 -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  -0.001  -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
 -0.001   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time     52.3577: real time     52.5447
    FORNL :  cpu time      0.2263: real time      0.2281
    FORCOR:  cpu time      1.2539: real time      1.2569
    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
 -----------------------------------------------------------------------------------------------
   0.908E-03 -.258E-03 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.899E-03 0.252E-03 -.123E+01
   -.524E-03 -.848E-04 0.915E+02   -.421E-14 0.426E-14 -.913E+02   0.471E-03 0.137E-03 -.708E-01
   -.343E-03 -.329E-03 0.381E-03   -.131E-12 -.813E-13 0.585E-11   0.367E-03 0.334E-03 -.507E-03
   -.100E-03 0.218E-03 -.915E+02   0.138E-12 0.792E-13 0.913E+02   0.144E-03 -.169E-03 0.721E-01
   -.646E-03 0.116E-02 -.183E+03   -.486E-13 -.245E-13 0.182E+03   0.694E-03 -.127E-02 0.123E+01
 -----------------------------------------------------------------------------------------------
   -.743E-03 0.740E-03 -.179E-02   0.439E-14 0.346E-14 0.284E-13   0.777E-03 -.717E-03 0.163E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000013     -0.000010     -0.152746
      0.00000      0.00000      2.33311        -0.000074      0.000051      0.104934
      1.42873      0.82488      4.66621         0.000007     -0.000001     -0.000033
      2.85746      1.64976      6.99932         0.000029      0.000054     -0.104526
      0.00000      0.00000      9.33242         0.000024     -0.000094      0.152371
 -----------------------------------------------------------------------------------
    total drift:                                0.000060      0.000002     -0.000110


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82057553 eV

  energy  without entropy=      -13.81786504  energy(sigma->0) =      -13.81967204
 


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


    POTLOK:  cpu time      1.2553: real time      1.2583


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.218E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.7693: real time      0.8500
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0305: real time      0.0306
    POTLOK:  cpu time      1.2544: real time      1.2573
    EDDIAG:  cpu time     77.0991: real time     77.3851
    CHARGE:  cpu time      0.0916: real time      0.0921
 writing wavefunctions
     LOOP+:  cpu time   2516.3787: real time   2526.0499


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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time     77.6559: real time     77.9393
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0927: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time     79.0073: real time     79.2991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2338083E-03  (-0.1399719E-02)
 number of electron      15.0000000 magnetization      -0.0001604
 augmentation part       -0.0001780 magnetization      -0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -704.42364096
  -exchange      EXHF   =        33.29906352
  -V(xc)+E(xc)   XCENC  =       -83.53422602
  PAW double counting   =    100004.59424240   -99903.63485258
  entropy T*S    EENTRO =        -0.00193412
  eigenvalues    EBANDS =       -34.90714412
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82033312 eV

  energy without entropy =      -13.81839900  energy(sigma->0) =      -13.81968841
  exchange ACFDT corr.  =        -0.00855546  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     77.5233: real time     77.8014
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0927: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time     78.8740: real time     79.1556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026232E-02  (-0.9303233E-03)
 number of electron      15.0000000 magnetization      -0.0001650
 augmentation part       -0.0001685 magnetization      -0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.89581194
  -exchange      EXHF   =        33.29628621
  -V(xc)+E(xc)   XCENC  =       -83.53527271
  PAW double counting   =    100000.16941979   -99899.20985235
  entropy T*S    EENTRO =        -0.00190597
  eigenvalues    EBANDS =       -35.43235290
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82135935 eV

  energy without entropy =      -13.81945338  energy(sigma->0) =      -13.82072403
  exchange ACFDT corr.  =        -0.00855056  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time     77.6048: real time     77.8884
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0926: real time      0.0931
    --------------------------------------------
      LOOP:  cpu time     78.9555: real time     79.2427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6416704E-03  (-0.4213274E-03)
 number of electron      15.0000000 magnetization      -0.0001701
 augmentation part       -0.0001661 magnetization      -0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.56196668
  -exchange      EXHF   =        33.29400421
  -V(xc)+E(xc)   XCENC  =       -83.53614610
  PAW double counting   =    100000.46787102   -99899.50826074
  entropy T*S    EENTRO =        -0.00186221
  eigenvalues    EBANDS =       -35.76375542
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82200102 eV

  energy without entropy =      -13.82013881  energy(sigma->0) =      -13.82138029
  exchange ACFDT corr.  =        -0.00850006  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7991: real time      0.8008
    TRIAL :  cpu time     77.6013: real time     77.8864
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0929: real time      0.0934
    --------------------------------------------
      LOOP:  cpu time     78.9525: real time     79.2414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2781742E-03  (-0.2214887E-03)
 number of electron      15.0000000 magnetization      -0.0001752
 augmentation part       -0.0001685 magnetization      -0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.58584759
  -exchange      EXHF   =        33.29352178
  -V(xc)+E(xc)   XCENC  =       -83.53638688
  PAW double counting   =    100004.79568518   -99903.83608755
  entropy T*S    EENTRO =        -0.00183736
  eigenvalues    EBANDS =       -35.73946060
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82227920 eV

  energy without entropy =      -13.82044184  energy(sigma->0) =      -13.82166675
  exchange ACFDT corr.  =        -0.00844902  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7981: real time      0.7999
    TRIAL :  cpu time     77.8656: real time     78.1471
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0923: real time      0.0928
    --------------------------------------------
      LOOP:  cpu time     79.2153: real time     79.5005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1536354E-03  (-0.1284940E-03)
 number of electron      15.0000000 magnetization      -0.0001801
 augmentation part       -0.0001718 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.71209628
  -exchange      EXHF   =        33.29414965
  -V(xc)+E(xc)   XCENC  =       -83.53622206
  PAW double counting   =    100012.20144942   -99911.24196027
  entropy T*S    EENTRO =        -0.00183891
  eigenvalues    EBANDS =       -35.61407459
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82243283 eV

  energy without entropy =      -13.82059392  energy(sigma->0) =      -13.82181986
  exchange ACFDT corr.  =        -0.00840635  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     77.7818: real time     78.0638
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0926: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time     79.1318: real time     79.4174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9511293E-04  (-0.7142538E-04)
 number of electron      15.0000000 magnetization      -0.0001848
 augmentation part       -0.0001735 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.75946794
  -exchange      EXHF   =        33.29492051
  -V(xc)+E(xc)   XCENC  =       -83.53598492
  PAW double counting   =    100020.72516124   -99919.76574068
  entropy T*S    EENTRO =        -0.00184758
  eigenvalues    EBANDS =       -35.56773590
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82252795 eV

  energy without entropy =      -13.82068037  energy(sigma->0) =      -13.82191209
  exchange ACFDT corr.  =        -0.00839739  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7990: real time      0.8008
    TRIAL :  cpu time     78.1091: real time     78.3985
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0931: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time     79.4601: real time     79.7531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4726141E-04  (-0.3061086E-04)
 number of electron      15.0000000 magnetization      -0.0001895
 augmentation part       -0.0001724 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.75379947
  -exchange      EXHF   =        33.29547770
  -V(xc)+E(xc)   XCENC  =       -83.53580244
  PAW double counting   =    100029.11261213   -99928.15320447
  entropy T*S    EENTRO =        -0.00184644
  eigenvalues    EBANDS =       -35.57416974
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82257521 eV

  energy without entropy =      -13.82072877  energy(sigma->0) =      -13.82195973
  exchange ACFDT corr.  =        -0.00839921  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time     78.0444: real time     78.3322
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0925: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time     79.3940: real time     79.6855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2293674E-04  (-0.2192413E-04)
 number of electron      15.0000000 magnetization      -0.0001941
 augmentation part       -0.0001689 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.76556799
  -exchange      EXHF   =        33.29582564
  -V(xc)+E(xc)   XCENC  =       -83.53568109
  PAW double counting   =    100037.83260958   -99936.87319874
  entropy T*S    EENTRO =        -0.00183570
  eigenvalues    EBANDS =       -35.56289777
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82259814 eV

  energy without entropy =      -13.82076244  energy(sigma->0) =      -13.82198624
  exchange ACFDT corr.  =        -0.00839345  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7990: real time      0.8007
    TRIAL :  cpu time     78.0324: real time     78.3172
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0924: real time      0.0929
    --------------------------------------------
      LOOP:  cpu time     79.3824: real time     79.6709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709478E-04  (-0.1422633E-04)
 number of electron      15.0000000 magnetization      -0.0001985
 augmentation part       -0.0001643 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.79393981
  -exchange      EXHF   =        33.29595806
  -V(xc)+E(xc)   XCENC  =       -83.53563164
  PAW double counting   =    100046.71770968   -99945.75830660
  entropy T*S    EENTRO =        -0.00182423
  eigenvalues    EBANDS =       -35.53472788
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82261524 eV

  energy without entropy =      -13.82079101  energy(sigma->0) =      -13.82200716
  exchange ACFDT corr.  =        -0.00838286  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7988: real time      0.8006
    TRIAL :  cpu time     78.0072: real time     78.2936
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0933: real time      0.0938
    --------------------------------------------
      LOOP:  cpu time     79.3583: real time     79.6484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081842E-04  (-0.7487192E-05)
 number of electron      15.0000000 magnetization      -0.0002028
 augmentation part       -0.0001600 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.80227809
  -exchange      EXHF   =        33.29590022
  -V(xc)+E(xc)   XCENC  =       -83.53565066
  PAW double counting   =    100055.01388081   -99954.05447818
  entropy T*S    EENTRO =        -0.00181666
  eigenvalues    EBANDS =       -35.52633459
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82262606 eV

  energy without entropy =      -13.82080940  energy(sigma->0) =      -13.82202050
  exchange ACFDT corr.  =        -0.00836824  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7990: real time      0.8008
    TRIAL :  cpu time     78.4438: real time     78.7342
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.7576: real time     78.0398
    CHARGE:  cpu time      0.0928: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time    157.5523: real time    158.1287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5763840E-05  (-0.4222022E-05)
 number of electron      15.0000000 magnetization      -0.0002070
 augmentation part       -0.0001569 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.20677441
  -Hartree energ DENC   =      -703.78484787
  -exchange      EXHF   =        33.29569795
  -V(xc)+E(xc)   XCENC  =       -83.53569917
  PAW double counting   =    100062.12852688   -99961.16914246
  entropy T*S    EENTRO =        -0.00181148
  eigenvalues    EBANDS =       -35.54358309
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82263182 eV

  energy without entropy =      -13.82082034  energy(sigma->0) =      -13.82202799
  exchange ACFDT corr.  =        -0.00835451  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0120


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8959       2 -69.7849       3 -69.8536       4 -69.7890       5 -69.9012
 
 
 
 E-fermi :   3.2726     XC(G=0):  -5.1165     alpha+bet : -8.9779

 Fermi energy:         3.2725719793

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9169      1.00000
      2     -10.0327      1.00000
      3      -8.6617      1.00000
      4      -6.7504      1.00000
      5      -4.3344      1.00000
      6      -1.5982      1.00000
      7       1.6183      1.00000
      8       4.6530     -0.00000
      9       5.4298     -0.00000
     10       7.9379     -0.00000
     11       8.0032     -0.00000
     12      11.9010      0.00000
     13      12.1922      0.00000
     14      16.0645      0.00000
     15      16.3284      0.00000
     16      16.7253      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4475      1.00000
      2      -9.5622      1.00000
      3      -8.1887      1.00000
      4      -6.2738      1.00000
      5      -3.8487      1.00000
      6      -1.1257      1.00000
      7       2.0962      1.00000
      8       5.0602     -0.00000
      9       5.8210     -0.00000
     10       8.3071     -0.00000
     11       8.3664     -0.00000
     12      11.3306      0.00000
     13      11.7998      0.00000
     14      12.3100      0.00000
     15      12.6763      0.00000
     16      13.1654      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4475      1.00000
      2      -9.5622      1.00000
      3      -8.1887      1.00000
      4      -6.2738      1.00000
      5      -3.8487      1.00000
      6      -1.1257      1.00000
      7       2.0962      1.00000
      8       5.0602     -0.00000
      9       5.8210     -0.00000
     10       8.3071     -0.00000
     11       8.3664     -0.00000
     12      11.3306      0.00000
     13      11.8000      0.00000
     14      12.3101      0.00000
     15      12.6776      0.00000
     16      13.1752      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4475      1.00000
      2      -9.5622      1.00000
      3      -8.1887      1.00000
      4      -6.2738      1.00000
      5      -3.8487      1.00000
      6      -1.1257      1.00000
      7       2.0962      1.00000
      8       5.0602     -0.00000
      9       5.8210     -0.00000
     10       8.3071     -0.00000
     11       8.3664     -0.00000
     12      11.3306      0.00000
     13      11.7995      0.00000
     14      12.3085      0.00000
     15      12.6731      0.00000
     16      13.1622      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0381      1.00000
      2      -8.1495      1.00000
      3      -6.7679      1.00000
      4      -4.8437      1.00000
      5      -2.3998      1.00000
      6       0.2784      1.00000
      7       3.4218      0.02630
      8       5.6508     -0.00000
      9       6.5585     -0.00000
     10       6.8422     -0.00000
     11       7.0670     -0.00000
     12       8.0306     -0.00000
     13       9.4169      0.00000
     14       9.5951      0.00000
     15       9.8119      0.00000
     16      11.6178      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0381      1.00000
      2      -8.1495      1.00000
      3      -6.7679      1.00000
      4      -4.8437      1.00000
      5      -2.3998      1.00000
      6       0.2784      1.00000
      7       3.4218      0.02630
      8       5.6508     -0.00000
      9       6.5585     -0.00000
     10       6.8422     -0.00000
     11       7.0670     -0.00000
     12       8.0306     -0.00000
     13       9.4169      0.00000
     14       9.5955      0.00000
     15       9.8121      0.00000
     16      11.6006      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0381      1.00000
      2      -8.1495      1.00000
      3      -6.7679      1.00000
      4      -4.8437      1.00000
      5      -2.3997      1.00000
      6       0.2784      1.00000
      7       3.4218      0.02631
      8       5.6508     -0.00000
      9       6.5585     -0.00000
     10       6.8423     -0.00000
     11       7.0670     -0.00000
     12       8.0306     -0.00000
     13       9.4164      0.00000
     14       9.5952      0.00000
     15       9.8123      0.00000
     16      11.5998      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6812      1.00000
      2      -5.7875      1.00000
      3      -4.3951      1.00000
      4      -2.4742      1.00000
      5      -0.1403      1.00000
      6       0.8512      1.00000
      7       1.8100      1.00000
      8       2.8264      1.00351
      9       3.3494      0.20369
     10       5.0825     -0.00000
     11       5.8189     -0.00000
     12       7.3216     -0.00000
     13       8.3670     -0.00000
     14       8.9628      0.00000
     15       9.5834      0.00000
     16      10.9278      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6812      1.00000
      2      -5.7875      1.00000
      3      -4.3951      1.00000
      4      -2.4742      1.00000
      5      -0.1403      1.00000
      6       0.8512      1.00000
      7       1.8100      1.00000
      8       2.8264      1.00351
      9       3.3494      0.20361
     10       5.0825     -0.00000
     11       5.8189     -0.00000
     12       7.3217     -0.00000
     13       8.3703     -0.00000
     14       8.9633      0.00000
     15       9.5814      0.00000
     16      10.9981      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6812      1.00000
      2      -5.7875      1.00000
      3      -4.3951      1.00000
      4      -2.4741      1.00000
      5      -0.1402      1.00000
      6       0.8512      1.00000
      7       1.8100      1.00000
      8       2.8264      1.00351
      9       3.3495      0.20324
     10       5.0826     -0.00000
     11       5.8190     -0.00000
     12       7.3217     -0.00000
     13       8.3683     -0.00000
     14       8.9617      0.00000
     15       9.5798      0.00000
     16      10.6638      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3749      1.00000
      2      -3.3519      1.00000
      3      -2.4913      1.00000
      4      -2.4758      1.00000
      5      -1.3348      1.00000
      6      -0.9380      1.00000
      7       0.6587      1.00000
      8       1.3962      1.00000
      9       3.3929      0.07923
     10       3.5362     -0.03437
     11       5.6718     -0.00000
     12       6.0140     -0.00000
     13       8.4122     -0.00000
     14       8.8701      0.00000
     15      10.4753      0.00000
     16      10.9985      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3749      1.00000
      2      -3.3519      1.00000
      3      -2.4913      1.00000
      4      -2.4758      1.00000
      5      -1.3348      1.00000
      6      -0.9380      1.00000
      7       0.6587      1.00000
      8       1.3962      1.00000
      9       3.3929      0.07919
     10       3.5362     -0.03437
     11       5.6718     -0.00000
     12       6.0140     -0.00000
     13       8.4123     -0.00000
     14       8.8662      0.00000
     15      10.4728      0.00000
     16      10.6596      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3749      1.00000
      2      -3.3519      1.00000
      3      -2.4912      1.00000
      4      -2.4758      1.00000
      5      -1.3348      1.00000
      6      -0.9380      1.00000
      7       0.6587      1.00000
      8       1.3963      1.00000
      9       3.3930      0.07882
     10       3.5363     -0.03437
     11       5.6719     -0.00000
     12       6.0140     -0.00000
     13       8.4118     -0.00000
     14       8.8666      0.00000
     15      10.5410      0.00000
     16      11.3739      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5084      1.00000
      2      -8.6209      1.00000
      3      -7.2419      1.00000
      4      -5.3207      1.00000
      5      -2.8811      1.00000
      6      -0.1848      1.00000
      7       3.0130      1.03463
      8       5.8172     -0.00000
      9       6.5848     -0.00000
     10       8.5530     -0.00000
     11       8.6685     -0.00000
     12       9.3137      0.00000
     13       9.4541      0.00000
     14       9.6767      0.00000
     15       9.8800      0.00000
     16      10.5817      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5084      1.00000
      2      -8.6208      1.00000
      3      -7.2419      1.00000
      4      -5.3207      1.00000
      5      -2.8811      1.00000
      6      -0.1848      1.00000
      7       3.0130      1.03463
      8       5.8172     -0.00000
      9       6.5848     -0.00000
     10       8.5530     -0.00000
     11       8.6685     -0.00000
     12       9.3137      0.00000
     13       9.4493      0.00000
     14       9.6763      0.00000
     15       9.8815      0.00000
     16      10.6201      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5084      1.00000
      2      -8.6209      1.00000
      3      -7.2419      1.00000
      4      -5.3207      1.00000
      5      -2.8811      1.00000
      6      -0.1848      1.00000
      7       3.0130      1.03463
      8       5.8172     -0.00000
      9       6.5848     -0.00000
     10       8.5531     -0.00000
     11       8.6686     -0.00000
     12       9.3139      0.00000
     13       9.4517      0.00000
     14       9.6791      0.00000
     15       9.8805      0.00000
     16      10.5825      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6274      1.00000
      2      -6.7347      1.00000
      3      -5.3454      1.00000
      4      -3.4183      1.00000
      5      -0.9809      1.00000
      6       1.6093      1.00000
      7       3.5394     -0.03404
      8       4.4660     -0.00000
      9       5.1251     -0.00000
     10       5.8869     -0.00000
     11       6.9343     -0.00000
     12       7.4403     -0.00000
     13       7.8326     -0.00000
     14       8.1425     -0.00000
     15       8.2611     -0.00000
     16       9.2759      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6274      1.00000
      2      -6.7346      1.00000
      3      -5.3454      1.00000
      4      -3.4183      1.00000
      5      -0.9809      1.00000
      6       1.6093      1.00000
      7       3.5395     -0.03404
      8       4.4660     -0.00000
      9       5.1251     -0.00000
     10       5.8869     -0.00000
     11       6.9343     -0.00000
     12       7.4403     -0.00000
     13       7.8270     -0.00000
     14       8.1425     -0.00000
     15       8.2607     -0.00000
     16       9.2767      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6274      1.00000
      2      -6.7346      1.00000
      3      -5.3454      1.00000
      4      -3.4183      1.00000
      5      -0.9809      1.00000
      6       1.6093      1.00000
      7       3.5395     -0.03404
      8       4.4660     -0.00000
      9       5.1251     -0.00000
     10       5.8869     -0.00000
     11       6.9343     -0.00000
     12       7.4403     -0.00000
     13       7.8279     -0.00000
     14       8.1442     -0.00000
     15       8.2603     -0.00000
     16       9.2702      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6274      1.00000
      2      -6.7347      1.00000
      3      -5.3454      1.00000
      4      -3.4183      1.00000
      5      -0.9809      1.00000
      6       1.6093      1.00000
      7       3.5394     -0.03404
      8       4.4660     -0.00000
      9       5.1251     -0.00000
     10       5.8869     -0.00000
     11       6.9343     -0.00000
     12       7.4403     -0.00000
     13       7.8298     -0.00000
     14       8.1456     -0.00000
     15       8.2620     -0.00000
     16      10.1081      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6274      1.00000
      2      -6.7346      1.00000
      3      -5.3453      1.00000
      4      -3.4183      1.00000
      5      -0.9808      1.00000
      6       1.6093      1.00000
      7       3.5395     -0.03404
      8       4.4660     -0.00000
      9       5.1251     -0.00000
     10       5.8869     -0.00000
     11       6.9343     -0.00000
     12       7.4403     -0.00000
     13       7.8245     -0.00000
     14       8.1426     -0.00000
     15       8.2601     -0.00000
     16       9.2835      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6274      1.00000
      2      -6.7347      1.00000
      3      -5.3454      1.00000
      4      -3.4183      1.00000
      5      -0.9809      1.00000
      6       1.6093      1.00000
      7       3.5395     -0.03404
      8       4.4660     -0.00000
      9       5.1251     -0.00000
     10       5.8869     -0.00000
     11       6.9343     -0.00000
     12       7.4403     -0.00000
     13       7.8261     -0.00000
     14       8.1441     -0.00000
     15       8.2603     -0.00000
     16       9.6331      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7930      1.00000
      2      -3.8976      1.00000
      3      -2.5110      1.00000
      4      -1.0297      1.00000
      5      -0.7120      1.00000
      6      -0.1277      1.00000
      7       1.2644      1.00000
      8       2.2226      1.00000
      9       3.3263      0.28216
     10       4.4847     -0.00000
     11       5.4250     -0.00000
     12       6.2359     -0.00000
     13       7.0895     -0.00000
     14       7.7529     -0.00000
     15       8.1444     -0.00000
     16       8.5476     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7930      1.00000
      2      -3.8976      1.00000
      3      -2.5109      1.00000
      4      -1.0297      1.00000
      5      -0.7120      1.00000
      6      -0.1277      1.00000
      7       1.2644      1.00000
      8       2.2226      1.00000
      9       3.3264      0.28205
     10       4.4847     -0.00000
     11       5.4250     -0.00000
     12       6.2358     -0.00000
     13       7.0890     -0.00000
     14       7.7513     -0.00000
     15       8.1442     -0.00000
     16       8.5425     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7930      1.00000
      2      -3.8976      1.00000
      3      -2.5109      1.00000
      4      -1.0297      1.00000
      5      -0.7120      1.00000
      6      -0.1277      1.00000
      7       1.2644      1.00000
      8       2.2226      1.00000
      9       3.3264      0.28156
     10       4.4848     -0.00000
     11       5.4251     -0.00000
     12       6.2359     -0.00000
     13       7.0893     -0.00000
     14       7.7514     -0.00000
     15       8.1442     -0.00000
     16       8.5462     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7930      1.00000
      2      -3.8976      1.00000
      3      -2.5109      1.00000
      4      -1.0297      1.00000
      5      -0.7120      1.00000
      6      -0.1277      1.00000
      7       1.2644      1.00000
      8       2.2226      1.00000
      9       3.3263      0.28217
     10       4.4847     -0.00000
     11       5.4250     -0.00000
     12       6.2359     -0.00000
     13       7.0892     -0.00000
     14       7.7513     -0.00000
     15       8.1445     -0.00000
     16       8.5420     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7930      1.00000
      2      -3.8976      1.00000
      3      -2.5109      1.00000
      4      -1.0297      1.00000
      5      -0.7120      1.00000
      6      -0.1277      1.00000
      7       1.2644      1.00000
      8       2.2226      1.00000
      9       3.3264      0.28157
     10       4.4848     -0.00000
     11       5.4251     -0.00000
     12       6.2359     -0.00000
     13       7.0898     -0.00000
     14       7.7517     -0.00000
     15       8.1448     -0.00000
     16       8.5419     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7930      1.00000
      2      -3.8976      1.00000
      3      -2.5109      1.00000
      4      -1.0297      1.00000
      5      -0.7120      1.00000
      6      -0.1277      1.00000
      7       1.2644      1.00000
      8       2.2226      1.00000
      9       3.3264      0.28203
     10       4.4847     -0.00000
     11       5.4250     -0.00000
     12       6.2359     -0.00000
     13       7.0891     -0.00000
     14       7.7517     -0.00000
     15       8.1448     -0.00000
     16       8.5448     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2732      1.00000
      2      -4.3740      1.00000
      3      -2.9792      1.00000
      4      -1.0863      1.00000
      5       1.1312      1.00000
      6       2.0625      1.00000
      7       2.2279      1.00000
      8       2.9350      1.01895
      9       3.4211      0.02712
     10       4.2060     -0.00000
     11       4.4707     -0.00000
     12       4.8146     -0.00000
     13       6.2153     -0.00000
     14       6.8574     -0.00000
     15       7.2580     -0.00000
     16       8.7349      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2732      1.00000
      2      -4.3740      1.00000
      3      -2.9792      1.00000
      4      -1.0863      1.00000
      5       1.1312      1.00000
      6       2.0625      1.00000
      7       2.2279      1.00000
      8       2.9350      1.01895
      9       3.4210      0.02724
     10       4.2060     -0.00000
     11       4.4707     -0.00000
     12       4.8147     -0.00000
     13       6.2164     -0.00000
     14       6.8649     -0.00000
     15       7.2635     -0.00000
     16       8.8032      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2732      1.00000
      2      -4.3740      1.00000
      3      -2.9792      1.00000
      4      -1.0863      1.00000
      5       1.1312      1.00000
      6       2.0625      1.00000
      7       2.2279      1.00000
      8       2.9350      1.01895
      9       3.4210      0.02722
     10       4.2060     -0.00000
     11       4.4707     -0.00000
     12       4.8147     -0.00000
     13       6.2154     -0.00000
     14       6.8571     -0.00000
     15       7.2582     -0.00000
     16       8.7325      0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9887      1.00000
      2      -1.9684      1.00000
      3      -1.1124      1.00000
      4      -1.0785      1.00000
      5       0.0352      1.00000
      6       0.4187      1.00000
      7       1.6786      1.00000
      8       1.8976      1.00000
      9       2.5279      1.00000
     10       2.5421      1.00000
     11       4.1936     -0.00000
     12       5.0702     -0.00000
     13       5.2559     -0.00000
     14       6.1578     -0.00000
     15       7.0569     -0.00000
     16       7.3462     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9887      1.00000
      2      -1.9684      1.00000
      3      -1.1124      1.00000
      4      -1.0784      1.00000
      5       0.0352      1.00000
      6       0.4187      1.00000
      7       1.6786      1.00000
      8       1.8977      1.00000
      9       2.5279      1.00000
     10       2.5421      1.00000
     11       4.1936     -0.00000
     12       5.0697     -0.00000
     13       5.2554     -0.00000
     14       6.1578     -0.00000
     15       7.0586     -0.00000
     16       7.3541     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9887      1.00000
      2      -1.9684      1.00000
      3      -1.1124      1.00000
      4      -1.0784      1.00000
      5       0.0352      1.00000
      6       0.4187      1.00000
      7       1.6786      1.00000
      8       1.8977      1.00000
      9       2.5279      1.00000
     10       2.5421      1.00000
     11       4.1937     -0.00000
     12       5.0699     -0.00000
     13       5.2554     -0.00000
     14       6.1576     -0.00000
     15       7.0571     -0.00000
     16       7.3434     -0.00000
 Fermi energy:         3.2725719793

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9170      1.00000
      2     -10.0327      1.00000
      3      -8.6617      1.00000
      4      -6.7505      1.00000
      5      -4.3345      1.00000
      6      -1.5983      1.00000
      7       1.6183      1.00000
      8       4.6529     -0.00000
      9       5.4298     -0.00000
     10       7.9379     -0.00000
     11       8.0032     -0.00000
     12      11.9008      0.00000
     13      12.1920      0.00000
     14      16.0733      0.00000
     15      16.4244      0.00000
     16      16.8412      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4476      1.00000
      2      -9.5623      1.00000
      3      -8.1888      1.00000
      4      -6.2739      1.00000
      5      -3.8487      1.00000
      6      -1.1258      1.00000
      7       2.0962      1.00000
      8       5.0601     -0.00000
      9       5.8210     -0.00000
     10       8.3071     -0.00000
     11       8.3664     -0.00000
     12      11.3306      0.00000
     13      11.8027      0.00000
     14      12.3089      0.00000
     15      12.6806      0.00000
     16      13.2423      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4476      1.00000
      2      -9.5623      1.00000
      3      -8.1887      1.00000
      4      -6.2739      1.00000
      5      -3.8487      1.00000
      6      -1.1258      1.00000
      7       2.0962      1.00000
      8       5.0601     -0.00000
      9       5.8210     -0.00000
     10       8.3071     -0.00000
     11       8.3664     -0.00000
     12      11.3306      0.00000
     13      11.7994      0.00000
     14      12.3107      0.00000
     15      12.6799      0.00000
     16      13.2127      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4476      1.00000
      2      -9.5623      1.00000
      3      -8.1888      1.00000
      4      -6.2739      1.00000
      5      -3.8487      1.00000
      6      -1.1258      1.00000
      7       2.0962      1.00000
      8       5.0601     -0.00000
      9       5.8210     -0.00000
     10       8.3071     -0.00000
     11       8.3664     -0.00000
     12      11.3305      0.00000
     13      11.7996      0.00000
     14      12.3092      0.00000
     15      12.6737      0.00000
     16      13.1549      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0382      1.00000
      2      -8.1496      1.00000
      3      -6.7680      1.00000
      4      -4.8438      1.00000
      5      -2.3998      1.00000
      6       0.2783      1.00000
      7       3.4218      0.02633
      8       5.6507     -0.00000
      9       6.5584     -0.00000
     10       6.8422     -0.00000
     11       7.0670     -0.00000
     12       8.0305     -0.00000
     13       9.4167      0.00000
     14       9.5949      0.00000
     15       9.8117      0.00000
     16      11.6111      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0382      1.00000
      2      -8.1496      1.00000
      3      -6.7680      1.00000
      4      -4.8438      1.00000
      5      -2.3998      1.00000
      6       0.2784      1.00000
      7       3.4218      0.02633
      8       5.6507     -0.00000
      9       6.5584     -0.00000
     10       6.8422     -0.00000
     11       7.0670     -0.00000
     12       8.0305     -0.00000
     13       9.4166      0.00000
     14       9.5954      0.00000
     15       9.8120      0.00000
     16      11.5894      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0382      1.00000
      2      -8.1496      1.00000
      3      -6.7680      1.00000
      4      -4.8438      1.00000
      5      -2.3998      1.00000
      6       0.2783      1.00000
      7       3.4218      0.02632
      8       5.6507     -0.00000
      9       6.5584     -0.00000
     10       6.8422     -0.00000
     11       7.0670     -0.00000
     12       8.0305     -0.00000
     13       9.4166      0.00000
     14       9.5953      0.00000
     15       9.8118      0.00000
     16      11.7057      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6813      1.00000
      2      -5.7876      1.00000
      3      -4.3952      1.00000
      4      -2.4743      1.00000
      5      -0.1403      1.00000
      6       0.8511      1.00000
      7       1.8099      1.00000
      8       2.8264      1.00351
      9       3.3493      0.20431
     10       5.0824     -0.00000
     11       5.8189     -0.00000
     12       7.3216     -0.00000
     13       8.3685     -0.00000
     14       8.9626      0.00000
     15       9.5811      0.00000
     16      10.6986      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6813      1.00000
      2      -5.7876      1.00000
      3      -4.3952      1.00000
      4      -2.4743      1.00000
      5      -0.1403      1.00000
      6       0.8511      1.00000
      7       1.8099      1.00000
      8       2.8264      1.00351
      9       3.3493      0.20411
     10       5.0824     -0.00000
     11       5.8189     -0.00000
     12       7.3216     -0.00000
     13       8.3670     -0.00000
     14       8.9619      0.00000
     15       9.5818      0.00000
     16      10.9909      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6813      1.00000
      2      -5.7876      1.00000
      3      -4.3952      1.00000
      4      -2.4743      1.00000
      5      -0.1403      1.00000
      6       0.8511      1.00000
      7       1.8100      1.00000
      8       2.8264      1.00351
      9       3.3492      0.20433
     10       5.0824     -0.00000
     11       5.8189     -0.00000
     12       7.3216     -0.00000
     13       8.3691     -0.00000
     14       8.9629      0.00000
     15       9.5914      0.00000
     16      10.7462      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3750      1.00000
      2      -3.3520      1.00000
      3      -2.4913      1.00000
      4      -2.4759      1.00000
      5      -1.3349      1.00000
      6      -0.9382      1.00000
      7       0.6586      1.00000
      8       1.3960      1.00000
      9       3.3928      0.07945
     10       3.5362     -0.03438
     11       5.6717     -0.00000
     12       6.0139     -0.00000
     13       8.4120     -0.00000
     14       8.8684      0.00000
     15      10.5628      0.00000
     16      11.3288      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3750      1.00000
      2      -3.3520      1.00000
      3      -2.4913      1.00000
      4      -2.4759      1.00000
      5      -1.3349      1.00000
      6      -0.9381      1.00000
      7       0.6586      1.00000
      8       1.3960      1.00000
      9       3.3928      0.07928
     10       3.5362     -0.03438
     11       5.6717     -0.00000
     12       6.0139     -0.00000
     13       8.4116     -0.00000
     14       8.8656      0.00000
     15      10.5380      0.00000
     16      11.1013      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3750      1.00000
      2      -3.3520      1.00000
      3      -2.4914      1.00000
      4      -2.4758      1.00000
      5      -1.3349      1.00000
      6      -0.9381      1.00000
      7       0.6586      1.00000
      8       1.3960      1.00000
      9       3.3928      0.07938
     10       3.5362     -0.03438
     11       5.6717     -0.00000
     12       6.0139     -0.00000
     13       8.4121     -0.00000
     14       8.8666      0.00000
     15      10.6116      0.00000
     16      11.5087      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5085      1.00000
      2      -8.6209      1.00000
      3      -7.2420      1.00000
      4      -5.3208      1.00000
      5      -2.8812      1.00000
      6      -0.1849      1.00000
      7       3.0130      1.03463
      8       5.8172     -0.00000
      9       6.5847     -0.00000
     10       8.5530     -0.00000
     11       8.6685     -0.00000
     12       9.3136      0.00000
     13       9.4522      0.00000
     14       9.6769      0.00000
     15       9.8802      0.00000
     16      10.5831      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5085      1.00000
      2      -8.6209      1.00000
      3      -7.2420      1.00000
      4      -5.3208      1.00000
      5      -2.8811      1.00000
      6      -0.1849      1.00000
      7       3.0130      1.03463
      8       5.8172     -0.00000
      9       6.5847     -0.00000
     10       8.5530     -0.00000
     11       8.6685     -0.00000
     12       9.3136      0.00000
     13       9.4518      0.00000
     14       9.6761      0.00000
     15       9.8902      0.00000
     16      10.7968      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5085      1.00000
      2      -8.6209      1.00000
      3      -7.2421      1.00000
      4      -5.3208      1.00000
      5      -2.8812      1.00000
      6      -0.1849      1.00000
      7       3.0130      1.03463
      8       5.8172     -0.00000
      9       6.5847     -0.00000
     10       8.5530     -0.00000
     11       8.6685     -0.00000
     12       9.3136      0.00000
     13       9.4500      0.00000
     14       9.6768      0.00000
     15       9.8806      0.00000
     16      10.6430      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6275      1.00000
      2      -6.7347      1.00000
      3      -5.3455      1.00000
      4      -3.4184      1.00000
      5      -0.9809      1.00000
      6       1.6092      1.00000
      7       3.5394     -0.03404
      8       4.4660     -0.00000
      9       5.1250     -0.00000
     10       5.8868     -0.00000
     11       6.9342     -0.00000
     12       7.4402     -0.00000
     13       7.8291     -0.00000
     14       8.1431     -0.00000
     15       8.2604     -0.00000
     16       9.9658      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6275      1.00000
      2      -6.7347      1.00000
      3      -5.3455      1.00000
      4      -3.4184      1.00000
      5      -0.9809      1.00000
      6       1.6092      1.00000
      7       3.5394     -0.03404
      8       4.4660     -0.00000
      9       5.1250     -0.00000
     10       5.8868     -0.00000
     11       6.9342     -0.00000
     12       7.4402     -0.00000
     13       7.8255     -0.00000
     14       8.1426     -0.00000
     15       8.2641     -0.00000
     16       9.2798      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6275      1.00000
      2      -6.7347      1.00000
      3      -5.3455      1.00000
      4      -3.4184      1.00000
      5      -0.9809      1.00000
      6       1.6092      1.00000
      7       3.5394     -0.03404
      8       4.4660     -0.00000
      9       5.1250     -0.00000
     10       5.8868     -0.00000
     11       6.9342     -0.00000
     12       7.4402     -0.00000
     13       7.8285     -0.00000
     14       8.1434     -0.00000
     15       8.2624     -0.00000
     16       9.8646      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6275      1.00000
      2      -6.7347      1.00000
      3      -5.3455      1.00000
      4      -3.4184      1.00000
      5      -0.9809      1.00000
      6       1.6092      1.00000
      7       3.5394     -0.03404
      8       4.4660     -0.00000
      9       5.1250     -0.00000
     10       5.8868     -0.00000
     11       6.9342     -0.00000
     12       7.4402     -0.00000
     13       7.8271     -0.00000
     14       8.1430     -0.00000
     15       8.2601     -0.00000
     16       9.4364      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6275      1.00000
      2      -6.7347      1.00000
      3      -5.3455      1.00000
      4      -3.4184      1.00000
      5      -0.9809      1.00000
      6       1.6092      1.00000
      7       3.5394     -0.03404
      8       4.4660     -0.00000
      9       5.1250     -0.00000
     10       5.8868     -0.00000
     11       6.9342     -0.00000
     12       7.4402     -0.00000
     13       7.8272     -0.00000
     14       8.1452     -0.00000
     15       8.2596     -0.00000
     16       9.4154      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6275      1.00000
      2      -6.7347      1.00000
      3      -5.3455      1.00000
      4      -3.4184      1.00000
      5      -0.9809      1.00000
      6       1.6092      1.00000
      7       3.5394     -0.03404
      8       4.4660     -0.00000
      9       5.1250     -0.00000
     10       5.8868     -0.00000
     11       6.9342     -0.00000
     12       7.4402     -0.00000
     13       7.8361     -0.00000
     14       8.1492     -0.00000
     15       8.2646     -0.00000
     16      10.1149      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7931      1.00000
      2      -3.8977      1.00000
      3      -2.5111      1.00000
      4      -1.0298      1.00000
      5      -0.7121      1.00000
      6      -0.1278      1.00000
      7       1.2643      1.00000
      8       2.2225      1.00000
      9       3.3262      0.28269
     10       4.4847     -0.00000
     11       5.4249     -0.00000
     12       6.2358     -0.00000
     13       7.0895     -0.00000
     14       7.7523     -0.00000
     15       8.1446     -0.00000
     16       8.5524     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7931      1.00000
      2      -3.8977      1.00000
      3      -2.5111      1.00000
      4      -1.0298      1.00000
      5      -0.7121      1.00000
      6      -0.1278      1.00000
      7       1.2643      1.00000
      8       2.2225      1.00000
      9       3.3262      0.28247
     10       4.4847     -0.00000
     11       5.4249     -0.00000
     12       6.2358     -0.00000
     13       7.0891     -0.00000
     14       7.7514     -0.00000
     15       8.1450     -0.00000
     16       8.5439     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7931      1.00000
      2      -3.8977      1.00000
      3      -2.5111      1.00000
      4      -1.0298      1.00000
      5      -0.7121      1.00000
      6      -0.1278      1.00000
      7       1.2643      1.00000
      8       2.2225      1.00000
      9       3.3262      0.28260
     10       4.4847     -0.00000
     11       5.4250     -0.00000
     12       6.2358     -0.00000
     13       7.0895     -0.00000
     14       7.7562     -0.00000
     15       8.1538     -0.00000
     16       8.6225      0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7931      1.00000
      2      -3.8977      1.00000
      3      -2.5111      1.00000
      4      -1.0298      1.00000
      5      -0.7121      1.00000
      6      -0.1278      1.00000
      7       1.2643      1.00000
      8       2.2225      1.00000
      9       3.3262      0.28266
     10       4.4847     -0.00000
     11       5.4249     -0.00000
     12       6.2358     -0.00000
     13       7.0891     -0.00000
     14       7.7512     -0.00000
     15       8.1445     -0.00000
     16       8.5436     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7931      1.00000
      2      -3.8977      1.00000
      3      -2.5111      1.00000
      4      -1.0298      1.00000
      5      -0.7121      1.00000
      6      -0.1278      1.00000
      7       1.2643      1.00000
      8       2.2225      1.00000
      9       3.3262      0.28264
     10       4.4847     -0.00000
     11       5.4249     -0.00000
     12       6.2358     -0.00000
     13       7.0892     -0.00000
     14       7.7513     -0.00000
     15       8.1452     -0.00000
     16       8.5433     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7931      1.00000
      2      -3.8977      1.00000
      3      -2.5111      1.00000
      4      -1.0298      1.00000
      5      -0.7121      1.00000
      6      -0.1278      1.00000
      7       1.2643      1.00000
      8       2.2225      1.00000
      9       3.3262      0.28247
     10       4.4847     -0.00000
     11       5.4249     -0.00000
     12       6.2358     -0.00000
     13       7.0892     -0.00000
     14       7.7513     -0.00000
     15       8.1442     -0.00000
     16       8.5438     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2733      1.00000
      2      -4.3741      1.00000
      3      -2.9793      1.00000
      4      -1.0865      1.00000
      5       1.1311      1.00000
      6       2.0624      1.00000
      7       2.2278      1.00000
      8       2.9350      1.01895
      9       3.4210      0.02726
     10       4.2059     -0.00000
     11       4.4705     -0.00000
     12       4.8145     -0.00000
     13       6.2151     -0.00000
     14       6.8572     -0.00000
     15       7.2579     -0.00000
     16       8.7149     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2733      1.00000
      2      -4.3741      1.00000
      3      -2.9793      1.00000
      4      -1.0865      1.00000
      5       1.1311      1.00000
      6       2.0624      1.00000
      7       2.2278      1.00000
      8       2.9350      1.01894
      9       3.4210      0.02720
     10       4.2059     -0.00000
     11       4.4705     -0.00000
     12       4.8145     -0.00000
     13       6.2153     -0.00000
     14       6.8575     -0.00000
     15       7.2579     -0.00000
     16       8.7246      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2733      1.00000
      2      -4.3741      1.00000
      3      -2.9793      1.00000
      4      -1.0865      1.00000
      5       1.1311      1.00000
      6       2.0624      1.00000
      7       2.2278      1.00000
      8       2.9350      1.01894
      9       3.4210      0.02712
     10       4.2060     -0.00000
     11       4.4705     -0.00000
     12       4.8145     -0.00000
     13       6.2150     -0.00000
     14       6.8570     -0.00000
     15       7.2569     -0.00000
     16       8.7048     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9888      1.00000
      2      -1.9685      1.00000
      3      -1.1125      1.00000
      4      -1.0785      1.00000
      5       0.0351      1.00000
      6       0.4186      1.00000
      7       1.6785      1.00000
      8       1.8975      1.00000
      9       2.5278      1.00000
     10       2.5419      1.00000
     11       4.1936     -0.00000
     12       5.0696     -0.00000
     13       5.2553     -0.00000
     14       6.1575     -0.00000
     15       7.0566     -0.00000
     16       7.3470     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9888      1.00000
      2      -1.9685      1.00000
      3      -1.1125      1.00000
      4      -1.0785      1.00000
      5       0.0351      1.00000
      6       0.4186      1.00000
      7       1.6785      1.00000
      8       1.8975      1.00000
      9       2.5278      1.00000
     10       2.5419      1.00000
     11       4.1936     -0.00000
     12       5.0696     -0.00000
     13       5.2553     -0.00000
     14       6.1574     -0.00000
     15       7.0570     -0.00000
     16       7.3441     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9888      1.00000
      2      -1.9685      1.00000
      3      -1.1125      1.00000
      4      -1.0785      1.00000
      5       0.0351      1.00000
      6       0.4186      1.00000
      7       1.6785      1.00000
      8       1.8975      1.00000
      9       2.5278      1.00000
     10       2.5419      1.00000
     11       4.1935     -0.00000
     12       5.0696     -0.00000
     13       5.2553     -0.00000
     14       6.1575     -0.00000
     15       7.0566     -0.00000
     16       7.3437     -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  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.066  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  15.767   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
115.398 -61.638   0.000  -0.123   0.000  -0.000  -0.016  -0.000
-61.638  32.923  -0.000   0.056  -0.000   0.000   0.010   0.000
  0.000  -0.000   2.075   0.000  -0.000  -0.322  -0.000   0.000
 -0.123   0.056   0.000   1.753  -0.000  -0.000  -0.268   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
 -0.016   0.010  -0.000  -0.268   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     54.1512: real time     54.3407
    FORNL :  cpu time      0.2266: real time      0.2282
    FORCOR:  cpu time      1.2536: 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
 -----------------------------------------------------------------------------------------------
   0.725E-04 -.334E-04 0.183E+03   0.442E-13 0.270E-13 -.182E+03   -.765E-04 0.407E-04 -.119E+01
   -.121E-04 0.128E-04 0.918E+02   0.807E-14 0.434E-14 -.915E+02   0.580E-05 -.159E-04 -.149E+00
   -.186E-04 0.204E-04 -.851E-01   -.142E-12 -.856E-13 0.878E-01   0.214E-04 -.193E-04 -.135E-02
   0.346E-04 0.113E-04 -.919E+02   0.135E-12 0.798E-13 0.917E+02   -.367E-04 -.308E-05 0.186E+00
   -.730E-04 0.799E-04 -.182E+03   -.402E-13 -.222E-13 0.181E+03   0.780E-04 -.948E-04 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.584E-05 0.970E-04 0.360E-02   0.439E-14 0.346E-14 0.000E+00   -.793E-05 -.923E-04 -.408E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000007     -0.152377
      0.00000      0.00000      2.33817        -0.000005     -0.000003      0.093329
      1.42873      0.82488      4.66621         0.000003      0.000001      0.001588
      2.85746      1.64976      6.99428        -0.000001      0.000008     -0.074708
      0.00000      0.00000      9.33978         0.000005     -0.000014      0.132168
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002     -0.000803


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82263182 eV

  energy  without entropy=      -13.82082034  energy(sigma->0) =      -13.82202799
 
 d Force = 0.1999531E-02[ 0.182E-02, 0.218E-02]  d Energy = 0.2056286E-02-0.568E-04
 d Force = 0.4106697E+00[ 0.408E+00, 0.413E+00]  d Ewald  = 0.4106705E+00-0.807E-06


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


    POTLOK:  cpu time      1.2564: real time      1.2596


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.153E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.1674
 eigenvalue spectrum of G is  5.1674


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


    WAVPRE:  cpu time      0.0039: real time      0.0756
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0281: real time      0.0282
    POTLOK:  cpu time      1.2542: real time      1.2573
    EDDIAG:  cpu time     77.2152: real time     77.5055
    CHARGE:  cpu time      0.0915: real time      0.0920
 writing wavefunctions
     LOOP+:  cpu time   1085.1239: real time   1089.2491


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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     77.5478: real time     77.8416
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0928: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time     78.9013: real time     79.1991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3957310E-01  (-0.2786011E-01)
 number of electron      15.0000000 magnetization      -0.0002225
 augmentation part       -0.0010081 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -704.85068191
  -exchange      EXHF   =        33.28160923
  -V(xc)+E(xc)   XCENC  =       -83.54141726
  PAW double counting   =     99304.70402080   -99203.74315064
  entropy T*S    EENTRO =         0.00242571
  eigenvalues    EBANDS =       -32.32835522
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78305296 eV

  energy without entropy =      -13.78547867  energy(sigma->0) =      -13.78386153
  exchange ACFDT corr.  =        -0.00408211  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     77.8007: real time     78.1040
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0929: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time     79.1514: real time     79.4582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1999650E-01  (-0.1803285E-01)
 number of electron      15.0000000 magnetization      -0.0002262
 augmentation part       -0.0009111 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -702.55850724
  -exchange      EXHF   =        33.26963139
  -V(xc)+E(xc)   XCENC  =       -83.54605938
  PAW double counting   =     99262.49071204   -99161.52942226
  entropy T*S    EENTRO =         0.00251537
  eigenvalues    EBANDS =       -34.62433370
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80304946 eV

  energy without entropy =      -13.80556482  energy(sigma->0) =      -13.80388791
  exchange ACFDT corr.  =        -0.00438378  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4588
    SETDIJ:  cpu time      0.8000: real time      0.8020
    TRIAL :  cpu time     77.8795: real time     78.1764
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0925: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time     79.2309: real time     79.5319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235371E-01  (-0.7927425E-02)
 number of electron      15.0000000 magnetization      -0.0002298
 augmentation part       -0.0008403 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.04818010
  -exchange      EXHF   =        33.25979623
  -V(xc)+E(xc)   XCENC  =       -83.54994746
  PAW double counting   =     99248.30175546   -99147.34012875
  entropy T*S    EENTRO =         0.00272496
  eigenvalues    EBANDS =       -36.13371790
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81540317 eV

  energy without entropy =      -13.81812813  energy(sigma->0) =      -13.81631149
  exchange ACFDT corr.  =        -0.00403890  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.8005: real time      0.8023
    TRIAL :  cpu time     77.7392: real time     78.0255
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0928: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time     79.0915: real time     79.3815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5078377E-02  (-0.4241725E-02)
 number of electron      15.0000000 magnetization      -0.0002332
 augmentation part       -0.0007990 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.09556393
  -exchange      EXHF   =        33.25766882
  -V(xc)+E(xc)   XCENC  =       -83.55105251
  PAW double counting   =     99276.50492997   -99175.54342265
  entropy T*S    EENTRO =         0.00290942
  eigenvalues    EBANDS =       -36.08827019
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82048155 eV

  energy without entropy =      -13.82339097  energy(sigma->0) =      -13.82145136
  exchange ACFDT corr.  =        -0.00389140  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7993: real time      0.8010
    TRIAL :  cpu time     78.0737: real time     78.3624
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0927: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time     79.4250: real time     79.7173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2895617E-02  (-0.2387776E-02)
 number of electron      15.0000000 magnetization      -0.0002365
 augmentation part       -0.0007693 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.64379959
  -exchange      EXHF   =        33.26020041
  -V(xc)+E(xc)   XCENC  =       -83.55041372
  PAW double counting   =     99331.15994546   -99230.19867707
  entropy T*S    EENTRO =         0.00299368
  eigenvalues    EBANDS =       -35.54604606
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82337717 eV

  energy without entropy =      -13.82637084  energy(sigma->0) =      -13.82437506
  exchange ACFDT corr.  =        -0.00374448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.8006: real time      0.8023
    TRIAL :  cpu time     78.2395: real time     78.5276
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0941: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time     79.5931: real time     79.8849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1758508E-02  (-0.1414287E-02)
 number of electron      15.0000000 magnetization      -0.0002398
 augmentation part       -0.0007399 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.86362470
  -exchange      EXHF   =        33.26320743
  -V(xc)+E(xc)   XCENC  =       -83.54948068
  PAW double counting   =     99403.69351838   -99302.73257345
  entropy T*S    EENTRO =         0.00301657
  eigenvalues    EBANDS =       -35.33168030
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82513567 eV

  energy without entropy =      -13.82815224  energy(sigma->0) =      -13.82614120
  exchange ACFDT corr.  =        -0.00361814  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7991: real time      0.8008
    TRIAL :  cpu time     78.0729: real time     78.3583
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0941: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time     79.4255: real time     79.7146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9234585E-03  (-0.5752813E-03)
 number of electron      15.0000000 magnetization      -0.0002430
 augmentation part       -0.0007075 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.82800633
  -exchange      EXHF   =        33.26531414
  -V(xc)+E(xc)   XCENC  =       -83.54876584
  PAW double counting   =     99486.01894949   -99385.05816853
  entropy T*S    EENTRO =         0.00304202
  eigenvalues    EBANDS =       -35.37090261
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82605913 eV

  energy without entropy =      -13.82910115  energy(sigma->0) =      -13.82707314
  exchange ACFDT corr.  =        -0.00359717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7990: real time      0.8008
    TRIAL :  cpu time     77.7520: real time     78.0374
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0945: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time     79.1056: real time     79.3947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4199375E-03  (-0.4022612E-03)
 number of electron      15.0000000 magnetization      -0.0002464
 augmentation part       -0.0006716 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.86011157
  -exchange      EXHF   =        33.26669657
  -V(xc)+E(xc)   XCENC  =       -83.54826081
  PAW double counting   =     99570.11069510   -99469.15001328
  entropy T*S    EENTRO =         0.00308827
  eigenvalues    EBANDS =       -35.34103107
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82647907 eV

  energy without entropy =      -13.82956733  energy(sigma->0) =      -13.82750849
  exchange ACFDT corr.  =        -0.00357789  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7991: real time      0.8009
    TRIAL :  cpu time     78.2012: real time     78.4843
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time     79.5538: real time     79.8405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3040877E-03  (-0.2605186E-03)
 number of electron      15.0000000 magnetization      -0.0002497
 augmentation part       -0.0006341 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.98570682
  -exchange      EXHF   =        33.26732226
  -V(xc)+E(xc)   XCENC  =       -83.54801066
  PAW double counting   =     99650.67013336   -99549.70946854
  entropy T*S    EENTRO =         0.00313434
  eigenvalues    EBANDS =       -35.21664500
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82678316 eV

  energy without entropy =      -13.82991750  energy(sigma->0) =      -13.82782794
  exchange ACFDT corr.  =        -0.00353535  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.8002: real time      0.8019
    TRIAL :  cpu time     77.8258: real time     78.1118
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0954: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time     79.1801: real time     79.4697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1952219E-03  (-0.1328377E-03)
 number of electron      15.0000000 magnetization      -0.0002531
 augmentation part       -0.0005980 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -702.04383230
  -exchange      EXHF   =        33.26715268
  -V(xc)+E(xc)   XCENC  =       -83.54805173
  PAW double counting   =     99724.92071945   -99623.95992429
  entropy T*S    EENTRO =         0.00316531
  eigenvalues    EBANDS =       -35.15868051
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82697838 eV

  energy without entropy =      -13.83014369  energy(sigma->0) =      -13.82803348
  exchange ACFDT corr.  =        -0.00349361  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7995: real time      0.8012
    TRIAL :  cpu time     77.7215: real time     78.0078
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0954: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time     79.0747: real time     79.3646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9911738E-04  (-0.7350986E-04)
 number of electron      15.0000000 magnetization      -0.0002564
 augmentation part       -0.0005675 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.98362961
  -exchange      EXHF   =        33.26657386
  -V(xc)+E(xc)   XCENC  =       -83.54825277
  PAW double counting   =     99792.07390136   -99691.11309920
  entropy T*S    EENTRO =         0.00318764
  eigenvalues    EBANDS =       -35.21824042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82707750 eV

  energy without entropy =      -13.83026514  energy(sigma->0) =      -13.82814004
  exchange ACFDT corr.  =        -0.00346664  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7996: real time      0.8014
    TRIAL :  cpu time     78.1461: real time     78.4337
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0950: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time     79.5003: real time     79.7916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5332291E-04  (-0.3511238E-04)
 number of electron      15.0000000 magnetization      -0.0002596
 augmentation part       -0.0005427 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.90157912
  -exchange      EXHF   =        33.26614318
  -V(xc)+E(xc)   XCENC  =       -83.54841835
  PAW double counting   =     99850.45764288   -99749.49683492
  entropy T*S    EENTRO =         0.00321170
  eigenvalues    EBANDS =       -35.29977610
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82713082 eV

  energy without entropy =      -13.83034252  energy(sigma->0) =      -13.82820139
  exchange ACFDT corr.  =        -0.00344779  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7986: real time      0.8004
    TRIAL :  cpu time     78.0365: real time     78.3284
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0952: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time     79.3893: real time     79.6849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2676766E-04  (-0.2018257E-04)
 number of electron      15.0000000 magnetization      -0.0002627
 augmentation part       -0.0005230 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.88164190
  -exchange      EXHF   =        33.26608909
  -V(xc)+E(xc)   XCENC  =       -83.54846222
  PAW double counting   =     99901.33888008   -99800.37811510
  entropy T*S    EENTRO =         0.00323702
  eigenvalues    EBANDS =       -35.31962322
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82715759 eV

  energy without entropy =      -13.83039461  energy(sigma->0) =      -13.82823659
  exchange ACFDT corr.  =        -0.00342652  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7983: real time      0.8001
    TRIAL :  cpu time     78.0388: real time     78.3229
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     79.3913: real time     79.6790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439607E-04  (-0.8988266E-05)
 number of electron      15.0000000 magnetization      -0.0002659
 augmentation part       -0.0005069 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.91258786
  -exchange      EXHF   =        33.26627224
  -V(xc)+E(xc)   XCENC  =       -83.54842487
  PAW double counting   =     99944.92496485   -99843.96425166
  entropy T*S    EENTRO =         0.00325768
  eigenvalues    EBANDS =       -35.28888568
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82717198 eV

  energy without entropy =      -13.83042966  energy(sigma->0) =      -13.82825788
  exchange ACFDT corr.  =        -0.00340357  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7982: real time      0.7998
    TRIAL :  cpu time     77.9939: real time     78.2827
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.4318: real time     77.7168
    CHARGE:  cpu time      0.0946: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time    156.7775: real time    157.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6565061E-05  (-0.4887845E-05)
 number of electron      15.0000000 magnetization      -0.0002690
 augmentation part       -0.0004935 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.11111973
  -Hartree energ DENC   =      -701.94049312
  -exchange      EXHF   =        33.26651050
  -V(xc)+E(xc)   XCENC  =       -83.54838663
  PAW double counting   =     99981.78578712   -99880.82510023
  entropy T*S    EENTRO =         0.00327180
  eigenvalues    EBANDS =       -35.26119611
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82717855 eV

  energy without entropy =      -13.83045035  energy(sigma->0) =      -13.82826915
  exchange ACFDT corr.  =        -0.00338509  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9250


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8943       2 -69.7634       3 -69.8441       4 -69.7635       5 -69.9099
 
 
 
 E-fermi :   3.2596     XC(G=0):  -5.1222     alpha+bet : -8.9779

 Fermi energy:         3.2595543379

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9192      1.00000
      2      -9.9519      1.00000
      3      -8.6184      1.00000
      4      -6.7867      1.00000
      5      -4.3351      1.00000
      6      -1.5981      1.00000
      7       1.6328      1.00000
      8       4.6071     -0.00000
      9       5.4115     -0.00000
     10       7.9263     -0.00000
     11       7.9831     -0.00000
     12      11.8876      0.00000
     13      12.1820      0.00000
     14      16.0448      0.00000
     15      16.2617      0.00000
     16      16.5228      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4499      1.00000
      2      -9.4812      1.00000
      3      -8.1452      1.00000
      4      -6.3106      1.00000
      5      -3.8497      1.00000
      6      -1.1260      1.00000
      7       2.1103      1.00000
      8       5.0157     -0.00000
      9       5.8029     -0.00000
     10       8.2957     -0.00000
     11       8.3473     -0.00000
     12      11.3203      0.00000
     13      11.8662      0.00000
     14      12.2913      0.00000
     15      12.6878      0.00000
     16      13.1995      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4499      1.00000
      2      -9.4812      1.00000
      3      -8.1452      1.00000
      4      -6.3106      1.00000
      5      -3.8497      1.00000
      6      -1.1260      1.00000
      7       2.1103      1.00000
      8       5.0157     -0.00000
      9       5.8029     -0.00000
     10       8.2957     -0.00000
     11       8.3473     -0.00000
     12      11.3203      0.00000
     13      11.8663      0.00000
     14      12.2914      0.00000
     15      12.6882      0.00000
     16      13.2046      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4499      1.00000
      2      -9.4812      1.00000
      3      -8.1452      1.00000
      4      -6.3106      1.00000
      5      -3.8497      1.00000
      6      -1.1260      1.00000
      7       2.1103      1.00000
      8       5.0157     -0.00000
      9       5.8029     -0.00000
     10       8.2957     -0.00000
     11       8.3473     -0.00000
     12      11.3203      0.00000
     13      11.8662      0.00000
     14      12.2908      0.00000
     15      12.6864      0.00000
     16      13.1976      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0409      1.00000
      2      -8.0677      1.00000
      3      -6.7234      1.00000
      4      -4.8822      1.00000
      5      -2.4017      1.00000
      6       0.2772      1.00000
      7       3.4329     -0.00360
      8       5.6466     -0.00000
      9       6.5362     -0.00000
     10       6.9062     -0.00000
     11       7.0494     -0.00000
     12       8.0763     -0.00000
     13       9.3935      0.00000
     14       9.5687      0.00000
     15       9.7993      0.00000
     16      11.6099      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0409      1.00000
      2      -8.0677      1.00000
      3      -6.7234      1.00000
      4      -4.8822      1.00000
      5      -2.4017      1.00000
      6       0.2772      1.00000
      7       3.4328     -0.00359
      8       5.6466     -0.00000
      9       6.5362     -0.00000
     10       6.9062     -0.00000
     11       7.0494     -0.00000
     12       8.0763     -0.00000
     13       9.3935      0.00000
     14       9.5687      0.00000
     15       9.7993      0.00000
     16      11.5976      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0409      1.00000
      2      -8.0677      1.00000
      3      -6.7234      1.00000
      4      -4.8822      1.00000
      5      -2.4017      1.00000
      6       0.2772      1.00000
      7       3.4328     -0.00359
      8       5.6466     -0.00000
      9       6.5362     -0.00000
     10       6.9062     -0.00000
     11       7.0494     -0.00000
     12       8.0763     -0.00000
     13       9.3935      0.00000
     14       9.5687      0.00000
     15       9.7993      0.00000
     16      11.5921      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6845      1.00000
      2      -5.7041      1.00000
      3      -4.3483      1.00000
      4      -2.5149      1.00000
      5      -0.1400      1.00000
      6       0.8545      1.00000
      7       1.8726      1.00000
      8       2.8441      1.00611
      9       3.3933      0.05381
     10       5.0415     -0.00000
     11       5.8260     -0.00000
     12       7.3178     -0.00000
     13       8.3277     -0.00000
     14       8.9445      0.00000
     15       9.5772      0.00000
     16      10.7812      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6845      1.00000
      2      -5.7041      1.00000
      3      -4.3483      1.00000
      4      -2.5149      1.00000
      5      -0.1400      1.00000
      6       0.8545      1.00000
      7       1.8726      1.00000
      8       2.8440      1.00611
      9       3.3933      0.05379
     10       5.0415     -0.00000
     11       5.8260     -0.00000
     12       7.3178     -0.00000
     13       8.3281     -0.00000
     14       8.9446      0.00000
     15       9.5765      0.00000
     16      10.9499      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6845      1.00000
      2      -5.7041      1.00000
      3      -4.3483      1.00000
      4      -2.5149      1.00000
      5      -0.1400      1.00000
      6       0.8545      1.00000
      7       1.8726      1.00000
      8       2.8441      1.00611
      9       3.3934      0.05375
     10       5.0415     -0.00000
     11       5.8260     -0.00000
     12       7.3178     -0.00000
     13       8.3278     -0.00000
     14       8.9443      0.00000
     15       9.5762      0.00000
     16      10.6038      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3767      1.00000
      2      -3.3571      1.00000
      3      -2.4043      1.00000
      4      -2.3929      1.00000
      5      -1.2787      1.00000
      6      -0.8961      1.00000
      7       0.6165      1.00000
      8       1.3506      1.00000
      9       3.3821      0.07482
     10       3.5407     -0.03178
     11       5.6606     -0.00000
     12       6.0144     -0.00000
     13       8.4209     -0.00000
     14       8.8664      0.00000
     15      10.3517      0.00000
     16      10.5634      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3767      1.00000
      2      -3.3571      1.00000
      3      -2.4043      1.00000
      4      -2.3929      1.00000
      5      -1.2787      1.00000
      6      -0.8961      1.00000
      7       0.6165      1.00000
      8       1.3506      1.00000
      9       3.3821      0.07481
     10       3.5407     -0.03178
     11       5.6606     -0.00000
     12       6.0144     -0.00000
     13       8.4209     -0.00000
     14       8.8659      0.00000
     15      10.2562      0.00000
     16      10.4865      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3767      1.00000
      2      -3.3571      1.00000
      3      -2.4043      1.00000
      4      -2.3929      1.00000
      5      -1.2787      1.00000
      6      -0.8961      1.00000
      7       0.6165      1.00000
      8       1.3507      1.00000
      9       3.3822      0.07466
     10       3.5407     -0.03178
     11       5.6606     -0.00000
     12       6.0144     -0.00000
     13       8.4209     -0.00000
     14       8.8660      0.00000
     15      10.5013      0.00000
     16      11.2053      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.5393      1.00000
      3      -7.1979      1.00000
      4      -5.3586      1.00000
      5      -2.8828      1.00000
      6      -0.1858      1.00000
      7       3.0255      1.03510
      8       5.7787     -0.00000
      9       6.5667     -0.00000
     10       8.5481     -0.00000
     11       8.6574     -0.00000
     12       9.3240      0.00000
     13       9.4851      0.00000
     14       9.7137      0.00000
     15       9.9230      0.00000
     16      10.6349      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.5393      1.00000
      3      -7.1979      1.00000
      4      -5.3586      1.00000
      5      -2.8828      1.00000
      6      -0.1858      1.00000
      7       3.0255      1.03510
      8       5.7787     -0.00000
      9       6.5667     -0.00000
     10       8.5481     -0.00000
     11       8.6574     -0.00000
     12       9.3240      0.00000
     13       9.4831      0.00000
     14       9.7137      0.00000
     15       9.9235      0.00000
     16      10.6524      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5111      1.00000
      2      -8.5393      1.00000
      3      -7.1979      1.00000
      4      -5.3586      1.00000
      5      -2.8828      1.00000
      6      -0.1858      1.00000
      7       3.0255      1.03510
      8       5.7787     -0.00000
      9       6.5667     -0.00000
     10       8.5481     -0.00000
     11       8.6574     -0.00000
     12       9.3240      0.00000
     13       9.4841      0.00000
     14       9.7146      0.00000
     15       9.9231      0.00000
     16      10.6353      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6306      1.00000
      2      -6.6519      1.00000
      3      -5.2999      1.00000
      4      -3.4584      1.00000
      5      -0.9831      1.00000
      6       1.6087      1.00000
      7       3.5357     -0.03276
      8       4.5284     -0.00000
      9       5.1599     -0.00000
     10       5.9307     -0.00000
     11       6.9277     -0.00000
     12       7.4185     -0.00000
     13       7.8227     -0.00000
     14       8.1549     -0.00000
     15       8.2617     -0.00000
     16       9.2944      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6306      1.00000
      2      -6.6519      1.00000
      3      -5.2999      1.00000
      4      -3.4584      1.00000
      5      -0.9831      1.00000
      6       1.6087      1.00000
      7       3.5357     -0.03276
      8       4.5284     -0.00000
      9       5.1600     -0.00000
     10       5.9307     -0.00000
     11       6.9276     -0.00000
     12       7.4185     -0.00000
     13       7.8221     -0.00000
     14       8.1549     -0.00000
     15       8.2617     -0.00000
     16       9.2946      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6306      1.00000
      2      -6.6519      1.00000
      3      -5.2999      1.00000
      4      -3.4584      1.00000
      5      -0.9831      1.00000
      6       1.6087      1.00000
      7       3.5357     -0.03276
      8       4.5284     -0.00000
      9       5.1600     -0.00000
     10       5.9308     -0.00000
     11       6.9276     -0.00000
     12       7.4185     -0.00000
     13       7.8223     -0.00000
     14       8.1552     -0.00000
     15       8.2618     -0.00000
     16       9.2936      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6306      1.00000
      2      -6.6519      1.00000
      3      -5.2999      1.00000
      4      -3.4584      1.00000
      5      -0.9831      1.00000
      6       1.6087      1.00000
      7       3.5357     -0.03276
      8       4.5284     -0.00000
      9       5.1600     -0.00000
     10       5.9307     -0.00000
     11       6.9277     -0.00000
     12       7.4186     -0.00000
     13       7.8226     -0.00000
     14       8.1559     -0.00000
     15       8.2622     -0.00000
     16      10.0379      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6306      1.00000
      2      -6.6519      1.00000
      3      -5.2999      1.00000
      4      -3.4584      1.00000
      5      -0.9831      1.00000
      6       1.6087      1.00000
      7       3.5357     -0.03276
      8       4.5284     -0.00000
      9       5.1600     -0.00000
     10       5.9308     -0.00000
     11       6.9277     -0.00000
     12       7.4185     -0.00000
     13       7.8218     -0.00000
     14       8.1550     -0.00000
     15       8.2617     -0.00000
     16       9.2967      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6306      1.00000
      2      -6.6519      1.00000
      3      -5.2999      1.00000
      4      -3.4584      1.00000
      5      -0.9831      1.00000
      6       1.6087      1.00000
      7       3.5357     -0.03276
      8       4.5284     -0.00000
      9       5.1600     -0.00000
     10       5.9307     -0.00000
     11       6.9276     -0.00000
     12       7.4185     -0.00000
     13       7.8220     -0.00000
     14       8.1556     -0.00000
     15       8.2617     -0.00000
     16       9.4027      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7968      1.00000
      2      -3.8128      1.00000
      3      -2.4622      1.00000
      4      -1.0315      1.00000
      5      -0.7417      1.00000
      6      -0.0529      1.00000
      7       1.2976      1.00000
      8       2.2290      1.00000
      9       3.2852      0.39353
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2395     -0.00000
     13       7.1399     -0.00000
     14       7.7612     -0.00000
     15       8.1707     -0.00000
     16       8.5747     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7968      1.00000
      2      -3.8128      1.00000
      3      -2.4622      1.00000
      4      -1.0315      1.00000
      5      -0.7417      1.00000
      6      -0.0529      1.00000
      7       1.2976      1.00000
      8       2.2290      1.00000
      9       3.2852      0.39350
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2395     -0.00000
     13       7.1398     -0.00000
     14       7.7611     -0.00000
     15       8.1707     -0.00000
     16       8.5729     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7968      1.00000
      2      -3.8128      1.00000
      3      -2.4622      1.00000
      4      -1.0315      1.00000
      5      -0.7417      1.00000
      6      -0.0529      1.00000
      7       1.2976      1.00000
      8       2.2290      1.00000
      9       3.2852      0.39326
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2395     -0.00000
     13       7.1398     -0.00000
     14       7.7611     -0.00000
     15       8.1707     -0.00000
     16       8.5742     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7968      1.00000
      2      -3.8128      1.00000
      3      -2.4622      1.00000
      4      -1.0315      1.00000
      5      -0.7417      1.00000
      6      -0.0529      1.00000
      7       1.2976      1.00000
      8       2.2290      1.00000
      9       3.2852      0.39356
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2395     -0.00000
     13       7.1398     -0.00000
     14       7.7611     -0.00000
     15       8.1707     -0.00000
     16       8.5728     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7968      1.00000
      2      -3.8128      1.00000
      3      -2.4622      1.00000
      4      -1.0315      1.00000
      5      -0.7417      1.00000
      6      -0.0529      1.00000
      7       1.2976      1.00000
      8       2.2290      1.00000
      9       3.2853      0.39324
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2395     -0.00000
     13       7.1399     -0.00000
     14       7.7611     -0.00000
     15       8.1708     -0.00000
     16       8.5728     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7968      1.00000
      2      -3.8128      1.00000
      3      -2.4622      1.00000
      4      -1.0315      1.00000
      5      -0.7417      1.00000
      6      -0.0529      1.00000
      7       1.2976      1.00000
      8       2.2290      1.00000
      9       3.2852      0.39350
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2395     -0.00000
     13       7.1398     -0.00000
     14       7.7611     -0.00000
     15       8.1707     -0.00000
     16       8.5738     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2772      1.00000
      2      -4.2896      1.00000
      3      -2.9317      1.00000
      4      -1.1263      1.00000
      5       1.1333      1.00000
      6       2.0618      1.00000
      7       2.2356      1.00000
      8       2.9885      1.03310
      9       3.5059     -0.03545
     10       4.2499     -0.00000
     11       4.4874     -0.00000
     12       4.8470     -0.00000
     13       6.1784     -0.00000
     14       6.8246     -0.00000
     15       7.2552     -0.00000
     16       8.7155      0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2772      1.00000
      2      -4.2895      1.00000
      3      -2.9317      1.00000
      4      -1.1263      1.00000
      5       1.1333      1.00000
      6       2.0618      1.00000
      7       2.2356      1.00000
      8       2.9885      1.03310
      9       3.5059     -0.03545
     10       4.2499     -0.00000
     11       4.4874     -0.00000
     12       4.8470     -0.00000
     13       6.1784     -0.00000
     14       6.8245     -0.00000
     15       7.2553     -0.00000
     16       8.7560      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2772      1.00000
      2      -4.2895      1.00000
      3      -2.9317      1.00000
      4      -1.1263      1.00000
      5       1.1333      1.00000
      6       2.0618      1.00000
      7       2.2356      1.00000
      8       2.9885      1.03310
      9       3.5059     -0.03545
     10       4.2499     -0.00000
     11       4.4874     -0.00000
     12       4.8470     -0.00000
     13       6.1784     -0.00000
     14       6.8245     -0.00000
     15       7.2551     -0.00000
     16       8.7102     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9922      1.00000
      2      -1.9743      1.00000
      3      -1.0429      1.00000
      4      -0.9773      1.00000
      5       0.0926      1.00000
      6       0.4576      1.00000
      7       1.6754      1.00000
      8       1.8680      1.00000
      9       2.5135      1.00000
     10       2.5998      1.00002
     11       4.2125     -0.00000
     12       5.0579     -0.00000
     13       5.2725     -0.00000
     14       6.1167     -0.00000
     15       7.0446     -0.00000
     16       7.3465     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9922      1.00000
      2      -1.9743      1.00000
      3      -1.0429      1.00000
      4      -0.9773      1.00000
      5       0.0926      1.00000
      6       0.4576      1.00000
      7       1.6754      1.00000
      8       1.8680      1.00000
      9       2.5135      1.00000
     10       2.5997      1.00002
     11       4.2125     -0.00000
     12       5.0579     -0.00000
     13       5.2724     -0.00000
     14       6.1167     -0.00000
     15       7.0446     -0.00000
     16       7.3482     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9922      1.00000
      2      -1.9743      1.00000
      3      -1.0429      1.00000
      4      -0.9772      1.00000
      5       0.0926      1.00000
      6       0.4576      1.00000
      7       1.6754      1.00000
      8       1.8680      1.00000
      9       2.5135      1.00000
     10       2.5998      1.00002
     11       4.2125     -0.00000
     12       5.0579     -0.00000
     13       5.2724     -0.00000
     14       6.1167     -0.00000
     15       7.0448     -0.00000
     16       7.3457     -0.00000
 Fermi energy:         3.2595543379

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9193      1.00000
      2      -9.9520      1.00000
      3      -8.6185      1.00000
      4      -6.7868      1.00000
      5      -4.3352      1.00000
      6      -1.5982      1.00000
      7       1.6327      1.00000
      8       4.6070     -0.00000
      9       5.4115     -0.00000
     10       7.9263     -0.00000
     11       7.9831     -0.00000
     12      11.8875      0.00000
     13      12.1820      0.00000
     14      16.0481      0.00000
     15      16.3879      0.00000
     16      16.7107      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4500      1.00000
      2      -9.4813      1.00000
      3      -8.1453      1.00000
      4      -6.3108      1.00000
      5      -3.8498      1.00000
      6      -1.1261      1.00000
      7       2.1102      1.00000
      8       5.0156     -0.00000
      9       5.8029     -0.00000
     10       8.2957     -0.00000
     11       8.3473     -0.00000
     12      11.3204      0.00000
     13      11.8668      0.00000
     14      12.2910      0.00000
     15      12.6894      0.00000
     16      13.2378      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4500      1.00000
      2      -9.4813      1.00000
      3      -8.1453      1.00000
      4      -6.3108      1.00000
      5      -3.8498      1.00000
      6      -1.1261      1.00000
      7       2.1102      1.00000
      8       5.0156     -0.00000
      9       5.8029     -0.00000
     10       8.2957     -0.00000
     11       8.3473     -0.00000
     12      11.3202      0.00000
     13      11.8661      0.00000
     14      12.2917      0.00000
     15      12.6892      0.00000
     16      13.2214      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4500      1.00000
      2      -9.4813      1.00000
      3      -8.1453      1.00000
      4      -6.3108      1.00000
      5      -3.8498      1.00000
      6      -1.1261      1.00000
      7       2.1102      1.00000
      8       5.0156     -0.00000
      9       5.8029     -0.00000
     10       8.2957     -0.00000
     11       8.3473     -0.00000
     12      11.3202      0.00000
     13      11.8662      0.00000
     14      12.2909      0.00000
     15      12.6866      0.00000
     16      13.1938      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0411      1.00000
      2      -8.0678      1.00000
      3      -6.7235      1.00000
      4      -4.8824      1.00000
      5      -2.4018      1.00000
      6       0.2772      1.00000
      7       3.4328     -0.00352
      8       5.6466     -0.00000
      9       6.5361     -0.00000
     10       6.9061     -0.00000
     11       7.0494     -0.00000
     12       8.0762     -0.00000
     13       9.3934      0.00000
     14       9.5686      0.00000
     15       9.7992      0.00000
     16      11.6071      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0411      1.00000
      2      -8.0678      1.00000
      3      -6.7235      1.00000
      4      -4.8824      1.00000
      5      -2.4018      1.00000
      6       0.2771      1.00000
      7       3.4328     -0.00352
      8       5.6466     -0.00000
      9       6.5361     -0.00000
     10       6.9061     -0.00000
     11       7.0494     -0.00000
     12       8.0762     -0.00000
     13       9.3934      0.00000
     14       9.5686      0.00000
     15       9.7992      0.00000
     16      11.5892      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0411      1.00000
      2      -8.0678      1.00000
      3      -6.7235      1.00000
      4      -4.8824      1.00000
      5      -2.4018      1.00000
      6       0.2771      1.00000
      7       3.4328     -0.00353
      8       5.6466     -0.00000
      9       6.5361     -0.00000
     10       6.9061     -0.00000
     11       7.0494     -0.00000
     12       8.0762     -0.00000
     13       9.3934      0.00000
     14       9.5686      0.00000
     15       9.7991      0.00000
     16      11.6965      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6846      1.00000
      2      -5.7042      1.00000
      3      -4.3484      1.00000
      4      -2.5151      1.00000
      5      -0.1402      1.00000
      6       0.8544      1.00000
      7       1.8726      1.00000
      8       2.8440      1.00610
      9       3.3932      0.05409
     10       5.0412     -0.00000
     11       5.8259     -0.00000
     12       7.3177     -0.00000
     13       8.3278     -0.00000
     14       8.9445      0.00000
     15       9.5765      0.00000
     16      10.6198      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6846      1.00000
      2      -5.7042      1.00000
      3      -4.3484      1.00000
      4      -2.5151      1.00000
      5      -0.1402      1.00000
      6       0.8544      1.00000
      7       1.8725      1.00000
      8       2.8440      1.00610
      9       3.3932      0.05410
     10       5.0412     -0.00000
     11       5.8259     -0.00000
     12       7.3177     -0.00000
     13       8.3277     -0.00000
     14       8.9443      0.00000
     15       9.5770      0.00000
     16      10.9580      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6846      1.00000
      2      -5.7042      1.00000
      3      -4.3485      1.00000
      4      -2.5151      1.00000
      5      -0.1402      1.00000
      6       0.8544      1.00000
      7       1.8725      1.00000
      8       2.8440      1.00610
      9       3.3932      0.05414
     10       5.0412     -0.00000
     11       5.8259     -0.00000
     12       7.3177     -0.00000
     13       8.3279     -0.00000
     14       8.9445      0.00000
     15       9.5769      0.00000
     16      10.6168      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3768      1.00000
      2      -3.3572      1.00000
      3      -2.4044      1.00000
      4      -2.3930      1.00000
      5      -1.2788      1.00000
      6      -0.8963      1.00000
      7       0.6163      1.00000
      8       1.3503      1.00000
      9       3.3820      0.07516
     10       3.5406     -0.03180
     11       5.6604     -0.00000
     12       6.0144     -0.00000
     13       8.4208     -0.00000
     14       8.8668      0.00000
     15      10.5174      0.00000
     16      10.8859      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3768      1.00000
      2      -3.3572      1.00000
      3      -2.4044      1.00000
      4      -2.3930      1.00000
      5      -1.2788      1.00000
      6      -0.8963      1.00000
      7       0.6163      1.00000
      8       1.3503      1.00000
      9       3.3819      0.07522
     10       3.5406     -0.03180
     11       5.6604     -0.00000
     12       6.0144     -0.00000
     13       8.4208     -0.00000
     14       8.8658      0.00000
     15      10.4086      0.00000
     16      10.5116      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3768      1.00000
      2      -3.3572      1.00000
      3      -2.4044      1.00000
      4      -2.3930      1.00000
      5      -1.2788      1.00000
      6      -0.8963      1.00000
      7       0.6163      1.00000
      8       1.3503      1.00000
      9       3.3819      0.07525
     10       3.5406     -0.03180
     11       5.6604     -0.00000
     12       6.0144     -0.00000
     13       8.4208     -0.00000
     14       8.8661      0.00000
     15      10.5377      0.00000
     16      11.4293      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5112      1.00000
      2      -8.5394      1.00000
      3      -7.1980      1.00000
      4      -5.3588      1.00000
      5      -2.8829      1.00000
      6      -0.1859      1.00000
      7       3.0254      1.03511
      8       5.7787     -0.00000
      9       6.5667     -0.00000
     10       8.5480     -0.00000
     11       8.6574     -0.00000
     12       9.3239      0.00000
     13       9.4847      0.00000
     14       9.7137      0.00000
     15       9.9230      0.00000
     16      10.6358      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5112      1.00000
      2      -8.5394      1.00000
      3      -7.1980      1.00000
      4      -5.3588      1.00000
      5      -2.8829      1.00000
      6      -0.1859      1.00000
      7       3.0254      1.03511
      8       5.7787     -0.00000
      9       6.5667     -0.00000
     10       8.5480     -0.00000
     11       8.6576     -0.00000
     12       9.3239      0.00000
     13       9.4831      0.00000
     14       9.7133      0.00000
     15       9.9274      0.00000
     16      10.7548      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5112      1.00000
      2      -8.5394      1.00000
      3      -7.1980      1.00000
      4      -5.3588      1.00000
      5      -2.8829      1.00000
      6      -0.1859      1.00000
      7       3.0254      1.03511
      8       5.7787     -0.00000
      9       6.5667     -0.00000
     10       8.5480     -0.00000
     11       8.6574     -0.00000
     12       9.3239      0.00000
     13       9.4831      0.00000
     14       9.7139      0.00000
     15       9.9230      0.00000
     16      10.6638      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6307      1.00000
      2      -6.6520      1.00000
      3      -5.3000      1.00000
      4      -3.4586      1.00000
      5      -0.9832      1.00000
      6       1.6086      1.00000
      7       3.5356     -0.03277
      8       4.5284     -0.00000
      9       5.1599     -0.00000
     10       5.9306     -0.00000
     11       6.9277     -0.00000
     12       7.4183     -0.00000
     13       7.8226     -0.00000
     14       8.1552     -0.00000
     15       8.2618     -0.00000
     16       9.7742      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6307      1.00000
      2      -6.6520      1.00000
      3      -5.3000      1.00000
      4      -3.4586      1.00000
      5      -0.9832      1.00000
      6       1.6086      1.00000
      7       3.5356     -0.03277
      8       4.5284     -0.00000
      9       5.1598     -0.00000
     10       5.9306     -0.00000
     11       6.9276     -0.00000
     12       7.4183     -0.00000
     13       7.8217     -0.00000
     14       8.1548     -0.00000
     15       8.2621     -0.00000
     16       9.2960      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6307      1.00000
      2      -6.6520      1.00000
      3      -5.3000      1.00000
      4      -3.4586      1.00000
      5      -0.9832      1.00000
      6       1.6086      1.00000
      7       3.5356     -0.03277
      8       4.5284     -0.00000
      9       5.1598     -0.00000
     10       5.9306     -0.00000
     11       6.9276     -0.00000
     12       7.4183     -0.00000
     13       7.8228     -0.00000
     14       8.1548     -0.00000
     15       8.2626     -0.00000
     16       9.7749      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6307      1.00000
      2      -6.6520      1.00000
      3      -5.3000      1.00000
      4      -3.4586      1.00000
      5      -0.9832      1.00000
      6       1.6086      1.00000
      7       3.5356     -0.03277
      8       4.5284     -0.00000
      9       5.1599     -0.00000
     10       5.9306     -0.00000
     11       6.9276     -0.00000
     12       7.4183     -0.00000
     13       7.8220     -0.00000
     14       8.1550     -0.00000
     15       8.2616     -0.00000
     16       9.3442      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6307      1.00000
      2      -6.6520      1.00000
      3      -5.3000      1.00000
      4      -3.4586      1.00000
      5      -0.9832      1.00000
      6       1.6086      1.00000
      7       3.5356     -0.03277
      8       4.5284     -0.00000
      9       5.1598     -0.00000
     10       5.9306     -0.00000
     11       6.9276     -0.00000
     12       7.4183     -0.00000
     13       7.8221     -0.00000
     14       8.1554     -0.00000
     15       8.2616     -0.00000
     16       9.3124      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6307      1.00000
      2      -6.6520      1.00000
      3      -5.3000      1.00000
      4      -3.4586      1.00000
      5      -0.9832      1.00000
      6       1.6086      1.00000
      7       3.5356     -0.03277
      8       4.5284     -0.00000
      9       5.1598     -0.00000
     10       5.9306     -0.00000
     11       6.9276     -0.00000
     12       7.4184     -0.00000
     13       7.8245     -0.00000
     14       8.1565     -0.00000
     15       8.2639     -0.00000
     16       9.9591      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7969      1.00000
      2      -3.8129      1.00000
      3      -2.4623      1.00000
      4      -1.0316      1.00000
      5      -0.7419      1.00000
      6      -0.0530      1.00000
      7       1.2975      1.00000
      8       2.2289      1.00000
      9       3.2849      0.39452
     10       4.4839     -0.00000
     11       5.4190     -0.00000
     12       6.2394     -0.00000
     13       7.1398     -0.00000
     14       7.7611     -0.00000
     15       8.1706     -0.00000
     16       8.5761     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7969      1.00000
      2      -3.8129      1.00000
      3      -2.4623      1.00000
      4      -1.0316      1.00000
      5      -0.7419      1.00000
      6      -0.0530      1.00000
      7       1.2975      1.00000
      8       2.2289      1.00000
      9       3.2849      0.39457
     10       4.4839     -0.00000
     11       5.4190     -0.00000
     12       6.2394     -0.00000
     13       7.1398     -0.00000
     14       7.7610     -0.00000
     15       8.1707     -0.00000
     16       8.5734     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7969      1.00000
      2      -3.8129      1.00000
      3      -2.4623      1.00000
      4      -1.0316      1.00000
      5      -0.7419      1.00000
      6      -0.0530      1.00000
      7       1.2975      1.00000
      8       2.2289      1.00000
      9       3.2849      0.39464
     10       4.4839     -0.00000
     11       5.4190     -0.00000
     12       6.2394     -0.00000
     13       7.1398     -0.00000
     14       7.7615     -0.00000
     15       8.1708     -0.00000
     16       8.5728     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7969      1.00000
      2      -3.8129      1.00000
      3      -2.4623      1.00000
      4      -1.0316      1.00000
      5      -0.7419      1.00000
      6      -0.0530      1.00000
      7       1.2975      1.00000
      8       2.2289      1.00000
      9       3.2849      0.39453
     10       4.4839     -0.00000
     11       5.4190     -0.00000
     12       6.2394     -0.00000
     13       7.1398     -0.00000
     14       7.7610     -0.00000
     15       8.1706     -0.00000
     16       8.5734     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7969      1.00000
      2      -3.8129      1.00000
      3      -2.4623      1.00000
      4      -1.0316      1.00000
      5      -0.7419      1.00000
      6      -0.0530      1.00000
      7       1.2975      1.00000
      8       2.2289      1.00000
      9       3.2849      0.39465
     10       4.4839     -0.00000
     11       5.4190     -0.00000
     12       6.2394     -0.00000
     13       7.1398     -0.00000
     14       7.7610     -0.00000
     15       8.1707     -0.00000
     16       8.5733     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7969      1.00000
      2      -3.8129      1.00000
      3      -2.4623      1.00000
      4      -1.0316      1.00000
      5      -0.7419      1.00000
      6      -0.0530      1.00000
      7       1.2975      1.00000
      8       2.2289      1.00000
      9       3.2849      0.39456
     10       4.4839     -0.00000
     11       5.4190     -0.00000
     12       6.2394     -0.00000
     13       7.1398     -0.00000
     14       7.7610     -0.00000
     15       8.1706     -0.00000
     16       8.5731     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2773      1.00000
      2      -4.2897      1.00000
      3      -2.9318      1.00000
      4      -1.1265      1.00000
      5       1.1332      1.00000
      6       2.0617      1.00000
      7       2.2355      1.00000
      8       2.9884      1.03309
      9       3.5058     -0.03545
     10       4.2498     -0.00000
     11       4.4873     -0.00000
     12       4.8469     -0.00000
     13       6.1782     -0.00000
     14       6.8243     -0.00000
     15       7.2551     -0.00000
     16       8.7005     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2773      1.00000
      2      -4.2897      1.00000
      3      -2.9318      1.00000
      4      -1.1265      1.00000
      5       1.1332      1.00000
      6       2.0617      1.00000
      7       2.2355      1.00000
      8       2.9884      1.03309
      9       3.5058     -0.03545
     10       4.2498     -0.00000
     11       4.4873     -0.00000
     12       4.8469     -0.00000
     13       6.1782     -0.00000
     14       6.8243     -0.00000
     15       7.2550     -0.00000
     16       8.6965     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2773      1.00000
      2      -4.2897      1.00000
      3      -2.9318      1.00000
      4      -1.1265      1.00000
      5       1.1332      1.00000
      6       2.0617      1.00000
      7       2.2355      1.00000
      8       2.9884      1.03309
      9       3.5058     -0.03545
     10       4.2498     -0.00000
     11       4.4873     -0.00000
     12       4.8469     -0.00000
     13       6.1782     -0.00000
     14       6.8243     -0.00000
     15       7.2549     -0.00000
     16       8.6877     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9923      1.00000
      2      -1.9744      1.00000
      3      -1.0430      1.00000
      4      -0.9774      1.00000
      5       0.0925      1.00000
      6       0.4575      1.00000
      7       1.6753      1.00000
      8       1.8678      1.00000
      9       2.5133      1.00000
     10       2.5996      1.00002
     11       4.2124     -0.00000
     12       5.0577     -0.00000
     13       5.2723     -0.00000
     14       6.1165     -0.00000
     15       7.0447     -0.00000
     16       7.3466     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9923      1.00000
      2      -1.9744      1.00000
      3      -1.0430      1.00000
      4      -0.9774      1.00000
      5       0.0925      1.00000
      6       0.4575      1.00000
      7       1.6753      1.00000
      8       1.8678      1.00000
      9       2.5133      1.00000
     10       2.5996      1.00002
     11       4.2124     -0.00000
     12       5.0577     -0.00000
     13       5.2723     -0.00000
     14       6.1165     -0.00000
     15       7.0444     -0.00000
     16       7.3459     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9923      1.00000
      2      -1.9744      1.00000
      3      -1.0430      1.00000
      4      -0.9774      1.00000
      5       0.0925      1.00000
      6       0.4575      1.00000
      7       1.6753      1.00000
      8       1.8678      1.00000
      9       2.5133      1.00000
     10       2.5996      1.00002
     11       4.2124     -0.00000
     12       5.0577     -0.00000
     13       5.2723     -0.00000
     14       6.1165     -0.00000
     15       7.0445     -0.00000
     16       7.3457     -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  -0.005  -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   1.880   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  15.758  -0.000   0.000
 -0.005  -0.009  -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  15.758
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.005   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   1.880   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  15.758  -0.000   0.000
 -0.005  -0.009  -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  15.758
 total augmentation occupancy for first ion, spin component:           1
115.553 -61.718   0.000  -0.195   0.000  -0.000  -0.004  -0.000
-61.718  32.965  -0.000   0.095  -0.000   0.000   0.004   0.000
  0.000  -0.000   2.071   0.000  -0.000  -0.321  -0.000   0.000
 -0.195   0.095   0.000   1.721  -0.000  -0.000  -0.264   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
 -0.004   0.004  -0.000  -0.264   0.000   0.000   0.040  -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
 -0.002   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     55.4300: real time     55.6258
    FORNL :  cpu time      0.2267: real time      0.2284
    FORCOR:  cpu time      1.2547: real time      1.2577
    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
 -----------------------------------------------------------------------------------------------
   0.827E-05 0.467E-05 0.182E+03   0.468E-13 0.245E-13 -.181E+03   -.121E-04 -.368E-05 -.104E+01
   0.265E-04 0.323E-05 0.928E+02   0.429E-14 0.939E-14 -.924E+02   -.287E-04 -.573E-05 -.447E+00
   -.110E-04 0.764E-06 -.494E+00   -.144E-12 -.865E-13 0.507E+00   0.123E-04 0.127E-05 0.122E-01
   0.150E-04 0.149E-04 -.936E+02   0.135E-12 0.774E-13 0.931E+02   -.954E-05 0.355E-06 0.584E+00
   0.113E-05 -.691E-07 -.181E+03   -.382E-13 -.212E-13 0.180E+03   -.753E-05 -.792E-05 0.864E+00
 -----------------------------------------------------------------------------------------------
   0.423E-04 0.244E-04 0.224E-01   0.439E-14 0.346E-14 -.568E-13   -.456E-04 -.157E-04 -.259E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000000     -0.106541
      0.00000      0.00000      2.36143        -0.000001     -0.000004      0.005835
      1.42873      0.82488      4.66661         0.000002      0.000000      0.025942
      2.85746      1.64976      6.97565         0.000007      0.000014      0.046968
      0.00000      0.00000      9.37272        -0.000006     -0.000010      0.027796
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005      0.000009     -0.004443


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82717855 eV

  energy  without entropy=      -13.83045035  energy(sigma->0) =      -13.82826915
 
 d Force = 0.4052569E-02[ 0.187E-03, 0.792E-02]  d Energy = 0.4546727E-02-0.494E-03
 d Force = 0.2095601E+01[ 0.205E+01, 0.214E+01]  d Ewald  = 0.2095655E+01-0.534E-04


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


    POTLOK:  cpu time      1.2556: real time      1.2586


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.178E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.7206
 eigenvalue spectrum of G is  4.7206


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


    WAVPRE:  cpu time      0.0041: real time      0.0517
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0284: real time      0.0285
    POTLOK:  cpu time      1.2546: real time      1.2576
    EDDIAG:  cpu time     77.6124: real time     77.8983
    CHARGE:  cpu time      0.0934: real time      0.0939
 writing wavefunctions
     LOOP+:  cpu time   1404.2676: real time   1409.6583


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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     77.9338: real time     78.2215
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0944: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time     79.2873: real time     79.5801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2395956E-03  (-0.2866416E-03)
 number of electron      15.0000000 magnetization      -0.0002920
 augmentation part       -0.0004795 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.86435142
  -Hartree energ DENC   =      -701.41397468
  -exchange      EXHF   =        33.26563163
  -V(xc)+E(xc)   XCENC  =       -83.54860051
  PAW double counting   =    100004.55514981   -99903.59439490
  entropy T*S    EENTRO =         0.00297119
  eigenvalues    EBANDS =       -35.53944697
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82693239 eV

  energy without entropy =      -13.82990358  energy(sigma->0) =      -13.82792278
  exchange ACFDT corr.  =        -0.00363601  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.8006: real time      0.8023
    TRIAL :  cpu time     77.8427: real time     78.1349
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0938: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time     79.1958: real time     79.4917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392197E-03  (-0.1521855E-03)
 number of electron      15.0000000 magnetization      -0.0002947
 augmentation part       -0.0004757 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.86435142
  -Hartree energ DENC   =      -701.61799855
  -exchange      EXHF   =        33.26648116
  -V(xc)+E(xc)   XCENC  =       -83.54826091
  PAW double counting   =    100014.03605494   -99913.07533678
  entropy T*S    EENTRO =         0.00296262
  eigenvalues    EBANDS =       -35.33671832
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82707161 eV

  energy without entropy =      -13.83003423  energy(sigma->0) =      -13.82805915
  exchange ACFDT corr.  =        -0.00362971  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4580
    SETDIJ:  cpu time      0.8024: real time      0.8040
    TRIAL :  cpu time     77.5036: real time     77.7946
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0942: real time      0.0947
    --------------------------------------------
      LOOP:  cpu time     78.8584: real time     79.1530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061540E-03  (-0.6989006E-04)
 number of electron      15.0000000 magnetization      -0.0002979
 augmentation part       -0.0004716 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.86435142
  -Hartree energ DENC   =      -701.74144540
  -exchange      EXHF   =        33.26710935
  -V(xc)+E(xc)   XCENC  =       -83.54800360
  PAW double counting   =    100027.19985419   -99926.23918518
  entropy T*S    EENTRO =         0.00294302
  eigenvalues    EBANDS =       -35.21420541
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82717776 eV

  energy without entropy =      -13.83012078  energy(sigma->0) =      -13.82815877
  exchange ACFDT corr.  =        -0.00363406  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7998: real time      0.8015
    TRIAL :  cpu time     78.0168: real time     78.3091
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0936: real time      0.0941
    --------------------------------------------
      LOOP:  cpu time     79.3694: real time     79.6652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3572209E-04  (-0.4761394E-04)
 number of electron      15.0000000 magnetization      -0.0003013
 augmentation part       -0.0004657 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.86435142
  -Hartree energ DENC   =      -701.72864075
  -exchange      EXHF   =        33.26720755
  -V(xc)+E(xc)   XCENC  =       -83.54794919
  PAW double counting   =    100040.46888990   -99939.50821666
  entropy T*S    EENTRO =         0.00292696
  eigenvalues    EBANDS =       -35.22718303
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82721348 eV

  energy without entropy =      -13.83014044  energy(sigma->0) =      -13.82818913
  exchange ACFDT corr.  =        -0.00364894  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     77.7918: real time     78.0851
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0935: real time      0.0940
    --------------------------------------------
      LOOP:  cpu time     79.1429: real time     79.4395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2789945E-04  (-0.1485090E-04)
 number of electron      15.0000000 magnetization      -0.0003050
 augmentation part       -0.0004578 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.86435142
  -Hartree energ DENC   =      -701.68134577
  -exchange      EXHF   =        33.26703673
  -V(xc)+E(xc)   XCENC  =       -83.54799923
  PAW double counting   =    100054.48586129   -99953.52521777
  entropy T*S    EENTRO =         0.00292251
  eigenvalues    EBANDS =       -35.27423925
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82724138 eV

  energy without entropy =      -13.83016389  energy(sigma->0) =      -13.82821555
  exchange ACFDT corr.  =        -0.00366558  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     77.7028: real time     77.9964
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0937: real time      0.0942
    --------------------------------------------
      LOOP:  cpu time     79.0544: real time     79.3515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1040645E-04  (-0.1576234E-04)
 number of electron      15.0000000 magnetization      -0.0003087
 augmentation part       -0.0004491 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.86435142
  -Hartree energ DENC   =      -701.66992013
  -exchange      EXHF   =        33.26686518
  -V(xc)+E(xc)   XCENC  =       -83.54805225
  PAW double counting   =    100069.86031736   -99968.89967191
  entropy T*S    EENTRO =         0.00292417
  eigenvalues    EBANDS =       -35.28544822
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82725179 eV

  energy without entropy =      -13.83017596  energy(sigma->0) =      -13.82822651
  exchange ACFDT corr.  =        -0.00367002  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time     77.8614: real time     78.1557
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.2666: real time     77.5509
    CHARGE:  cpu time      0.0940: real time      0.0945
    --------------------------------------------
      LOOP:  cpu time    156.4799: real time    157.0620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8559980E-05  (-0.4760856E-05)
 number of electron      15.0000000 magnetization      -0.0003126
 augmentation part       -0.0004412 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.86435142
  -Hartree energ DENC   =      -701.68142403
  -exchange      EXHF   =        33.26666151
  -V(xc)+E(xc)   XCENC  =       -83.54808712
  PAW double counting   =    100085.48822093   -99984.52758052
  entropy T*S    EENTRO =         0.00292396
  eigenvalues    EBANDS =       -35.27379959
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82726035 eV

  energy without entropy =      -13.83018431  energy(sigma->0) =      -13.82823500
  exchange ACFDT corr.  =        -0.00366851  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9700


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8898       2 -69.7614       3 -69.8460       4 -69.7702       5 -69.9111
 
 
 
 E-fermi :   3.2612     XC(G=0):  -5.1218     alpha+bet : -8.9779

 Fermi energy:         3.2612356161

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.9575      1.00000
      3      -8.6214      1.00000
      4      -6.7831      1.00000
      5      -4.3360      1.00000
      6      -1.5983      1.00000
      7       1.6302      1.00000
      8       4.6097     -0.00000
      9       5.4132     -0.00000
     10       7.9267     -0.00000
     11       7.9848     -0.00000
     12      11.8896      0.00000
     13      12.1816      0.00000
     14      16.0452      0.00000
     15      16.2366      0.00000
     16      16.4692      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4478      1.00000
      2      -9.4869      1.00000
      3      -8.1481      1.00000
      4      -6.3070      1.00000
      5      -3.8506      1.00000
      6      -1.1262      1.00000
      7       2.1077      1.00000
      8       5.0182     -0.00000
      9       5.8047     -0.00000
     10       8.2962     -0.00000
     11       8.3489     -0.00000
     12      11.3230      0.00000
     13      11.8613      0.00000
     14      12.2929      0.00000
     15      12.6857      0.00000
     16      13.1958      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4478      1.00000
      2      -9.4869      1.00000
      3      -8.1481      1.00000
      4      -6.3070      1.00000
      5      -3.8506      1.00000
      6      -1.1262      1.00000
      7       2.1077      1.00000
      8       5.0182     -0.00000
      9       5.8047     -0.00000
     10       8.2962     -0.00000
     11       8.3489     -0.00000
     12      11.3230      0.00000
     13      11.8614      0.00000
     14      12.2929      0.00000
     15      12.6860      0.00000
     16      13.2000      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4478      1.00000
      2      -9.4869      1.00000
      3      -8.1481      1.00000
      4      -6.3070      1.00000
      5      -3.8506      1.00000
      6      -1.1262      1.00000
      7       2.1077      1.00000
      8       5.0182     -0.00000
      9       5.8047     -0.00000
     10       8.2962     -0.00000
     11       8.3489     -0.00000
     12      11.3230      0.00000
     13      11.8613      0.00000
     14      12.2925      0.00000
     15      12.6847      0.00000
     16      13.1941      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0388      1.00000
      2      -8.0734      1.00000
      3      -6.7265      1.00000
      4      -4.8785      1.00000
      5      -2.4025      1.00000
      6       0.2771      1.00000
      7       3.4307     -0.00115
      8       5.6479     -0.00000
      9       6.5384     -0.00000
     10       6.9013     -0.00000
     11       7.0511     -0.00000
     12       8.0733     -0.00000
     13       9.3956      0.00000
     14       9.5704      0.00000
     15       9.8003      0.00000
     16      11.6082      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0388      1.00000
      2      -8.0734      1.00000
      3      -6.7265      1.00000
      4      -4.8785      1.00000
      5      -2.4025      1.00000
      6       0.2771      1.00000
      7       3.4307     -0.00115
      8       5.6479     -0.00000
      9       6.5385     -0.00000
     10       6.9013     -0.00000
     11       7.0511     -0.00000
     12       8.0733     -0.00000
     13       9.3955      0.00000
     14       9.5704      0.00000
     15       9.8003      0.00000
     16      11.5962      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0388      1.00000
      2      -8.0734      1.00000
      3      -6.7265      1.00000
      4      -4.8785      1.00000
      5      -2.4025      1.00000
      6       0.2771      1.00000
      7       3.4307     -0.00115
      8       5.6479     -0.00000
      9       6.5385     -0.00000
     10       6.9013     -0.00000
     11       7.0511     -0.00000
     12       8.0733     -0.00000
     13       9.3955      0.00000
     14       9.5704      0.00000
     15       9.8003      0.00000
     16      11.5906      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6823      1.00000
      2      -5.7099      1.00000
      3      -4.3515      1.00000
      4      -2.5110      1.00000
      5      -0.1407      1.00000
      6       0.8560      1.00000
      7       1.8684      1.00000
      8       2.8427      1.00579
      9       3.3904      0.06195
     10       5.0452     -0.00000
     11       5.8240     -0.00000
     12       7.3171     -0.00000
     13       8.3298     -0.00000
     14       8.9461      0.00000
     15       9.5769      0.00000
     16      10.7347      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6823      1.00000
      2      -5.7099      1.00000
      3      -4.3515      1.00000
      4      -2.5110      1.00000
      5      -0.1407      1.00000
      6       0.8560      1.00000
      7       1.8684      1.00000
      8       2.8427      1.00579
      9       3.3904      0.06194
     10       5.0452     -0.00000
     11       5.8240     -0.00000
     12       7.3171     -0.00000
     13       8.3299     -0.00000
     14       8.9461      0.00000
     15       9.5765      0.00000
     16      10.9231      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6823      1.00000
      2      -5.7099      1.00000
      3      -4.3515      1.00000
      4      -2.5110      1.00000
      5      -0.1407      1.00000
      6       0.8560      1.00000
      7       1.8684      1.00000
      8       2.8427      1.00580
      9       3.3904      0.06190
     10       5.0452     -0.00000
     11       5.8240     -0.00000
     12       7.3171     -0.00000
     13       8.3298     -0.00000
     14       8.9460      0.00000
     15       9.5763      0.00000
     16      10.5974      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3745      1.00000
      2      -3.3547      1.00000
      3      -2.4090      1.00000
      4      -2.3999      1.00000
      5      -1.2827      1.00000
      6      -0.8986      1.00000
      7       0.6206      1.00000
      8       1.3545      1.00000
      9       3.3819      0.07951
     10       3.5391     -0.03226
     11       5.6613     -0.00000
     12       6.0141     -0.00000
     13       8.4184     -0.00000
     14       8.8649      0.00000
     15      10.2933      0.00000
     16      10.5714      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3745      1.00000
      2      -3.3547      1.00000
      3      -2.4090      1.00000
      4      -2.3999      1.00000
      5      -1.2827      1.00000
      6      -0.8986      1.00000
      7       0.6206      1.00000
      8       1.3545      1.00000
      9       3.3819      0.07951
     10       3.5391     -0.03226
     11       5.6613     -0.00000
     12       6.0141     -0.00000
     13       8.4184     -0.00000
     14       8.8647      0.00000
     15      10.2126      0.00000
     16      10.5190      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3745      1.00000
      2      -3.3547      1.00000
      3      -2.4090      1.00000
      4      -2.3999      1.00000
      5      -1.2827      1.00000
      6      -0.8986      1.00000
      7       0.6206      1.00000
      8       1.3545      1.00000
      9       3.3820      0.07944
     10       3.5391     -0.03226
     11       5.6614     -0.00000
     12       6.0141     -0.00000
     13       8.4184     -0.00000
     14       8.8648      0.00000
     15      10.4970      0.00000
     16      11.0674      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5089      1.00000
      2      -8.5450      1.00000
      3      -7.2009      1.00000
      4      -5.3549      1.00000
      5      -2.8837      1.00000
      6      -0.1859      1.00000
      7       3.0231      1.03527
      8       5.7810     -0.00000
      9       6.5684     -0.00000
     10       8.5499     -0.00000
     11       8.6593     -0.00000
     12       9.3236      0.00000
     13       9.4821      0.00000
     14       9.7104      0.00000
     15       9.9202      0.00000
     16      10.6311      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5089      1.00000
      2      -8.5450      1.00000
      3      -7.2009      1.00000
      4      -5.3549      1.00000
      5      -2.8837      1.00000
      6      -0.1859      1.00000
      7       3.0231      1.03527
      8       5.7810     -0.00000
      9       6.5684     -0.00000
     10       8.5499     -0.00000
     11       8.6593     -0.00000
     12       9.3236      0.00000
     13       9.4811      0.00000
     14       9.7104      0.00000
     15       9.9205      0.00000
     16      10.6457      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5089      1.00000
      2      -8.5450      1.00000
      3      -7.2009      1.00000
      4      -5.3549      1.00000
      5      -2.8837      1.00000
      6      -0.1859      1.00000
      7       3.0231      1.03527
      8       5.7810     -0.00000
      9       6.5684     -0.00000
     10       8.5499     -0.00000
     11       8.6593     -0.00000
     12       9.3236      0.00000
     13       9.4817      0.00000
     14       9.7109      0.00000
     15       9.9203      0.00000
     16      10.6315      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6284      1.00000
      2      -6.6577      1.00000
      3      -5.3030      1.00000
      4      -3.4546      1.00000
      5      -0.9839      1.00000
      6       1.6086      1.00000
      7       3.5376     -0.03257
      8       4.5243     -0.00000
      9       5.1564     -0.00000
     10       5.9278     -0.00000
     11       6.9293     -0.00000
     12       7.4209     -0.00000
     13       7.8230     -0.00000
     14       8.1542     -0.00000
     15       8.2610     -0.00000
     16       9.2920      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6284      1.00000
      2      -6.6577      1.00000
      3      -5.3030      1.00000
      4      -3.4546      1.00000
      5      -0.9839      1.00000
      6       1.6086      1.00000
      7       3.5376     -0.03257
      8       4.5243     -0.00000
      9       5.1564     -0.00000
     10       5.9278     -0.00000
     11       6.9293     -0.00000
     12       7.4209     -0.00000
     13       7.8228     -0.00000
     14       8.1543     -0.00000
     15       8.2610     -0.00000
     16       9.2918      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6284      1.00000
      2      -6.6577      1.00000
      3      -5.3030      1.00000
      4      -3.4546      1.00000
      5      -0.9839      1.00000
      6       1.6086      1.00000
      7       3.5376     -0.03257
      8       4.5243     -0.00000
      9       5.1564     -0.00000
     10       5.9278     -0.00000
     11       6.9293     -0.00000
     12       7.4210     -0.00000
     13       7.8229     -0.00000
     14       8.1544     -0.00000
     15       8.2611     -0.00000
     16       9.2914      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6284      1.00000
      2      -6.6577      1.00000
      3      -5.3030      1.00000
      4      -3.4546      1.00000
      5      -0.9839      1.00000
      6       1.6086      1.00000
      7       3.5376     -0.03257
      8       4.5243     -0.00000
      9       5.1564     -0.00000
     10       5.9278     -0.00000
     11       6.9293     -0.00000
     12       7.4210     -0.00000
     13       7.8231     -0.00000
     14       8.1548     -0.00000
     15       8.2613     -0.00000
     16      10.0196      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6284      1.00000
      2      -6.6577      1.00000
      3      -5.3030      1.00000
      4      -3.4546      1.00000
      5      -0.9839      1.00000
      6       1.6086      1.00000
      7       3.5376     -0.03257
      8       4.5243     -0.00000
      9       5.1564     -0.00000
     10       5.9278     -0.00000
     11       6.9293     -0.00000
     12       7.4210     -0.00000
     13       7.8227     -0.00000
     14       8.1543     -0.00000
     15       8.2610     -0.00000
     16       9.2934      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6284      1.00000
      2      -6.6577      1.00000
      3      -5.3030      1.00000
      4      -3.4546      1.00000
      5      -0.9839      1.00000
      6       1.6086      1.00000
      7       3.5376     -0.03257
      8       4.5243     -0.00000
      9       5.1564     -0.00000
     10       5.9278     -0.00000
     11       6.9293     -0.00000
     12       7.4209     -0.00000
     13       7.8227     -0.00000
     14       8.1545     -0.00000
     15       8.2610     -0.00000
     16       9.3335      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7945      1.00000
      2      -3.8187      1.00000
      3      -2.4655      1.00000
      4      -1.0292      1.00000
      5      -0.7386      1.00000
      6      -0.0581      1.00000
      7       1.2953      1.00000
      8       2.2279      1.00000
      9       3.2888      0.38720
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2404     -0.00000
     13       7.1363     -0.00000
     14       7.7598     -0.00000
     15       8.1676     -0.00000
     16       8.5719     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7945      1.00000
      2      -3.8187      1.00000
      3      -2.4655      1.00000
      4      -1.0292      1.00000
      5      -0.7386      1.00000
      6      -0.0581      1.00000
      7       1.2953      1.00000
      8       2.2279      1.00000
      9       3.2888      0.38718
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2404     -0.00000
     13       7.1363     -0.00000
     14       7.7597     -0.00000
     15       8.1676     -0.00000
     16       8.5706     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7945      1.00000
      2      -3.8187      1.00000
      3      -2.4655      1.00000
      4      -1.0292      1.00000
      5      -0.7386      1.00000
      6      -0.0581      1.00000
      7       1.2953      1.00000
      8       2.2279      1.00000
      9       3.2889      0.38707
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2404     -0.00000
     13       7.1363     -0.00000
     14       7.7597     -0.00000
     15       8.1676     -0.00000
     16       8.5715     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7945      1.00000
      2      -3.8187      1.00000
      3      -2.4655      1.00000
      4      -1.0292      1.00000
      5      -0.7386      1.00000
      6      -0.0581      1.00000
      7       1.2953      1.00000
      8       2.2279      1.00000
      9       3.2888      0.38720
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2404     -0.00000
     13       7.1363     -0.00000
     14       7.7597     -0.00000
     15       8.1676     -0.00000
     16       8.5706     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7945      1.00000
      2      -3.8187      1.00000
      3      -2.4655      1.00000
      4      -1.0292      1.00000
      5      -0.7386      1.00000
      6      -0.0581      1.00000
      7       1.2953      1.00000
      8       2.2279      1.00000
      9       3.2889      0.38707
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2404     -0.00000
     13       7.1363     -0.00000
     14       7.7597     -0.00000
     15       8.1676     -0.00000
     16       8.5706     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7945      1.00000
      2      -3.8187      1.00000
      3      -2.4655      1.00000
      4      -1.0292      1.00000
      5      -0.7386      1.00000
      6      -0.0581      1.00000
      7       1.2953      1.00000
      8       2.2279      1.00000
      9       3.2888      0.38718
     10       4.4840     -0.00000
     11       5.4192     -0.00000
     12       6.2404     -0.00000
     13       7.1363     -0.00000
     14       7.7598     -0.00000
     15       8.1676     -0.00000
     16       8.5712     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2749      1.00000
      2      -4.2954      1.00000
      3      -2.9349      1.00000
      4      -1.1225      1.00000
      5       1.1327      1.00000
      6       2.0638      1.00000
      7       2.2366      1.00000
      8       2.9851      1.03229
      9       3.5003     -0.03525
     10       4.2469     -0.00000
     11       4.4861     -0.00000
     12       4.8449     -0.00000
     13       6.1818     -0.00000
     14       6.8276     -0.00000
     15       7.2535     -0.00000
     16       8.7129     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2749      1.00000
      2      -4.2954      1.00000
      3      -2.9349      1.00000
      4      -1.1225      1.00000
      5       1.1327      1.00000
      6       2.0638      1.00000
      7       2.2366      1.00000
      8       2.9851      1.03229
      9       3.5003     -0.03525
     10       4.2469     -0.00000
     11       4.4861     -0.00000
     12       4.8450     -0.00000
     13       6.1819     -0.00000
     14       6.8276     -0.00000
     15       7.2536     -0.00000
     16       8.7481      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2749      1.00000
      2      -4.2954      1.00000
      3      -2.9349      1.00000
      4      -1.1225      1.00000
      5       1.1327      1.00000
      6       2.0638      1.00000
      7       2.2366      1.00000
      8       2.9851      1.03229
      9       3.5003     -0.03525
     10       4.2469     -0.00000
     11       4.4861     -0.00000
     12       4.8450     -0.00000
     13       6.1818     -0.00000
     14       6.8276     -0.00000
     15       7.2535     -0.00000
     16       8.7076     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9898      1.00000
      2      -1.9719      1.00000
      3      -1.0474      1.00000
      4      -0.9843      1.00000
      5       0.0885      1.00000
      6       0.4553      1.00000
      7       1.6778      1.00000
      8       1.8711      1.00000
      9       2.5165      1.00000
     10       2.5945      1.00001
     11       4.2111     -0.00000
     12       5.0582     -0.00000
     13       5.2701     -0.00000
     14       6.1203     -0.00000
     15       7.0454     -0.00000
     16       7.3456     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9898      1.00000
      2      -1.9719      1.00000
      3      -1.0474      1.00000
      4      -0.9843      1.00000
      5       0.0885      1.00000
      6       0.4553      1.00000
      7       1.6778      1.00000
      8       1.8711      1.00000
      9       2.5165      1.00000
     10       2.5945      1.00001
     11       4.2111     -0.00000
     12       5.0582     -0.00000
     13       5.2701     -0.00000
     14       6.1203     -0.00000
     15       7.0455     -0.00000
     16       7.3466     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9898      1.00000
      2      -1.9719      1.00000
      3      -1.0474      1.00000
      4      -0.9843      1.00000
      5       0.0885      1.00000
      6       0.4553      1.00000
      7       1.6778      1.00000
      8       1.8711      1.00000
      9       2.5165      1.00000
     10       2.5945      1.00001
     11       4.2111     -0.00000
     12       5.0582     -0.00000
     13       5.2701     -0.00000
     14       6.1203     -0.00000
     15       7.0455     -0.00000
     16       7.3452     -0.00000
 Fermi energy:         3.2612356161

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9173      1.00000
      2      -9.9576      1.00000
      3      -8.6215      1.00000
      4      -6.7833      1.00000
      5      -4.3361      1.00000
      6      -1.5984      1.00000
      7       1.6301      1.00000
      8       4.6096     -0.00000
      9       5.4132     -0.00000
     10       7.9267     -0.00000
     11       7.9847     -0.00000
     12      11.8895      0.00000
     13      12.1815      0.00000
     14      16.0477      0.00000
     15      16.3611      0.00000
     16      16.6604      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.4870      1.00000
      3      -8.1482      1.00000
      4      -6.3072      1.00000
      5      -3.8507      1.00000
      6      -1.1263      1.00000
      7       2.1076      1.00000
      8       5.0182     -0.00000
      9       5.8046     -0.00000
     10       8.2962     -0.00000
     11       8.3489     -0.00000
     12      11.3230      0.00000
     13      11.8617      0.00000
     14      12.2926      0.00000
     15      12.6870      0.00000
     16      13.2289      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.4870      1.00000
      3      -8.1482      1.00000
      4      -6.3072      1.00000
      5      -3.8507      1.00000
      6      -1.1263      1.00000
      7       2.1076      1.00000
      8       5.0182     -0.00000
      9       5.8046     -0.00000
     10       8.2962     -0.00000
     11       8.3489     -0.00000
     12      11.3229      0.00000
     13      11.8612      0.00000
     14      12.2931      0.00000
     15      12.6868      0.00000
     16      13.2145      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.4870      1.00000
      3      -8.1482      1.00000
      4      -6.3072      1.00000
      5      -3.8507      1.00000
      6      -1.1263      1.00000
      7       2.1076      1.00000
      8       5.0182     -0.00000
      9       5.8046     -0.00000
     10       8.2962     -0.00000
     11       8.3489     -0.00000
     12      11.3229      0.00000
     13      11.8613      0.00000
     14      12.2926      0.00000
     15      12.6848      0.00000
     16      13.1908      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0389      1.00000
      2      -8.0735      1.00000
      3      -6.7266      1.00000
      4      -4.8787      1.00000
      5      -2.4027      1.00000
      6       0.2770      1.00000
      7       3.4306     -0.00106
      8       5.6478     -0.00000
      9       6.5384     -0.00000
     10       6.9012     -0.00000
     11       7.0511     -0.00000
     12       8.0731     -0.00000
     13       9.3955      0.00000
     14       9.5703      0.00000
     15       9.8002      0.00000
     16      11.6058      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0389      1.00000
      2      -8.0735      1.00000
      3      -6.7266      1.00000
      4      -4.8787      1.00000
      5      -2.4027      1.00000
      6       0.2770      1.00000
      7       3.4306     -0.00106
      8       5.6478     -0.00000
      9       6.5384     -0.00000
     10       6.9012     -0.00000
     11       7.0511     -0.00000
     12       8.0731     -0.00000
     13       9.3955      0.00000
     14       9.5703      0.00000
     15       9.8002      0.00000
     16      11.5884      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0389      1.00000
      2      -8.0735      1.00000
      3      -6.7266      1.00000
      4      -4.8787      1.00000
      5      -2.4027      1.00000
      6       0.2770      1.00000
      7       3.4306     -0.00106
      8       5.6478     -0.00000
      9       6.5384     -0.00000
     10       6.9012     -0.00000
     11       7.0511     -0.00000
     12       8.0731     -0.00000
     13       9.3955      0.00000
     14       9.5703      0.00000
     15       9.8002      0.00000
     16      11.6977      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6824      1.00000
      2      -5.7100      1.00000
      3      -4.3517      1.00000
      4      -2.5113      1.00000
      5      -0.1409      1.00000
      6       0.8559      1.00000
      7       1.8683      1.00000
      8       2.8426      1.00578
      9       3.3902      0.06230
     10       5.0449     -0.00000
     11       5.8239     -0.00000
     12       7.3169     -0.00000
     13       8.3297     -0.00000
     14       8.9461      0.00000
     15       9.5764      0.00000
     16      10.6096      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6824      1.00000
      2      -5.7100      1.00000
      3      -4.3517      1.00000
      4      -2.5113      1.00000
      5      -0.1409      1.00000
      6       0.8559      1.00000
      7       1.8683      1.00000
      8       2.8426      1.00578
      9       3.3902      0.06231
     10       5.0449     -0.00000
     11       5.8239     -0.00000
     12       7.3169     -0.00000
     13       8.3297     -0.00000
     14       8.9460      0.00000
     15       9.5767      0.00000
     16      10.9302      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6824      1.00000
      2      -5.7100      1.00000
      3      -4.3517      1.00000
      4      -2.5113      1.00000
      5      -0.1409      1.00000
      6       0.8559      1.00000
      7       1.8683      1.00000
      8       2.8426      1.00578
      9       3.3902      0.06233
     10       5.0449     -0.00000
     11       5.8239     -0.00000
     12       7.3169     -0.00000
     13       8.3298     -0.00000
     14       8.9461      0.00000
     15       9.5764      0.00000
     16      10.6049      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3746      1.00000
      2      -3.3548      1.00000
      3      -2.4091      1.00000
      4      -2.4000      1.00000
      5      -1.2829      1.00000
      6      -0.8988      1.00000
      7       0.6203      1.00000
      8       1.3541      1.00000
      9       3.3817      0.08000
     10       3.5390     -0.03227
     11       5.6612     -0.00000
     12       6.0140     -0.00000
     13       8.4183     -0.00000
     14       8.8651      0.00000
     15      10.4982      0.00000
     16      10.6342      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3746      1.00000
      2      -3.3548      1.00000
      3      -2.4091      1.00000
      4      -2.4000      1.00000
      5      -1.2829      1.00000
      6      -0.8988      1.00000
      7       0.6203      1.00000
      8       1.3541      1.00000
      9       3.3817      0.08001
     10       3.5390     -0.03227
     11       5.6612     -0.00000
     12       6.0140     -0.00000
     13       8.4183     -0.00000
     14       8.8647      0.00000
     15      10.2938      0.00000
     16      10.5651      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3746      1.00000
      2      -3.3548      1.00000
      3      -2.4091      1.00000
      4      -2.4000      1.00000
      5      -1.2829      1.00000
      6      -0.8988      1.00000
      7       0.6203      1.00000
      8       1.3541      1.00000
      9       3.3817      0.08005
     10       3.5390     -0.03227
     11       5.6612     -0.00000
     12       6.0140     -0.00000
     13       8.4183     -0.00000
     14       8.8648      0.00000
     15      10.5282      0.00000
     16      11.3928      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5091      1.00000
      2      -8.5451      1.00000
      3      -7.2010      1.00000
      4      -5.3551      1.00000
      5      -2.8838      1.00000
      6      -0.1860      1.00000
      7       3.0230      1.03527
      8       5.7809     -0.00000
      9       6.5684     -0.00000
     10       8.5498     -0.00000
     11       8.6593     -0.00000
     12       9.3235      0.00000
     13       9.4819      0.00000
     14       9.7104      0.00000
     15       9.9201      0.00000
     16      10.6317      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5091      1.00000
      2      -8.5451      1.00000
      3      -7.2010      1.00000
      4      -5.3551      1.00000
      5      -2.8838      1.00000
      6      -0.1860      1.00000
      7       3.0230      1.03527
      8       5.7809     -0.00000
      9       6.5684     -0.00000
     10       8.5498     -0.00000
     11       8.6594     -0.00000
     12       9.3235      0.00000
     13       9.4810      0.00000
     14       9.7102      0.00000
     15       9.9230      0.00000
     16      10.7349      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5091      1.00000
      2      -8.5451      1.00000
      3      -7.2010      1.00000
      4      -5.3551      1.00000
      5      -2.8838      1.00000
      6      -0.1860      1.00000
      7       3.0230      1.03527
      8       5.7809     -0.00000
      9       6.5684     -0.00000
     10       8.5498     -0.00000
     11       8.6593     -0.00000
     12       9.3235      0.00000
     13       9.4810      0.00000
     14       9.7105      0.00000
     15       9.9201      0.00000
     16      10.6553      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6578      1.00000
      3      -5.3031      1.00000
      4      -3.4549      1.00000
      5      -0.9841      1.00000
      6       1.6085      1.00000
      7       3.5375     -0.03259
      8       4.5242     -0.00000
      9       5.1563     -0.00000
     10       5.9277     -0.00000
     11       6.9292     -0.00000
     12       7.4207     -0.00000
     13       7.8230     -0.00000
     14       8.1544     -0.00000
     15       8.2610     -0.00000
     16       9.7031      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6578      1.00000
      3      -5.3031      1.00000
      4      -3.4549      1.00000
      5      -0.9841      1.00000
      6       1.6085      1.00000
      7       3.5375     -0.03259
      8       4.5242     -0.00000
      9       5.1563     -0.00000
     10       5.9277     -0.00000
     11       6.9292     -0.00000
     12       7.4207     -0.00000
     13       7.8226     -0.00000
     14       8.1542     -0.00000
     15       8.2612     -0.00000
     16       9.2933      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6578      1.00000
      3      -5.3031      1.00000
      4      -3.4549      1.00000
      5      -0.9841      1.00000
      6       1.6085      1.00000
      7       3.5375     -0.03259
      8       4.5242     -0.00000
      9       5.1563     -0.00000
     10       5.9277     -0.00000
     11       6.9292     -0.00000
     12       7.4207     -0.00000
     13       7.8231     -0.00000
     14       8.1542     -0.00000
     15       8.2616     -0.00000
     16       9.7262      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6578      1.00000
      3      -5.3031      1.00000
      4      -3.4549      1.00000
      5      -0.9841      1.00000
      6       1.6085      1.00000
      7       3.5375     -0.03259
      8       4.5242     -0.00000
      9       5.1563     -0.00000
     10       5.9277     -0.00000
     11       6.9292     -0.00000
     12       7.4207     -0.00000
     13       7.8227     -0.00000
     14       8.1543     -0.00000
     15       8.2609     -0.00000
     16       9.3206      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6578      1.00000
      3      -5.3031      1.00000
      4      -3.4549      1.00000
      5      -0.9841      1.00000
      6       1.6085      1.00000
      7       3.5375     -0.03259
      8       4.5242     -0.00000
      9       5.1563     -0.00000
     10       5.9277     -0.00000
     11       6.9292     -0.00000
     12       7.4207     -0.00000
     13       7.8228     -0.00000
     14       8.1545     -0.00000
     15       8.2609     -0.00000
     16       9.3030      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6578      1.00000
      3      -5.3031      1.00000
      4      -3.4549      1.00000
      5      -0.9841      1.00000
      6       1.6085      1.00000
      7       3.5375     -0.03259
      8       4.5242     -0.00000
      9       5.1563     -0.00000
     10       5.9277     -0.00000
     11       6.9292     -0.00000
     12       7.4207     -0.00000
     13       7.8240     -0.00000
     14       8.1553     -0.00000
     15       8.2625     -0.00000
     16       9.8991      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7946      1.00000
      2      -3.8188      1.00000
      3      -2.4657      1.00000
      4      -1.0294      1.00000
      5      -0.7388      1.00000
      6      -0.0583      1.00000
      7       1.2952      1.00000
      8       2.2277      1.00000
      9       3.2885      0.38845
     10       4.4838     -0.00000
     11       5.4191     -0.00000
     12       6.2403     -0.00000
     13       7.1362     -0.00000
     14       7.7597     -0.00000
     15       8.1675     -0.00000
     16       8.5726     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7946      1.00000
      2      -3.8188      1.00000
      3      -2.4657      1.00000
      4      -1.0294      1.00000
      5      -0.7388      1.00000
      6      -0.0583      1.00000
      7       1.2952      1.00000
      8       2.2277      1.00000
      9       3.2885      0.38846
     10       4.4838     -0.00000
     11       5.4191     -0.00000
     12       6.2403     -0.00000
     13       7.1362     -0.00000
     14       7.7596     -0.00000
     15       8.1675     -0.00000
     16       8.5709     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7946      1.00000
      2      -3.8188      1.00000
      3      -2.4657      1.00000
      4      -1.0294      1.00000
      5      -0.7388      1.00000
      6      -0.0583      1.00000
      7       1.2952      1.00000
      8       2.2277      1.00000
      9       3.2885      0.38852
     10       4.4838     -0.00000
     11       5.4191     -0.00000
     12       6.2403     -0.00000
     13       7.1362     -0.00000
     14       7.7598     -0.00000
     15       8.1675     -0.00000
     16       8.5706     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7946      1.00000
      2      -3.8188      1.00000
      3      -2.4657      1.00000
      4      -1.0294      1.00000
      5      -0.7388      1.00000
      6      -0.0583      1.00000
      7       1.2952      1.00000
      8       2.2277      1.00000
      9       3.2885      0.38844
     10       4.4838     -0.00000
     11       5.4191     -0.00000
     12       6.2403     -0.00000
     13       7.1362     -0.00000
     14       7.7596     -0.00000
     15       8.1675     -0.00000
     16       8.5709     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7946      1.00000
      2      -3.8188      1.00000
      3      -2.4657      1.00000
      4      -1.0294      1.00000
      5      -0.7388      1.00000
      6      -0.0583      1.00000
      7       1.2952      1.00000
      8       2.2277      1.00000
      9       3.2885      0.38852
     10       4.4838     -0.00000
     11       5.4191     -0.00000
     12       6.2403     -0.00000
     13       7.1362     -0.00000
     14       7.7596     -0.00000
     15       8.1675     -0.00000
     16       8.5709     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7946      1.00000
      2      -3.8188      1.00000
      3      -2.4657      1.00000
      4      -1.0294      1.00000
      5      -0.7388      1.00000
      6      -0.0583      1.00000
      7       1.2952      1.00000
      8       2.2277      1.00000
      9       3.2885      0.38846
     10       4.4838     -0.00000
     11       5.4191     -0.00000
     12       6.2403     -0.00000
     13       7.1362     -0.00000
     14       7.7596     -0.00000
     15       8.1675     -0.00000
     16       8.5708     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2750      1.00000
      2      -4.2955      1.00000
      3      -2.9351      1.00000
      4      -1.1228      1.00000
      5       1.1326      1.00000
      6       2.0637      1.00000
      7       2.2365      1.00000
      8       2.9850      1.03227
      9       3.5002     -0.03524
     10       4.2468     -0.00000
     11       4.4859     -0.00000
     12       4.8448     -0.00000
     13       6.1816     -0.00000
     14       6.8273     -0.00000
     15       7.2534     -0.00000
     16       8.6993     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2750      1.00000
      2      -4.2955      1.00000
      3      -2.9351      1.00000
      4      -1.1228      1.00000
      5       1.1326      1.00000
      6       2.0637      1.00000
      7       2.2365      1.00000
      8       2.9850      1.03227
      9       3.5002     -0.03524
     10       4.2468     -0.00000
     11       4.4859     -0.00000
     12       4.8448     -0.00000
     13       6.1816     -0.00000
     14       6.8273     -0.00000
     15       7.2534     -0.00000
     16       8.6940     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2750      1.00000
      2      -4.2955      1.00000
      3      -2.9351      1.00000
      4      -1.1228      1.00000
      5       1.1326      1.00000
      6       2.0637      1.00000
      7       2.2365      1.00000
      8       2.9850      1.03228
      9       3.5002     -0.03524
     10       4.2468     -0.00000
     11       4.4859     -0.00000
     12       4.8448     -0.00000
     13       6.1816     -0.00000
     14       6.8273     -0.00000
     15       7.2533     -0.00000
     16       8.6873     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9899      1.00000
      2      -1.9720      1.00000
      3      -1.0476      1.00000
      4      -0.9844      1.00000
      5       0.0884      1.00000
      6       0.4551      1.00000
      7       1.6777      1.00000
      8       1.8709      1.00000
      9       2.5163      1.00000
     10       2.5944      1.00001
     11       4.2109     -0.00000
     12       5.0581     -0.00000
     13       5.2700     -0.00000
     14       6.1200     -0.00000
     15       7.0454     -0.00000
     16       7.3456     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9899      1.00000
      2      -1.9720      1.00000
      3      -1.0476      1.00000
      4      -0.9844      1.00000
      5       0.0884      1.00000
      6       0.4551      1.00000
      7       1.6777      1.00000
      8       1.8709      1.00000
      9       2.5163      1.00000
     10       2.5944      1.00001
     11       4.2109     -0.00000
     12       5.0581     -0.00000
     13       5.2700     -0.00000
     14       6.1200     -0.00000
     15       7.0453     -0.00000
     16       7.3452     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9899      1.00000
      2      -1.9720      1.00000
      3      -1.0476      1.00000
      4      -0.9844      1.00000
      5       0.0884      1.00000
      6       0.4551      1.00000
      7       1.6777      1.00000
      8       1.8709      1.00000
      9       2.5163      1.00000
     10       2.5944      1.00001
     11       4.2109     -0.00000
     12       5.0581     -0.00000
     13       5.2700     -0.00000
     14       6.1200     -0.00000
     15       7.0453     -0.00000
     16       7.3451     -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  -0.005   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   1.880   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  15.758   0.000   0.000
 -0.005  -0.009  -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  15.758
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.005   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   1.880   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  15.758  -0.000   0.000
 -0.005  -0.009  -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  15.758
 total augmentation occupancy for first ion, spin component:           1
115.583 -61.735   0.000  -0.191  -0.000  -0.000  -0.005  -0.000
-61.735  32.974  -0.000   0.093   0.000   0.000   0.004  -0.000
  0.000  -0.000   2.071   0.000  -0.000  -0.321  -0.000   0.000
 -0.191   0.093   0.000   1.722  -0.000  -0.000  -0.264   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
 -0.005   0.004  -0.000  -0.264   0.000   0.000   0.040  -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
 -0.003   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     55.3152: real time     55.5072
    FORNL :  cpu time      0.2269: real time      0.2287
    FORCOR:  cpu time      1.2552: real time      1.2583
    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
 -----------------------------------------------------------------------------------------------
   0.522E-05 -.449E-05 0.182E+03   0.423E-13 0.268E-13 -.181E+03   -.627E-05 0.371E-05 -.104E+01
   0.385E-05 -.100E-04 0.927E+02   0.849E-14 0.912E-15 -.923E+02   -.332E-05 0.109E-04 -.415E+00
   0.113E-04 -.653E-05 -.462E+00   -.143E-12 -.810E-13 0.466E+00   -.125E-04 0.872E-05 0.108E-01
   0.569E-05 -.208E-04 -.934E+02   0.140E-12 0.809E-13 0.929E+02   -.590E-05 0.271E-04 0.538E+00
   0.963E-05 0.112E-04 -.181E+03   -.429E-13 -.241E-13 0.180E+03   -.111E-04 -.113E-04 0.896E+00
 -----------------------------------------------------------------------------------------------
   0.384E-04 -.321E-04 0.507E-02   0.439E-14 0.346E-14 0.000E+00   -.391E-04 0.391E-04 -.149E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000002     -0.108763
      0.00000      0.00000      2.36007         0.000001     -0.000001      0.022905
      1.42873      0.82488      4.66772        -0.000001     -0.000000      0.015910
      2.85746      1.64976      6.97902         0.000001      0.000005      0.021997
      0.00000      0.00000      9.37165        -0.000001     -0.000001      0.047952
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000008     -0.010496


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82726035 eV

  energy  without entropy=      -13.83018431  energy(sigma->0) =      -13.82823500
 
 d Force = 0.7927334E-04[ 0.916E-05, 0.149E-03]  d Energy = 0.8180098E-04-0.253E-05
 d Force = 0.2467683E+00[ 0.246E+00, 0.247E+00]  d Ewald  = 0.2467683E+00 0.228E-07


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


    POTLOK:  cpu time      1.2538: real time      1.2569


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.172E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0443
 eigenvalue spectrum of G is  2.0443


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


    WAVPRE:  cpu time      0.0039: real time      0.0626
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0284: real time      0.0285
    POTLOK:  cpu time      1.2546: real time      1.2577
    EDDIAG:  cpu time     77.3984: real time     77.6779
    CHARGE:  cpu time      0.0946: real time      0.0951
 writing wavefunctions
     LOOP+:  cpu time    768.5344: real time    771.5941


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


    POTLOK:  cpu time      0.4563: real time      0.4577
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     77.7005: real time     77.9829
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     79.0548: real time     79.3418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7898771E-04  (-0.3918717E-03)
 number of electron      15.0000000 magnetization      -0.0003369
 augmentation part       -0.0004552 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.55719373
  -Hartree energ DENC   =      -701.39611281
  -exchange      EXHF   =        33.26482390
  -V(xc)+E(xc)   XCENC  =       -83.54880688
  PAW double counting   =    100093.30293777   -99992.34213563
  entropy T*S    EENTRO =         0.00305134
  eigenvalues    EBANDS =       -35.24948780
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82717280 eV

  energy without entropy =      -13.83022414  energy(sigma->0) =      -13.82818992
  exchange ACFDT corr.  =        -0.00358583  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     77.8451: real time     78.1279
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0950: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time     79.1976: real time     79.4839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8355761E-04  (-0.1578914E-03)
 number of electron      15.0000000 magnetization      -0.0003398
 augmentation part       -0.0004491 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.55719373
  -Hartree energ DENC   =      -701.42800834
  -exchange      EXHF   =        33.26457169
  -V(xc)+E(xc)   XCENC  =       -83.54890419
  PAW double counting   =    100100.36746604   -99999.40663239
  entropy T*S    EENTRO =         0.00306337
  eigenvalues    EBANDS =       -35.21737849
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82725636 eV

  energy without entropy =      -13.83031973  energy(sigma->0) =      -13.82827748
  exchange ACFDT corr.  =        -0.00356593  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time     77.7131: real time     77.9968
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     79.0657: real time     79.3530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020009E-03  (-0.5140087E-04)
 number of electron      15.0000000 magnetization      -0.0003432
 augmentation part       -0.0004445 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.55719373
  -Hartree energ DENC   =      -701.41503960
  -exchange      EXHF   =        33.26418715
  -V(xc)+E(xc)   XCENC  =       -83.54904967
  PAW double counting   =    100109.67349633  -100008.71267657
  entropy T*S    EENTRO =         0.00306500
  eigenvalues    EBANDS =       -35.22991734
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82735836 eV

  energy without entropy =      -13.83042336  energy(sigma->0) =      -13.82838003
  exchange ACFDT corr.  =        -0.00355485  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.8008: real time      0.8026
    TRIAL :  cpu time     77.7943: real time     78.0754
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0952: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time     79.1490: real time     79.4338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5121080E-08  (-0.6752697E-04)
 number of electron      15.0000000 magnetization      -0.0003470
 augmentation part       -0.0004407 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.55719373
  -Hartree energ DENC   =      -701.36473436
  -exchange      EXHF   =        33.26391347
  -V(xc)+E(xc)   XCENC  =       -83.54916088
  PAW double counting   =    100119.33277639  -100018.37198740
  entropy T*S    EENTRO =         0.00306558
  eigenvalues    EBANDS =       -35.27980856
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82735836 eV

  energy without entropy =      -13.83042394  energy(sigma->0) =      -13.82838022
  exchange ACFDT corr.  =        -0.00355438  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7985: real time      0.8003
    TRIAL :  cpu time     77.8606: real time     78.1435
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0952: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time     79.2136: real time     79.5001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3228918E-04  (-0.5956818E-05)
 number of electron      15.0000000 magnetization      -0.0003510
 augmentation part       -0.0004370 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.55719373
  -Hartree energ DENC   =      -701.33621085
  -exchange      EXHF   =        33.26388402
  -V(xc)+E(xc)   XCENC  =       -83.54918512
  PAW double counting   =    100129.59041825  -100028.62964408
  entropy T*S    EENTRO =         0.00306756
  eigenvalues    EBANDS =       -35.30829644
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82739065 eV

  energy without entropy =      -13.83045821  energy(sigma->0) =      -13.82841317
  exchange ACFDT corr.  =        -0.00355430  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7999: real time      0.8016
    TRIAL :  cpu time     77.7388: real time     78.0201
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0952: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time     79.0930: real time     79.3780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915240E-05  (-0.1954048E-04)
 number of electron      15.0000000 magnetization      -0.0003551
 augmentation part       -0.0004331 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.55719373
  -Hartree energ DENC   =      -701.35177535
  -exchange      EXHF   =        33.26403602
  -V(xc)+E(xc)   XCENC  =       -83.54913746
  PAW double counting   =    100139.92931873  -100038.96859393
  entropy T*S    EENTRO =         0.00306941
  eigenvalues    EBANDS =       -35.29288611
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82739257 eV

  energy without entropy =      -13.83046198  energy(sigma->0) =      -13.82841571
  exchange ACFDT corr.  =        -0.00355182  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7993: real time      0.8011
    TRIAL :  cpu time     77.7565: real time     78.0407
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.3251: real time     77.6078
    CHARGE:  cpu time      0.0952: real time      0.0957
    --------------------------------------------
      LOOP:  cpu time    156.4352: real time    157.0058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6710849E-05  (-0.3213831E-05)
 number of electron      15.0000000 magnetization      -0.0003593
 augmentation part       -0.0004294 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.55719373
  -Hartree energ DENC   =      -701.38116891
  -exchange      EXHF   =        33.26429474
  -V(xc)+E(xc)   XCENC  =       -83.54907501
  PAW double counting   =    100149.55869220  -100048.59796691
  entropy T*S    EENTRO =         0.00307001
  eigenvalues    EBANDS =       -35.26373779
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82739928 eV

  energy without entropy =      -13.83046929  energy(sigma->0) =      -13.82842262
  exchange ACFDT corr.  =        -0.00354976  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9814


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.9037       2 -69.7708       3 -69.8466       4 -69.7587       5 -69.8989
 
 
 
 E-fermi :   3.2608     XC(G=0):  -5.1224     alpha+bet : -8.9779

 Fermi energy:         3.2607618980

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9173      1.00000
      2      -9.9540      1.00000
      3      -8.6195      1.00000
      4      -6.7846      1.00000
      5      -4.3371      1.00000
      6      -1.5988      1.00000
      7       1.6296      1.00000
      8       4.6069     -0.00000
      9       5.4122     -0.00000
     10       7.9264     -0.00000
     11       7.9831     -0.00000
     12      11.8884      0.00000
     13      12.1810      0.00000
     14      16.0438      0.00000
     15      16.2124      0.00000
     16      16.4133      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.4833      1.00000
      3      -8.1463      1.00000
      4      -6.3085      1.00000
      5      -3.8517      1.00000
      6      -1.1266      1.00000
      7       2.1072      1.00000
      8       5.0155     -0.00000
      9       5.8036     -0.00000
     10       8.2959     -0.00000
     11       8.3473     -0.00000
     12      11.3223      0.00000
     13      11.8642      0.00000
     14      12.2914      0.00000
     15      12.6856      0.00000
     16      13.1965      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.4833      1.00000
      3      -8.1463      1.00000
      4      -6.3085      1.00000
      5      -3.8517      1.00000
      6      -1.1266      1.00000
      7       2.1072      1.00000
      8       5.0155     -0.00000
      9       5.8036     -0.00000
     10       8.2959     -0.00000
     11       8.3473     -0.00000
     12      11.3223      0.00000
     13      11.8643      0.00000
     14      12.2914      0.00000
     15      12.6858      0.00000
     16      13.1999      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4480      1.00000
      2      -9.4833      1.00000
      3      -8.1463      1.00000
      4      -6.3085      1.00000
      5      -3.8517      1.00000
      6      -1.1266      1.00000
      7       2.1072      1.00000
      8       5.0155     -0.00000
      9       5.8036     -0.00000
     10       8.2959     -0.00000
     11       8.3473     -0.00000
     12      11.3223      0.00000
     13      11.8642      0.00000
     14      12.2912      0.00000
     15      12.6850      0.00000
     16      13.1950      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0389      1.00000
      2      -8.0698      1.00000
      3      -6.7246      1.00000
      4      -4.8801      1.00000
      5      -2.4036      1.00000
      6       0.2767      1.00000
      7       3.4301     -0.00101
      8       5.6473     -0.00000
      9       6.5368     -0.00000
     10       6.9040     -0.00000
     11       7.0502     -0.00000
     12       8.0751     -0.00000
     13       9.3945      0.00000
     14       9.5693      0.00000
     15       9.7993      0.00000
     16      11.6060      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0389      1.00000
      2      -8.0698      1.00000
      3      -6.7246      1.00000
      4      -4.8801      1.00000
      5      -2.4036      1.00000
      6       0.2767      1.00000
      7       3.4301     -0.00101
      8       5.6473     -0.00000
      9       6.5368     -0.00000
     10       6.9040     -0.00000
     11       7.0502     -0.00000
     12       8.0751     -0.00000
     13       9.3945      0.00000
     14       9.5693      0.00000
     15       9.7993      0.00000
     16      11.5947      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0389      1.00000
      2      -8.0698      1.00000
      3      -6.7246      1.00000
      4      -4.8801      1.00000
      5      -2.4036      1.00000
      6       0.2767      1.00000
      7       3.4301     -0.00101
      8       5.6473     -0.00000
      9       6.5369     -0.00000
     10       6.9040     -0.00000
     11       7.0502     -0.00000
     12       8.0751     -0.00000
     13       9.3945      0.00000
     14       9.5693      0.00000
     15       9.7994      0.00000
     16      11.5890      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6825      1.00000
      2      -5.7062      1.00000
      3      -4.3495      1.00000
      4      -2.5126      1.00000
      5      -0.1416      1.00000
      6       0.8561      1.00000
      7       1.8710      1.00000
      8       2.8431      1.00596
      9       3.3923      0.05604
     10       5.0437     -0.00000
     11       5.8233     -0.00000
     12       7.3160     -0.00000
     13       8.3273     -0.00000
     14       8.9450      0.00000
     15       9.5762      0.00000
     16      10.6978      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6825      1.00000
      2      -5.7062      1.00000
      3      -4.3495      1.00000
      4      -2.5126      1.00000
      5      -0.1416      1.00000
      6       0.8561      1.00000
      7       1.8710      1.00000
      8       2.8430      1.00596
      9       3.3923      0.05604
     10       5.0437     -0.00000
     11       5.8233     -0.00000
     12       7.3160     -0.00000
     13       8.3273     -0.00000
     14       8.9451      0.00000
     15       9.5759      0.00000
     16      10.8799      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6825      1.00000
      2      -5.7062      1.00000
      3      -4.3495      1.00000
      4      -2.5126      1.00000
      5      -0.1416      1.00000
      6       0.8561      1.00000
      7       1.8710      1.00000
      8       2.8431      1.00596
      9       3.3923      0.05602
     10       5.0437     -0.00000
     11       5.8233     -0.00000
     12       7.3160     -0.00000
     13       8.3273     -0.00000
     14       8.9450      0.00000
     15       9.5758      0.00000
     16      10.5905      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3748      1.00000
      2      -3.3548      1.00000
      3      -2.4056      1.00000
      4      -2.3958      1.00000
      5      -1.2801      1.00000
      6      -0.8968      1.00000
      7       0.6189      1.00000
      8       1.3528      1.00000
      9       3.3807      0.07981
     10       3.5382     -0.03220
     11       5.6606     -0.00000
     12       6.0135     -0.00000
     13       8.4179     -0.00000
     14       8.8641      0.00000
     15      10.2663      0.00000
     16      10.5559      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3748      1.00000
      2      -3.3548      1.00000
      3      -2.4056      1.00000
      4      -2.3958      1.00000
      5      -1.2801      1.00000
      6      -0.8968      1.00000
      7       0.6189      1.00000
      8       1.3528      1.00000
      9       3.3807      0.07981
     10       3.5382     -0.03220
     11       5.6606     -0.00000
     12       6.0135     -0.00000
     13       8.4179     -0.00000
     14       8.8640      0.00000
     15      10.2033      0.00000
     16      10.5167      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3747      1.00000
      2      -3.3548      1.00000
      3      -2.4056      1.00000
      4      -2.3958      1.00000
      5      -1.2801      1.00000
      6      -0.8968      1.00000
      7       0.6189      1.00000
      8       1.3528      1.00000
      9       3.3808      0.07977
     10       3.5382     -0.03220
     11       5.6606     -0.00000
     12       6.0135     -0.00000
     13       8.4179     -0.00000
     14       8.8640      0.00000
     15      10.4905      0.00000
     16      10.8909      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5091      1.00000
      2      -8.5414      1.00000
      3      -7.1990      1.00000
      4      -5.3565      1.00000
      5      -2.8847      1.00000
      6      -0.1864      1.00000
      7       3.0226      1.03528
      8       5.7786     -0.00000
      9       6.5674     -0.00000
     10       8.5491     -0.00000
     11       8.6591     -0.00000
     12       9.3239      0.00000
     13       9.4815      0.00000
     14       9.7131      0.00000
     15       9.9216      0.00000
     16      10.6336      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5091      1.00000
      2      -8.5414      1.00000
      3      -7.1990      1.00000
      4      -5.3565      1.00000
      5      -2.8847      1.00000
      6      -0.1864      1.00000
      7       3.0226      1.03528
      8       5.7786     -0.00000
      9       6.5674     -0.00000
     10       8.5491     -0.00000
     11       8.6591     -0.00000
     12       9.3239      0.00000
     13       9.4811      0.00000
     14       9.7131      0.00000
     15       9.9218      0.00000
     16      10.6449      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5091      1.00000
      2      -8.5414      1.00000
      3      -7.1990      1.00000
      4      -5.3565      1.00000
      5      -2.8847      1.00000
      6      -0.1864      1.00000
      7       3.0226      1.03528
      8       5.7786     -0.00000
      9       6.5674     -0.00000
     10       8.5491     -0.00000
     11       8.6591     -0.00000
     12       9.3239      0.00000
     13       9.4814      0.00000
     14       9.7134      0.00000
     15       9.9216      0.00000
     16      10.6338      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6541      1.00000
      3      -5.3010      1.00000
      4      -3.4562      1.00000
      5      -0.9850      1.00000
      6       1.6082      1.00000
      7       3.5373     -0.03239
      8       4.5266     -0.00000
      9       5.1573     -0.00000
     10       5.9297     -0.00000
     11       6.9286     -0.00000
     12       7.4200     -0.00000
     13       7.8221     -0.00000
     14       8.1545     -0.00000
     15       8.2612     -0.00000
     16       9.2921      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6541      1.00000
      3      -5.3010      1.00000
      4      -3.4562      1.00000
      5      -0.9850      1.00000
      6       1.6082      1.00000
      7       3.5373     -0.03239
      8       4.5266     -0.00000
      9       5.1573     -0.00000
     10       5.9297     -0.00000
     11       6.9286     -0.00000
     12       7.4200     -0.00000
     13       7.8220     -0.00000
     14       8.1545     -0.00000
     15       8.2612     -0.00000
     16       9.2919      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6541      1.00000
      3      -5.3010      1.00000
      4      -3.4562      1.00000
      5      -0.9850      1.00000
      6       1.6082      1.00000
      7       3.5373     -0.03239
      8       4.5266     -0.00000
      9       5.1573     -0.00000
     10       5.9297     -0.00000
     11       6.9286     -0.00000
     12       7.4200     -0.00000
     13       7.8220     -0.00000
     14       8.1546     -0.00000
     15       8.2612     -0.00000
     16       9.2915      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6541      1.00000
      3      -5.3010      1.00000
      4      -3.4562      1.00000
      5      -0.9850      1.00000
      6       1.6082      1.00000
      7       3.5373     -0.03239
      8       4.5266     -0.00000
      9       5.1573     -0.00000
     10       5.9297     -0.00000
     11       6.9286     -0.00000
     12       7.4201     -0.00000
     13       7.8221     -0.00000
     14       8.1549     -0.00000
     15       8.2613     -0.00000
     16      10.0041      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6541      1.00000
      3      -5.3010      1.00000
      4      -3.4562      1.00000
      5      -0.9850      1.00000
      6       1.6082      1.00000
      7       3.5373     -0.03239
      8       4.5266     -0.00000
      9       5.1573     -0.00000
     10       5.9297     -0.00000
     11       6.9286     -0.00000
     12       7.4200     -0.00000
     13       7.8219     -0.00000
     14       8.1545     -0.00000
     15       8.2612     -0.00000
     16       9.2934      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6285      1.00000
      2      -6.6541      1.00000
      3      -5.3010      1.00000
      4      -3.4562      1.00000
      5      -0.9850      1.00000
      6       1.6082      1.00000
      7       3.5373     -0.03239
      8       4.5266     -0.00000
      9       5.1573     -0.00000
     10       5.9297     -0.00000
     11       6.9286     -0.00000
     12       7.4200     -0.00000
     13       7.8219     -0.00000
     14       8.1547     -0.00000
     15       8.2612     -0.00000
     16       9.3098      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7947      1.00000
      2      -3.8149      1.00000
      3      -2.4634      1.00000
      4      -1.0296      1.00000
      5      -0.7395      1.00000
      6      -0.0548      1.00000
      7       1.2966      1.00000
      8       2.2275      1.00000
      9       3.2873      0.38934
     10       4.4836     -0.00000
     11       5.4183     -0.00000
     12       6.2402     -0.00000
     13       7.1381     -0.00000
     14       7.7595     -0.00000
     15       8.1681     -0.00000
     16       8.5725     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7947      1.00000
      2      -3.8149      1.00000
      3      -2.4634      1.00000
      4      -1.0296      1.00000
      5      -0.7395      1.00000
      6      -0.0548      1.00000
      7       1.2966      1.00000
      8       2.2275      1.00000
      9       3.2873      0.38933
     10       4.4836     -0.00000
     11       5.4183     -0.00000
     12       6.2402     -0.00000
     13       7.1381     -0.00000
     14       7.7595     -0.00000
     15       8.1681     -0.00000
     16       8.5719     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7947      1.00000
      2      -3.8149      1.00000
      3      -2.4634      1.00000
      4      -1.0296      1.00000
      5      -0.7395      1.00000
      6      -0.0548      1.00000
      7       1.2966      1.00000
      8       2.2275      1.00000
      9       3.2873      0.38927
     10       4.4836     -0.00000
     11       5.4183     -0.00000
     12       6.2402     -0.00000
     13       7.1381     -0.00000
     14       7.7595     -0.00000
     15       8.1681     -0.00000
     16       8.5723     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7947      1.00000
      2      -3.8149      1.00000
      3      -2.4634      1.00000
      4      -1.0296      1.00000
      5      -0.7395      1.00000
      6      -0.0548      1.00000
      7       1.2966      1.00000
      8       2.2275      1.00000
      9       3.2873      0.38934
     10       4.4836     -0.00000
     11       5.4183     -0.00000
     12       6.2402     -0.00000
     13       7.1381     -0.00000
     14       7.7595     -0.00000
     15       8.1681     -0.00000
     16       8.5719     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7947      1.00000
      2      -3.8149      1.00000
      3      -2.4634      1.00000
      4      -1.0296      1.00000
      5      -0.7395      1.00000
      6      -0.0548      1.00000
      7       1.2966      1.00000
      8       2.2275      1.00000
      9       3.2873      0.38928
     10       4.4836     -0.00000
     11       5.4183     -0.00000
     12       6.2402     -0.00000
     13       7.1381     -0.00000
     14       7.7595     -0.00000
     15       8.1681     -0.00000
     16       8.5719     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7947      1.00000
      2      -3.8149      1.00000
      3      -2.4634      1.00000
      4      -1.0296      1.00000
      5      -0.7395      1.00000
      6      -0.0548      1.00000
      7       1.2966      1.00000
      8       2.2275      1.00000
      9       3.2873      0.38933
     10       4.4836     -0.00000
     11       5.4183     -0.00000
     12       6.2402     -0.00000
     13       7.1381     -0.00000
     14       7.7595     -0.00000
     15       8.1681     -0.00000
     16       8.5722     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2751      1.00000
      2      -4.2917      1.00000
      3      -2.9329      1.00000
      4      -1.1240      1.00000
      5       1.1320      1.00000
      6       2.0636      1.00000
      7       2.2372      1.00000
      8       2.9876      1.03292
      9       3.5032     -0.03544
     10       4.2488     -0.00000
     11       4.4867     -0.00000
     12       4.8463     -0.00000
     13       6.1804     -0.00000
     14       6.8262     -0.00000
     15       7.2525     -0.00000
     16       8.7091     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2751      1.00000
      2      -4.2917      1.00000
      3      -2.9329      1.00000
      4      -1.1240      1.00000
      5       1.1320      1.00000
      6       2.0636      1.00000
      7       2.2372      1.00000
      8       2.9876      1.03292
      9       3.5032     -0.03544
     10       4.2488     -0.00000
     11       4.4867     -0.00000
     12       4.8463     -0.00000
     13       6.1804     -0.00000
     14       6.8262     -0.00000
     15       7.2525     -0.00000
     16       8.7415      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2751      1.00000
      2      -4.2917      1.00000
      3      -2.9329      1.00000
      4      -1.1240      1.00000
      5       1.1320      1.00000
      6       2.0636      1.00000
      7       2.2372      1.00000
      8       2.9876      1.03292
      9       3.5032     -0.03544
     10       4.2488     -0.00000
     11       4.4867     -0.00000
     12       4.8463     -0.00000
     13       6.1804     -0.00000
     14       6.8262     -0.00000
     15       7.2524     -0.00000
     16       8.7037     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9902      1.00000
      2      -1.9720      1.00000
      3      -1.0442      1.00000
      4      -0.9802      1.00000
      5       0.0912      1.00000
      6       0.4569      1.00000
      7       1.6773      1.00000
      8       1.8703      1.00000
      9       2.5149      1.00000
     10       2.5982      1.00001
     11       4.2116     -0.00000
     12       5.0568     -0.00000
     13       5.2702     -0.00000
     14       6.1186     -0.00000
     15       7.0445     -0.00000
     16       7.3450     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9902      1.00000
      2      -1.9720      1.00000
      3      -1.0442      1.00000
      4      -0.9802      1.00000
      5       0.0912      1.00000
      6       0.4570      1.00000
      7       1.6773      1.00000
      8       1.8703      1.00000
      9       2.5149      1.00000
     10       2.5982      1.00001
     11       4.2116     -0.00000
     12       5.0568     -0.00000
     13       5.2702     -0.00000
     14       6.1186     -0.00000
     15       7.0445     -0.00000
     16       7.3455     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9902      1.00000
      2      -1.9720      1.00000
      3      -1.0442      1.00000
      4      -0.9802      1.00000
      5       0.0912      1.00000
      6       0.4569      1.00000
      7       1.6773      1.00000
      8       1.8703      1.00000
      9       2.5149      1.00000
     10       2.5982      1.00001
     11       4.2116     -0.00000
     12       5.0568     -0.00000
     13       5.2702     -0.00000
     14       6.1186     -0.00000
     15       7.0446     -0.00000
     16       7.3448     -0.00000
 Fermi energy:         3.2607618980

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9174      1.00000
      2      -9.9541      1.00000
      3      -8.6197      1.00000
      4      -6.7849      1.00000
      5      -4.3372      1.00000
      6      -1.5989      1.00000
      7       1.6295      1.00000
      8       4.6068     -0.00000
      9       5.4122     -0.00000
     10       7.9264     -0.00000
     11       7.9830     -0.00000
     12      11.8884      0.00000
     13      12.1809      0.00000
     14      16.0455      0.00000
     15      16.3352      0.00000
     16      16.6100      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4481      1.00000
      2      -9.4834      1.00000
      3      -8.1464      1.00000
      4      -6.3088      1.00000
      5      -3.8518      1.00000
      6      -1.1267      1.00000
      7       2.1071      1.00000
      8       5.0155     -0.00000
      9       5.8036     -0.00000
     10       8.2958     -0.00000
     11       8.3473     -0.00000
     12      11.3223      0.00000
     13      11.8643      0.00000
     14      12.2913      0.00000
     15      12.6863      0.00000
     16      13.2246      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4481      1.00000
      2      -9.4834      1.00000
      3      -8.1464      1.00000
      4      -6.3088      1.00000
      5      -3.8518      1.00000
      6      -1.1267      1.00000
      7       2.1071      1.00000
      8       5.0155     -0.00000
      9       5.8036     -0.00000
     10       8.2958     -0.00000
     11       8.3473     -0.00000
     12      11.3222      0.00000
     13      11.8642      0.00000
     14      12.2916      0.00000
     15      12.6864      0.00000
     16      13.2122      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4481      1.00000
      2      -9.4834      1.00000
      3      -8.1464      1.00000
      4      -6.3088      1.00000
      5      -3.8518      1.00000
      6      -1.1267      1.00000
      7       2.1071      1.00000
      8       5.0155     -0.00000
      9       5.8036     -0.00000
     10       8.2958     -0.00000
     11       8.3473     -0.00000
     12      11.3222      0.00000
     13      11.8641      0.00000
     14      12.2912      0.00000
     15      12.6849      0.00000
     16      13.1922      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0391      1.00000
      2      -8.0700      1.00000
      3      -6.7247      1.00000
      4      -4.8803      1.00000
      5      -2.4038      1.00000
      6       0.2765      1.00000
      7       3.4300     -0.00091
      8       5.6472     -0.00000
      9       6.5368     -0.00000
     10       6.9039     -0.00000
     11       7.0502     -0.00000
     12       8.0750     -0.00000
     13       9.3944      0.00000
     14       9.5691      0.00000
     15       9.7992      0.00000
     16      11.6040      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0391      1.00000
      2      -8.0700      1.00000
      3      -6.7247      1.00000
      4      -4.8803      1.00000
      5      -2.4038      1.00000
      6       0.2765      1.00000
      7       3.4300     -0.00091
      8       5.6472     -0.00000
      9       6.5368     -0.00000
     10       6.9039     -0.00000
     11       7.0502     -0.00000
     12       8.0750     -0.00000
     13       9.3944      0.00000
     14       9.5692      0.00000
     15       9.7992      0.00000
     16      11.5875      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0391      1.00000
      2      -8.0700      1.00000
      3      -6.7247      1.00000
      4      -4.8803      1.00000
      5      -2.4038      1.00000
      6       0.2765      1.00000
      7       3.4300     -0.00091
      8       5.6472     -0.00000
      9       6.5368     -0.00000
     10       6.9039     -0.00000
     11       7.0502     -0.00000
     12       8.0750     -0.00000
     13       9.3944      0.00000
     14       9.5691      0.00000
     15       9.7992      0.00000
     16      11.6965      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6826      1.00000
      2      -5.7064      1.00000
      3      -4.3497      1.00000
      4      -2.5129      1.00000
      5      -0.1418      1.00000
      6       0.8560      1.00000
      7       1.8708      1.00000
      8       2.8429      1.00595
      9       3.3920      0.05645
     10       5.0433     -0.00000
     11       5.8232     -0.00000
     12       7.3159     -0.00000
     13       8.3272     -0.00000
     14       8.9450      0.00000
     15       9.5758      0.00000
     16      10.6017      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6826      1.00000
      2      -5.7064      1.00000
      3      -4.3497      1.00000
      4      -2.5129      1.00000
      5      -0.1418      1.00000
      6       0.8560      1.00000
      7       1.8708      1.00000
      8       2.8429      1.00595
      9       3.3920      0.05645
     10       5.0433     -0.00000
     11       5.8232     -0.00000
     12       7.3159     -0.00000
     13       8.3272     -0.00000
     14       8.9450      0.00000
     15       9.5760      0.00000
     16      10.8975      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6826      1.00000
      2      -5.7064      1.00000
      3      -4.3497      1.00000
      4      -2.5129      1.00000
      5      -0.1418      1.00000
      6       0.8560      1.00000
      7       1.8708      1.00000
      8       2.8429      1.00595
      9       3.3920      0.05646
     10       5.0433     -0.00000
     11       5.8232     -0.00000
     12       7.3159     -0.00000
     13       8.3272     -0.00000
     14       8.9450      0.00000
     15       9.5758      0.00000
     16      10.5953      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3749      1.00000
      2      -3.3550      1.00000
      3      -2.4058      1.00000
      4      -2.3960      1.00000
      5      -1.2803      1.00000
      6      -0.8970      1.00000
      7       0.6186      1.00000
      8       1.3524      1.00000
      9       3.3805      0.08040
     10       3.5381     -0.03222
     11       5.6604     -0.00000
     12       6.0134     -0.00000
     13       8.4177     -0.00000
     14       8.8641      0.00000
     15      10.4321      0.00000
     16      10.5333      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3749      1.00000
      2      -3.3550      1.00000
      3      -2.4058      1.00000
      4      -2.3960      1.00000
      5      -1.2803      1.00000
      6      -0.8970      1.00000
      7       0.6186      1.00000
      8       1.3524      1.00000
      9       3.3805      0.08040
     10       3.5381     -0.03222
     11       5.6604     -0.00000
     12       6.0134     -0.00000
     13       8.4177     -0.00000
     14       8.8639      0.00000
     15      10.2625      0.00000
     16      10.5482      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3749      1.00000
      2      -3.3550      1.00000
      3      -2.4058      1.00000
      4      -2.3960      1.00000
      5      -1.2803      1.00000
      6      -0.8970      1.00000
      7       0.6186      1.00000
      8       1.3524      1.00000
      9       3.3804      0.08043
     10       3.5381     -0.03222
     11       5.6604     -0.00000
     12       6.0134     -0.00000
     13       8.4177     -0.00000
     14       8.8640      0.00000
     15      10.5160      0.00000
     16      11.3148      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.5416      1.00000
      3      -7.1992      1.00000
      4      -5.3567      1.00000
      5      -2.8849      1.00000
      6      -0.1865      1.00000
      7       3.0224      1.03528
      8       5.7785     -0.00000
      9       6.5674     -0.00000
     10       8.5490     -0.00000
     11       8.6591     -0.00000
     12       9.3238      0.00000
     13       9.4814      0.00000
     14       9.7130      0.00000
     15       9.9215      0.00000
     16      10.6342      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.5416      1.00000
      3      -7.1992      1.00000
      4      -5.3567      1.00000
      5      -2.8849      1.00000
      6      -0.1865      1.00000
      7       3.0224      1.03528
      8       5.7785     -0.00000
      9       6.5674     -0.00000
     10       8.5490     -0.00000
     11       8.6591     -0.00000
     12       9.3238      0.00000
     13       9.4809      0.00000
     14       9.7129      0.00000
     15       9.9234      0.00000
     16      10.7230      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.5416      1.00000
      3      -7.1992      1.00000
      4      -5.3567      1.00000
      5      -2.8849      1.00000
      6      -0.1865      1.00000
      7       3.0224      1.03528
      8       5.7785     -0.00000
      9       6.5674     -0.00000
     10       8.5490     -0.00000
     11       8.6591     -0.00000
     12       9.3238      0.00000
     13       9.4810      0.00000
     14       9.7131      0.00000
     15       9.9215      0.00000
     16      10.6526      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.6542      1.00000
      3      -5.3012      1.00000
      4      -3.4565      1.00000
      5      -0.9852      1.00000
      6       1.6081      1.00000
      7       3.5372     -0.03240
      8       4.5265     -0.00000
      9       5.1572     -0.00000
     10       5.9295     -0.00000
     11       6.9285     -0.00000
     12       7.4198     -0.00000
     13       7.8220     -0.00000
     14       8.1546     -0.00000
     15       8.2612     -0.00000
     16       9.6453      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.6542      1.00000
      3      -5.3012      1.00000
      4      -3.4565      1.00000
      5      -0.9852      1.00000
      6       1.6081      1.00000
      7       3.5372     -0.03240
      8       4.5265     -0.00000
      9       5.1572     -0.00000
     10       5.9295     -0.00000
     11       6.9285     -0.00000
     12       7.4198     -0.00000
     13       7.8218     -0.00000
     14       8.1545     -0.00000
     15       8.2612     -0.00000
     16       9.2929      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.6542      1.00000
      3      -5.3012      1.00000
      4      -3.4565      1.00000
      5      -0.9852      1.00000
      6       1.6081      1.00000
      7       3.5372     -0.03240
      8       4.5265     -0.00000
      9       5.1572     -0.00000
     10       5.9295     -0.00000
     11       6.9285     -0.00000
     12       7.4198     -0.00000
     13       7.8221     -0.00000
     14       8.1544     -0.00000
     15       8.2615     -0.00000
     16       9.6827      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.6542      1.00000
      3      -5.3012      1.00000
      4      -3.4565      1.00000
      5      -0.9852      1.00000
      6       1.6081      1.00000
      7       3.5372     -0.03240
      8       4.5265     -0.00000
      9       5.1572     -0.00000
     10       5.9295     -0.00000
     11       6.9285     -0.00000
     12       7.4198     -0.00000
     13       7.8219     -0.00000
     14       8.1545     -0.00000
     15       8.2611     -0.00000
     16       9.3100      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.6542      1.00000
      3      -5.3012      1.00000
      4      -3.4565      1.00000
      5      -0.9852      1.00000
      6       1.6081      1.00000
      7       3.5372     -0.03240
      8       4.5265     -0.00000
      9       5.1572     -0.00000
     10       5.9295     -0.00000
     11       6.9285     -0.00000
     12       7.4198     -0.00000
     13       7.8219     -0.00000
     14       8.1546     -0.00000
     15       8.2611     -0.00000
     16       9.2997      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6287      1.00000
      2      -6.6542      1.00000
      3      -5.3012      1.00000
      4      -3.4565      1.00000
      5      -0.9852      1.00000
      6       1.6081      1.00000
      7       3.5372     -0.03240
      8       4.5265     -0.00000
      9       5.1572     -0.00000
     10       5.9295     -0.00000
     11       6.9285     -0.00000
     12       7.4198     -0.00000
     13       7.8226     -0.00000
     14       8.1549     -0.00000
     15       8.2621     -0.00000
     16       9.8378      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7948      1.00000
      2      -3.8151      1.00000
      3      -2.4636      1.00000
      4      -1.0297      1.00000
      5      -0.7398      1.00000
      6      -0.0550      1.00000
      7       1.2964      1.00000
      8       2.2273      1.00000
      9       3.2869      0.39083
     10       4.4834     -0.00000
     11       5.4182     -0.00000
     12       6.2401     -0.00000
     13       7.1380     -0.00000
     14       7.7594     -0.00000
     15       8.1680     -0.00000
     16       8.5732     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7948      1.00000
      2      -3.8151      1.00000
      3      -2.4636      1.00000
      4      -1.0297      1.00000
      5      -0.7398      1.00000
      6      -0.0550      1.00000
      7       1.2964      1.00000
      8       2.2273      1.00000
      9       3.2869      0.39084
     10       4.4834     -0.00000
     11       5.4182     -0.00000
     12       6.2401     -0.00000
     13       7.1380     -0.00000
     14       7.7594     -0.00000
     15       8.1680     -0.00000
     16       8.5720     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7948      1.00000
      2      -3.8151      1.00000
      3      -2.4636      1.00000
      4      -1.0297      1.00000
      5      -0.7398      1.00000
      6      -0.0550      1.00000
      7       1.2964      1.00000
      8       2.2273      1.00000
      9       3.2869      0.39088
     10       4.4834     -0.00000
     11       5.4182     -0.00000
     12       6.2401     -0.00000
     13       7.1380     -0.00000
     14       7.7594     -0.00000
     15       8.1680     -0.00000
     16       8.5718     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7948      1.00000
      2      -3.8151      1.00000
      3      -2.4636      1.00000
      4      -1.0297      1.00000
      5      -0.7398      1.00000
      6      -0.0550      1.00000
      7       1.2964      1.00000
      8       2.2273      1.00000
      9       3.2869      0.39083
     10       4.4834     -0.00000
     11       5.4182     -0.00000
     12       6.2401     -0.00000
     13       7.1380     -0.00000
     14       7.7594     -0.00000
     15       8.1679     -0.00000
     16       8.5719     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7948      1.00000
      2      -3.8151      1.00000
      3      -2.4636      1.00000
      4      -1.0297      1.00000
      5      -0.7398      1.00000
      6      -0.0550      1.00000
      7       1.2964      1.00000
      8       2.2273      1.00000
      9       3.2869      0.39088
     10       4.4834     -0.00000
     11       5.4182     -0.00000
     12       6.2401     -0.00000
     13       7.1380     -0.00000
     14       7.7594     -0.00000
     15       8.1680     -0.00000
     16       8.5719     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7948      1.00000
      2      -3.8151      1.00000
      3      -2.4636      1.00000
      4      -1.0297      1.00000
      5      -0.7398      1.00000
      6      -0.0550      1.00000
      7       1.2964      1.00000
      8       2.2273      1.00000
      9       3.2869      0.39084
     10       4.4834     -0.00000
     11       5.4182     -0.00000
     12       6.2401     -0.00000
     13       7.1380     -0.00000
     14       7.7594     -0.00000
     15       8.1679     -0.00000
     16       8.5718     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2752      1.00000
      2      -4.2918      1.00000
      3      -2.9330      1.00000
      4      -1.1243      1.00000
      5       1.1318      1.00000
      6       2.0635      1.00000
      7       2.2370      1.00000
      8       2.9875      1.03290
      9       3.5031     -0.03544
     10       4.2487     -0.00000
     11       4.4864     -0.00000
     12       4.8461     -0.00000
     13       6.1801     -0.00000
     14       6.8259     -0.00000
     15       7.2523     -0.00000
     16       8.6964     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2752      1.00000
      2      -4.2918      1.00000
      3      -2.9330      1.00000
      4      -1.1243      1.00000
      5       1.1318      1.00000
      6       2.0635      1.00000
      7       2.2370      1.00000
      8       2.9875      1.03290
      9       3.5031     -0.03544
     10       4.2487     -0.00000
     11       4.4864     -0.00000
     12       4.8461     -0.00000
     13       6.1801     -0.00000
     14       6.8259     -0.00000
     15       7.2523     -0.00000
     16       8.6901     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2752      1.00000
      2      -4.2918      1.00000
      3      -2.9330      1.00000
      4      -1.1243      1.00000
      5       1.1318      1.00000
      6       2.0635      1.00000
      7       2.2370      1.00000
      8       2.9875      1.03290
      9       3.5031     -0.03544
     10       4.2487     -0.00000
     11       4.4864     -0.00000
     12       4.8461     -0.00000
     13       6.1801     -0.00000
     14       6.8259     -0.00000
     15       7.2523     -0.00000
     16       8.6847     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9904      1.00000
      2      -1.9722      1.00000
      3      -1.0443      1.00000
      4      -0.9804      1.00000
      5       0.0910      1.00000
      6       0.4568      1.00000
      7       1.6772      1.00000
      8       1.8700      1.00000
      9       2.5145      1.00000
     10       2.5981      1.00001
     11       4.2115     -0.00000
     12       5.0566     -0.00000
     13       5.2700     -0.00000
     14       6.1183     -0.00000
     15       7.0445     -0.00000
     16       7.3449     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9904      1.00000
      2      -1.9722      1.00000
      3      -1.0443      1.00000
      4      -0.9804      1.00000
      5       0.0910      1.00000
      6       0.4568      1.00000
      7       1.6772      1.00000
      8       1.8700      1.00000
      9       2.5145      1.00000
     10       2.5981      1.00001
     11       4.2115     -0.00000
     12       5.0566     -0.00000
     13       5.2700     -0.00000
     14       6.1183     -0.00000
     15       7.0444     -0.00000
     16       7.3447     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9904      1.00000
      2      -1.9722      1.00000
      3      -1.0443      1.00000
      4      -0.9804      1.00000
      5       0.0910      1.00000
      6       0.4568      1.00000
      7       1.6772      1.00000
      8       1.8700      1.00000
      9       2.5145      1.00000
     10       2.5981      1.00001
     11       4.2115     -0.00000
     12       5.0566     -0.00000
     13       5.2700     -0.00000
     14       6.1183     -0.00000
     15       7.0444     -0.00000
     16       7.3447     -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  -0.005   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   1.880   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  15.758   0.000   0.000
 -0.005  -0.009   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  15.758
 pseudopotential strength for first ion, spin component:           2
  8.066  13.769   0.000  -0.002   0.000   0.000  -0.005   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   1.880   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  15.758  -0.000   0.000
 -0.005  -0.009  -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  15.758
 total augmentation occupancy for first ion, spin component:           1
115.581 -61.734   0.000  -0.195  -0.000  -0.000  -0.004   0.000
-61.734  32.973  -0.000   0.095   0.000   0.000   0.004  -0.000
  0.000  -0.000   2.071   0.000  -0.000  -0.321  -0.000   0.000
 -0.195   0.095   0.000   1.721  -0.000  -0.000  -0.264   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
 -0.004   0.004  -0.000  -0.264   0.000   0.000   0.040  -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
 -0.003   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     55.4534: real time     55.6452
    FORNL :  cpu time      0.2268: real time      0.2286
    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
 -----------------------------------------------------------------------------------------------
   -.177E-05 0.660E-06 0.182E+03   0.425E-13 0.227E-13 -.181E+03   0.175E-05 -.211E-06 -.104E+01
   0.488E-05 0.707E-05 0.927E+02   0.106E-13 0.671E-14 -.923E+02   -.530E-05 -.870E-05 -.429E+00
   -.206E-05 0.352E-05 -.473E+00   -.147E-12 -.855E-13 0.487E+00   0.211E-05 -.477E-05 0.121E-01
   0.962E-05 0.935E-05 -.935E+02   0.137E-12 0.795E-13 0.930E+02   -.114E-04 -.996E-05 0.553E+00
   -.160E-05 0.421E-05 -.181E+03   -.395E-13 -.199E-13 0.180E+03   0.149E-05 -.299E-05 0.883E+00
 -----------------------------------------------------------------------------------------------
   0.925E-05 0.260E-04 0.239E-01   0.439E-14 0.346E-14 0.284E-13   -.113E-04 -.266E-04 -.186E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000001     -0.108524
      0.00000      0.00000      2.36142         0.000000     -0.000001      0.016005
      1.42873      0.82488      4.66820        -0.000000     -0.000001      0.025100
      2.85746      1.64976      6.97909        -0.000001      0.000000      0.033175
      0.00000      0.00000      9.37401         0.000000      0.000001      0.034244
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001      0.004083


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82739928 eV

  energy  without entropy=      -13.83046929  energy(sigma->0) =      -13.82842262
 
 d Force = 0.1351231E-03[ 0.117E-03, 0.153E-03]  d Energy = 0.1389312E-03-0.381E-05
 d Force = 0.3071577E+00[ 0.307E+00, 0.307E+00]  d Ewald  = 0.3071577E+00-0.549E-08


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


    POTLOK:  cpu time      1.2564: real time      1.2595


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.152E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6972
 eigenvalue spectrum of G is  1.6972


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


    WAVPRE:  cpu time      0.0040: real time      0.0479
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0284: real time      0.0285
    POTLOK:  cpu time      1.2547: real time      1.2579
    EDDIAG:  cpu time     77.4016: real time     77.6828
    CHARGE:  cpu time      0.0950: real time      0.0955
 writing wavefunctions
     LOOP+:  cpu time    768.5030: real time    771.4922


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


    POTLOK:  cpu time      0.4620: real time      0.4636
    SETDIJ:  cpu time      0.8003: real time      0.8020
    TRIAL :  cpu time     78.0131: real time     78.2970
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0958: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time     79.3739: real time     79.6652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2352884E-03  (-0.1134516E-02)
 number of electron      15.0000000 magnetization      -0.0003878
 augmentation part       -0.0004373 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.19479666
  -Hartree energ DENC   =      -701.00939597
  -exchange      EXHF   =        33.26260004
  -V(xc)+E(xc)   XCENC  =       -83.54962850
  PAW double counting   =    100149.88808622  -100048.92721792
  entropy T*S    EENTRO =         0.00303886
  eigenvalues    EBANDS =       -35.27081918
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82715728 eV

  energy without entropy =      -13.83019614  energy(sigma->0) =      -13.82817023
  exchange ACFDT corr.  =        -0.00358440  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7982: real time      0.7999
    TRIAL :  cpu time     77.9746: real time     78.2587
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0957: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time     79.3271: real time     79.6149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9781273E-04  (-0.3903243E-03)
 number of electron      15.0000000 magnetization      -0.0003911
 augmentation part       -0.0004369 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.19479666
  -Hartree energ DENC   =      -701.04500355
  -exchange      EXHF   =        33.26247736
  -V(xc)+E(xc)   XCENC  =       -83.54966117
  PAW double counting   =    100151.14069732  -100050.17983851
  entropy T*S    EENTRO =         0.00304331
  eigenvalues    EBANDS =       -35.23514631
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82725509 eV

  energy without entropy =      -13.83029840  energy(sigma->0) =      -13.82826953
  exchange ACFDT corr.  =        -0.00358400  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time     77.9475: real time     78.2339
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0957: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time     79.3003: real time     79.5904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2459219E-03  (-0.1074279E-03)
 number of electron      15.0000000 magnetization      -0.0003951
 augmentation part       -0.0004373 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.19479666
  -Hartree energ DENC   =      -701.04594772
  -exchange      EXHF   =        33.26230660
  -V(xc)+E(xc)   XCENC  =       -83.54972102
  PAW double counting   =    100154.34197438  -100053.38109675
  entropy T*S    EENTRO =         0.00304293
  eigenvalues    EBANDS =       -35.23424072
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82750102 eV

  energy without entropy =      -13.83054395  energy(sigma->0) =      -13.82851533
  exchange ACFDT corr.  =        -0.00357831  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7993: real time      0.8010
    TRIAL :  cpu time     78.2454: real time     78.5304
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0958: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time     79.5990: real time     79.8877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5087217E-04  (-0.2033116E-03)
 number of electron      15.0000000 magnetization      -0.0003994
 augmentation part       -0.0004374 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.19479666
  -Hartree energ DENC   =      -701.02119375
  -exchange      EXHF   =        33.26215769
  -V(xc)+E(xc)   XCENC  =       -83.54977677
  PAW double counting   =    100157.96866508  -100057.00780516
  entropy T*S    EENTRO =         0.00303882
  eigenvalues    EBANDS =       -35.25872107
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82745014 eV

  energy without entropy =      -13.83048897  energy(sigma->0) =      -13.82846308
  exchange ACFDT corr.  =        -0.00357735  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time     78.1332: real time     78.4200
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     79.4857: real time     79.7761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8974954E-04  ( 0.7330755E-06)
 number of electron      15.0000000 magnetization      -0.0004039
 augmentation part       -0.0004366 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.19479666
  -Hartree energ DENC   =      -701.00866324
  -exchange      EXHF   =        33.26210281
  -V(xc)+E(xc)   XCENC  =       -83.54979597
  PAW double counting   =    100161.50625858  -100060.54544191
  entropy T*S    EENTRO =         0.00303818
  eigenvalues    EBANDS =       -35.27121989
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82753989 eV

  energy without entropy =      -13.83057807  energy(sigma->0) =      -13.82855262
  exchange ACFDT corr.  =        -0.00358138  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4564: real time      0.4578
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time     78.0040: real time     78.2882
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.3559: real time     79.6438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9319680E-05  (-0.5702546E-04)
 number of electron      15.0000000 magnetization      -0.0004086
 augmentation part       -0.0004349 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.19479666
  -Hartree energ DENC   =      -701.01560136
  -exchange      EXHF   =        33.26215132
  -V(xc)+E(xc)   XCENC  =       -83.54977719
  PAW double counting   =    100166.13923261  -100065.17840469
  entropy T*S    EENTRO =         0.00303988
  eigenvalues    EBANDS =       -35.26435034
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82753057 eV

  energy without entropy =      -13.83057045  energy(sigma->0) =      -13.82854387
  exchange ACFDT corr.  =        -0.00358159  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7997: real time      0.8015
    TRIAL :  cpu time     78.0713: real time     78.3554
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0955: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     79.4256: real time     79.7134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1539781E-04  (-0.5812910E-05)
 number of electron      15.0000000 magnetization      -0.0004134
 augmentation part       -0.0004327 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.19479666
  -Hartree energ DENC   =      -701.02772141
  -exchange      EXHF   =        33.26222781
  -V(xc)+E(xc)   XCENC  =       -83.54974931
  PAW double counting   =    100171.53562551  -100070.57480144
  entropy T*S    EENTRO =         0.00303981
  eigenvalues    EBANDS =       -35.25234790
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82754597 eV

  energy without entropy =      -13.83058579  energy(sigma->0) =      -13.82855924
  exchange ACFDT corr.  =        -0.00357913  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time     78.0296: real time     78.3145
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.4524: real time     77.7367
    CHARGE:  cpu time      0.0956: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time    156.8355: real time    157.4083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4752707E-05  (-0.9709547E-05)
 number of electron      15.0000000 magnetization      -0.0004182
 augmentation part       -0.0004303 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.19479666
  -Hartree energ DENC   =      -701.03306678
  -exchange      EXHF   =        33.26225800
  -V(xc)+E(xc)   XCENC  =       -83.54973468
  PAW double counting   =    100176.62808229  -100075.66725394
  entropy T*S    EENTRO =         0.00303866
  eigenvalues    EBANDS =       -35.24706217
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82755072 eV

  energy without entropy =      -13.83058938  energy(sigma->0) =      -13.82856361
  exchange ACFDT corr.  =        -0.00357898  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0294


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8852       2 -69.7572       3 -69.8456       4 -69.7713       5 -69.9168
 
 
 
 E-fermi :   3.2609     XC(G=0):  -5.1226     alpha+bet : -8.9779

 Fermi energy:         3.2608771758

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9144      1.00000
      2      -9.9524      1.00000
      3      -8.6187      1.00000
      4      -6.7844      1.00000
      5      -4.3376      1.00000
      6      -1.5986      1.00000
      7       1.6282      1.00000
      8       4.6056     -0.00000
      9       5.4113     -0.00000
     10       7.9260     -0.00000
     11       7.9821     -0.00000
     12      11.8881      0.00000
     13      12.1803      0.00000
     14      16.0448      0.00000
     15      16.1893      0.00000
     16      16.3624      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4451      1.00000
      2      -9.4818      1.00000
      3      -8.1454      1.00000
      4      -6.3083      1.00000
      5      -3.8522      1.00000
      6      -1.1265      1.00000
      7       2.1057      1.00000
      8       5.0143     -0.00000
      9       5.8028     -0.00000
     10       8.2955     -0.00000
     11       8.3464     -0.00000
     12      11.3250      0.00000
     13      11.8650      0.00000
     14      12.2909      0.00000
     15      12.6853      0.00000
     16      13.1963      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4451      1.00000
      2      -9.4818      1.00000
      3      -8.1454      1.00000
      4      -6.3083      1.00000
      5      -3.8522      1.00000
      6      -1.1265      1.00000
      7       2.1057      1.00000
      8       5.0143     -0.00000
      9       5.8028     -0.00000
     10       8.2955     -0.00000
     11       8.3464     -0.00000
     12      11.3250      0.00000
     13      11.8650      0.00000
     14      12.2909      0.00000
     15      12.6854      0.00000
     16      13.1991      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4451      1.00000
      2      -9.4818      1.00000
      3      -8.1454      1.00000
      4      -6.3083      1.00000
      5      -3.8522      1.00000
      6      -1.1265      1.00000
      7       2.1057      1.00000
      8       5.0143     -0.00000
      9       5.8028     -0.00000
     10       8.2955     -0.00000
     11       8.3464     -0.00000
     12      11.3250      0.00000
     13      11.8650      0.00000
     14      12.2908      0.00000
     15      12.6848      0.00000
     16      13.1951      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0361      1.00000
      2      -8.0683      1.00000
      3      -6.7237      1.00000
      4      -4.8798      1.00000
      5      -2.4041      1.00000
      6       0.2769      1.00000
      7       3.4289      0.00032
      8       5.6486     -0.00000
      9       6.5369     -0.00000
     10       6.9054     -0.00000
     11       7.0494     -0.00000
     12       8.0759     -0.00000
     13       9.3941      0.00000
     14       9.5689      0.00000
     15       9.7990      0.00000
     16      11.6047      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0361      1.00000
      2      -8.0683      1.00000
      3      -6.7237      1.00000
      4      -4.8798      1.00000
      5      -2.4041      1.00000
      6       0.2769      1.00000
      7       3.4289      0.00032
      8       5.6486     -0.00000
      9       6.5369     -0.00000
     10       6.9054     -0.00000
     11       7.0494     -0.00000
     12       8.0759     -0.00000
     13       9.3941      0.00000
     14       9.5689      0.00000
     15       9.7990      0.00000
     16      11.5939      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0361      1.00000
      2      -8.0683      1.00000
      3      -6.7237      1.00000
      4      -4.8798      1.00000
      5      -2.4041      1.00000
      6       0.2769      1.00000
      7       3.4289      0.00032
      8       5.6486     -0.00000
      9       6.5369     -0.00000
     10       6.9054     -0.00000
     11       7.0494     -0.00000
     12       8.0759     -0.00000
     13       9.3941      0.00000
     14       9.5689      0.00000
     15       9.7990      0.00000
     16      11.5884      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6796      1.00000
      2      -5.7046      1.00000
      3      -4.3486      1.00000
      4      -2.5122      1.00000
      5      -0.1417      1.00000
      6       0.8586      1.00000
      7       1.8722      1.00000
      8       2.8436      1.00596
      9       3.3931      0.05463
     10       5.0441     -0.00000
     11       5.8220     -0.00000
     12       7.3156     -0.00000
     13       8.3261     -0.00000
     14       8.9442      0.00000
     15       9.5762      0.00000
     16      10.6612      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6796      1.00000
      2      -5.7046      1.00000
      3      -4.3486      1.00000
      4      -2.5122      1.00000
      5      -0.1417      1.00000
      6       0.8586      1.00000
      7       1.8722      1.00000
      8       2.8436      1.00596
      9       3.3931      0.05463
     10       5.0441     -0.00000
     11       5.8220     -0.00000
     12       7.3156     -0.00000
     13       8.3261     -0.00000
     14       8.9442      0.00000
     15       9.5761      0.00000
     16      10.8286      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6796      1.00000
      2      -5.7046      1.00000
      3      -4.3486      1.00000
      4      -2.5122      1.00000
      5      -0.1417      1.00000
      6       0.8586      1.00000
      7       1.8722      1.00000
      8       2.8436      1.00596
      9       3.3931      0.05462
     10       5.0441     -0.00000
     11       5.8220     -0.00000
     12       7.3156     -0.00000
     13       8.3261     -0.00000
     14       8.9442      0.00000
     15       9.5761      0.00000
     16      10.5891      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3717      1.00000
      2      -3.3521      1.00000
      3      -2.4041      1.00000
      4      -2.3940      1.00000
      5      -1.2792      1.00000
      6      -0.8959      1.00000
      7       0.6193      1.00000
      8       1.3531      1.00000
      9       3.3801      0.08192
     10       3.5379     -0.03235
     11       5.6608     -0.00000
     12       6.0137     -0.00000
     13       8.4165     -0.00000
     14       8.8632      0.00000
     15      10.2431      0.00000
     16      10.5416      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3717      1.00000
      2      -3.3521      1.00000
      3      -2.4041      1.00000
      4      -2.3940      1.00000
      5      -1.2792      1.00000
      6      -0.8959      1.00000
      7       0.6193      1.00000
      8       1.3531      1.00000
      9       3.3801      0.08191
     10       3.5379     -0.03235
     11       5.6608     -0.00000
     12       6.0137     -0.00000
     13       8.4165     -0.00000
     14       8.8632      0.00000
     15      10.1992      0.00000
     16      10.5162      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3717      1.00000
      2      -3.3521      1.00000
      3      -2.4041      1.00000
      4      -2.3940      1.00000
      5      -1.2792      1.00000
      6      -0.8959      1.00000
      7       0.6193      1.00000
      8       1.3531      1.00000
      9       3.3801      0.08190
     10       3.5379     -0.03235
     11       5.6608     -0.00000
     12       6.0137     -0.00000
     13       8.4165     -0.00000
     14       8.8632      0.00000
     15      10.4794      0.00000
     16      10.6623      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5062      1.00000
      2      -8.5399      1.00000
      3      -7.1982      1.00000
      4      -5.3562      1.00000
      5      -2.8853      1.00000
      6      -0.1862      1.00000
      7       3.0212      1.03534
      8       5.7774     -0.00000
      9       6.5666     -0.00000
     10       8.5505     -0.00000
     11       8.6605     -0.00000
     12       9.3245      0.00000
     13       9.4828      0.00000
     14       9.7132      0.00000
     15       9.9233      0.00000
     16      10.6340      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5062      1.00000
      2      -8.5399      1.00000
      3      -7.1982      1.00000
      4      -5.3562      1.00000
      5      -2.8853      1.00000
      6      -0.1862      1.00000
      7       3.0212      1.03534
      8       5.7774     -0.00000
      9       6.5666     -0.00000
     10       8.5505     -0.00000
     11       8.6605     -0.00000
     12       9.3245      0.00000
     13       9.4825      0.00000
     14       9.7132      0.00000
     15       9.9235      0.00000
     16      10.6434      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5062      1.00000
      2      -8.5399      1.00000
      3      -7.1982      1.00000
      4      -5.3562      1.00000
      5      -2.8853      1.00000
      6      -0.1862      1.00000
      7       3.0212      1.03534
      8       5.7774     -0.00000
      9       6.5666     -0.00000
     10       8.5505     -0.00000
     11       8.6605     -0.00000
     12       9.3246      0.00000
     13       9.4827      0.00000
     14       9.7133      0.00000
     15       9.9233      0.00000
     16      10.6342      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6257      1.00000
      2      -6.6525      1.00000
      3      -5.3001      1.00000
      4      -3.4559      1.00000
      5      -0.9855      1.00000
      6       1.6085      1.00000
      7       3.5395     -0.03215
      8       4.5279     -0.00000
      9       5.1569     -0.00000
     10       5.9305     -0.00000
     11       6.9301     -0.00000
     12       7.4206     -0.00000
     13       7.8219     -0.00000
     14       8.1548     -0.00000
     15       8.2610     -0.00000
     16       9.2921      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6257      1.00000
      2      -6.6525      1.00000
      3      -5.3001      1.00000
      4      -3.4559      1.00000
      5      -0.9855      1.00000
      6       1.6085      1.00000
      7       3.5395     -0.03215
      8       4.5279     -0.00000
      9       5.1569     -0.00000
     10       5.9305     -0.00000
     11       6.9301     -0.00000
     12       7.4206     -0.00000
     13       7.8219     -0.00000
     14       8.1549     -0.00000
     15       8.2610     -0.00000
     16       9.2918      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6257      1.00000
      2      -6.6525      1.00000
      3      -5.3001      1.00000
      4      -3.4559      1.00000
      5      -0.9855      1.00000
      6       1.6085      1.00000
      7       3.5395     -0.03215
      8       4.5279     -0.00000
      9       5.1569     -0.00000
     10       5.9305     -0.00000
     11       6.9301     -0.00000
     12       7.4206     -0.00000
     13       7.8219     -0.00000
     14       8.1549     -0.00000
     15       8.2610     -0.00000
     16       9.2917      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6257      1.00000
      2      -6.6525      1.00000
      3      -5.3001      1.00000
      4      -3.4559      1.00000
      5      -0.9855      1.00000
      6       1.6085      1.00000
      7       3.5395     -0.03215
      8       4.5279     -0.00000
      9       5.1569     -0.00000
     10       5.9305     -0.00000
     11       6.9301     -0.00000
     12       7.4207     -0.00000
     13       7.8220     -0.00000
     14       8.1551     -0.00000
     15       8.2612     -0.00000
     16       9.9906      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6257      1.00000
      2      -6.6525      1.00000
      3      -5.3001      1.00000
      4      -3.4559      1.00000
      5      -0.9855      1.00000
      6       1.6085      1.00000
      7       3.5395     -0.03215
      8       4.5279     -0.00000
      9       5.1569     -0.00000
     10       5.9305     -0.00000
     11       6.9301     -0.00000
     12       7.4206     -0.00000
     13       7.8219     -0.00000
     14       8.1549     -0.00000
     15       8.2610     -0.00000
     16       9.2923      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6257      1.00000
      2      -6.6525      1.00000
      3      -5.3001      1.00000
      4      -3.4559      1.00000
      5      -0.9855      1.00000
      6       1.6085      1.00000
      7       3.5395     -0.03215
      8       4.5279     -0.00000
      9       5.1569     -0.00000
     10       5.9305     -0.00000
     11       6.9301     -0.00000
     12       7.4206     -0.00000
     13       7.8219     -0.00000
     14       8.1549     -0.00000
     15       8.2610     -0.00000
     16       9.2992      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7918      1.00000
      2      -3.8133      1.00000
      3      -2.4624      1.00000
      4      -1.0266      1.00000
      5      -0.7390      1.00000
      6      -0.0534      1.00000
      7       1.2972      1.00000
      8       2.2273      1.00000
      9       3.2877      0.38837
     10       4.4839     -0.00000
     11       5.4186     -0.00000
     12       6.2420     -0.00000
     13       7.1390     -0.00000
     14       7.7589     -0.00000
     15       8.1681     -0.00000
     16       8.5729     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7918      1.00000
      2      -3.8133      1.00000
      3      -2.4624      1.00000
      4      -1.0266      1.00000
      5      -0.7390      1.00000
      6      -0.0534      1.00000
      7       1.2972      1.00000
      8       2.2273      1.00000
      9       3.2877      0.38837
     10       4.4839     -0.00000
     11       5.4186     -0.00000
     12       6.2420     -0.00000
     13       7.1390     -0.00000
     14       7.7589     -0.00000
     15       8.1681     -0.00000
     16       8.5725     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7918      1.00000
      2      -3.8133      1.00000
      3      -2.4624      1.00000
      4      -1.0266      1.00000
      5      -0.7390      1.00000
      6      -0.0534      1.00000
      7       1.2972      1.00000
      8       2.2273      1.00000
      9       3.2877      0.38834
     10       4.4839     -0.00000
     11       5.4186     -0.00000
     12       6.2420     -0.00000
     13       7.1390     -0.00000
     14       7.7589     -0.00000
     15       8.1681     -0.00000
     16       8.5728     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7918      1.00000
      2      -3.8133      1.00000
      3      -2.4624      1.00000
      4      -1.0266      1.00000
      5      -0.7390      1.00000
      6      -0.0534      1.00000
      7       1.2972      1.00000
      8       2.2273      1.00000
      9       3.2877      0.38837
     10       4.4839     -0.00000
     11       5.4186     -0.00000
     12       6.2420     -0.00000
     13       7.1390     -0.00000
     14       7.7589     -0.00000
     15       8.1681     -0.00000
     16       8.5725     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7918      1.00000
      2      -3.8133      1.00000
      3      -2.4624      1.00000
      4      -1.0266      1.00000
      5      -0.7390      1.00000
      6      -0.0534      1.00000
      7       1.2972      1.00000
      8       2.2273      1.00000
      9       3.2877      0.38834
     10       4.4839     -0.00000
     11       5.4186     -0.00000
     12       6.2420     -0.00000
     13       7.1390     -0.00000
     14       7.7589     -0.00000
     15       8.1681     -0.00000
     16       8.5725     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7918      1.00000
      2      -3.8133      1.00000
      3      -2.4624      1.00000
      4      -1.0266      1.00000
      5      -0.7390      1.00000
      6      -0.0534      1.00000
      7       1.2972      1.00000
      8       2.2273      1.00000
      9       3.2877      0.38837
     10       4.4839     -0.00000
     11       5.4186     -0.00000
     12       6.2420     -0.00000
     13       7.1390     -0.00000
     14       7.7589     -0.00000
     15       8.1681     -0.00000
     16       8.5727     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2722      1.00000
      2      -4.2901      1.00000
      3      -2.9319      1.00000
      4      -1.1236      1.00000
      5       1.1321      1.00000
      6       2.0665      1.00000
      7       2.2394      1.00000
      8       2.9889      1.03310
      9       3.5050     -0.03545
     10       4.2491     -0.00000
     11       4.4874     -0.00000
     12       4.8470     -0.00000
     13       6.1807     -0.00000
     14       6.8263     -0.00000
     15       7.2510     -0.00000
     16       8.7058     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2722      1.00000
      2      -4.2901      1.00000
      3      -2.9319      1.00000
      4      -1.1236      1.00000
      5       1.1321      1.00000
      6       2.0665      1.00000
      7       2.2394      1.00000
      8       2.9889      1.03310
      9       3.5050     -0.03545
     10       4.2491     -0.00000
     11       4.4874     -0.00000
     12       4.8470     -0.00000
     13       6.1807     -0.00000
     14       6.8263     -0.00000
     15       7.2510     -0.00000
     16       8.7364      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2722      1.00000
      2      -4.2901      1.00000
      3      -2.9319      1.00000
      4      -1.1236      1.00000
      5       1.1321      1.00000
      6       2.0665      1.00000
      7       2.2394      1.00000
      8       2.9889      1.03310
      9       3.5050     -0.03545
     10       4.2491     -0.00000
     11       4.4874     -0.00000
     12       4.8470     -0.00000
     13       6.1807     -0.00000
     14       6.8263     -0.00000
     15       7.2510     -0.00000
     16       8.7008     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9871      1.00000
      2      -1.9693      1.00000
      3      -1.0427      1.00000
      4      -0.9783      1.00000
      5       0.0921      1.00000
      6       0.4578      1.00000
      7       1.6804      1.00000
      8       1.8705      1.00000
      9       2.5163      1.00000
     10       2.5985      1.00001
     11       4.2119     -0.00000
     12       5.0565     -0.00000
     13       5.2698     -0.00000
     14       6.1188     -0.00000
     15       7.0447     -0.00000
     16       7.3450     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9871      1.00000
      2      -1.9693      1.00000
      3      -1.0427      1.00000
      4      -0.9783      1.00000
      5       0.0921      1.00000
      6       0.4578      1.00000
      7       1.6804      1.00000
      8       1.8705      1.00000
      9       2.5163      1.00000
     10       2.5985      1.00001
     11       4.2119     -0.00000
     12       5.0565     -0.00000
     13       5.2698     -0.00000
     14       6.1188     -0.00000
     15       7.0447     -0.00000
     16       7.3452     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9871      1.00000
      2      -1.9693      1.00000
      3      -1.0427      1.00000
      4      -0.9783      1.00000
      5       0.0921      1.00000
      6       0.4578      1.00000
      7       1.6804      1.00000
      8       1.8705      1.00000
      9       2.5163      1.00000
     10       2.5985      1.00001
     11       4.2119     -0.00000
     12       5.0565     -0.00000
     13       5.2698     -0.00000
     14       6.1188     -0.00000
     15       7.0447     -0.00000
     16       7.3449     -0.00000
 Fermi energy:         3.2608771758

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9146      1.00000
      2      -9.9526      1.00000
      3      -8.6189      1.00000
      4      -6.7847      1.00000
      5      -4.3377      1.00000
      6      -1.5988      1.00000
      7       1.6281      1.00000
      8       4.6055     -0.00000
      9       5.4113     -0.00000
     10       7.9259     -0.00000
     11       7.9820     -0.00000
     12      11.8880      0.00000
     13      12.1802      0.00000
     14      16.0459      0.00000
     15      16.3047      0.00000
     16      16.5598      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4453      1.00000
      2      -9.4819      1.00000
      3      -8.1456      1.00000
      4      -6.3086      1.00000
      5      -3.8524      1.00000
      6      -1.1266      1.00000
      7       2.1056      1.00000
      8       5.0142     -0.00000
      9       5.8027     -0.00000
     10       8.2954     -0.00000
     11       8.3463     -0.00000
     12      11.3249      0.00000
     13      11.8651      0.00000
     14      12.2908      0.00000
     15      12.6858      0.00000
     16      13.2193      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4453      1.00000
      2      -9.4819      1.00000
      3      -8.1456      1.00000
      4      -6.3086      1.00000
      5      -3.8524      1.00000
      6      -1.1266      1.00000
      7       2.1056      1.00000
      8       5.0142     -0.00000
      9       5.8027     -0.00000
     10       8.2954     -0.00000
     11       8.3463     -0.00000
     12      11.3249      0.00000
     13      11.8649      0.00000
     14      12.2910      0.00000
     15      12.6858      0.00000
     16      13.2091      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4453      1.00000
      2      -9.4819      1.00000
      3      -8.1456      1.00000
      4      -6.3086      1.00000
      5      -3.8524      1.00000
      6      -1.1266      1.00000
      7       2.1056      1.00000
      8       5.0142     -0.00000
      9       5.8027     -0.00000
     10       8.2954     -0.00000
     11       8.3463     -0.00000
     12      11.3249      0.00000
     13      11.8649      0.00000
     14      12.2908      0.00000
     15      12.6848      0.00000
     16      13.1928      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0363      1.00000
      2      -8.0684      1.00000
      3      -6.7239      1.00000
      4      -4.8801      1.00000
      5      -2.4043      1.00000
      6       0.2767      1.00000
      7       3.4288      0.00045
      8       5.6485     -0.00000
      9       6.5368     -0.00000
     10       6.9053     -0.00000
     11       7.0494     -0.00000
     12       8.0758     -0.00000
     13       9.3940      0.00000
     14       9.5688      0.00000
     15       9.7989      0.00000
     16      11.6030      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0363      1.00000
      2      -8.0684      1.00000
      3      -6.7239      1.00000
      4      -4.8801      1.00000
      5      -2.4043      1.00000
      6       0.2767      1.00000
      7       3.4288      0.00045
      8       5.6485     -0.00000
      9       6.5368     -0.00000
     10       6.9053     -0.00000
     11       7.0494     -0.00000
     12       8.0758     -0.00000
     13       9.3940      0.00000
     14       9.5688      0.00000
     15       9.7989      0.00000
     16      11.5873      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0363      1.00000
      2      -8.0684      1.00000
      3      -6.7239      1.00000
      4      -4.8801      1.00000
      5      -2.4043      1.00000
      6       0.2767      1.00000
      7       3.4288      0.00045
      8       5.6485     -0.00000
      9       6.5368     -0.00000
     10       6.9053     -0.00000
     11       7.0494     -0.00000
     12       8.0758     -0.00000
     13       9.3940      0.00000
     14       9.5688      0.00000
     15       9.7989      0.00000
     16      11.6983      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6797      1.00000
      2      -5.7048      1.00000
      3      -4.3488      1.00000
      4      -2.5126      1.00000
      5      -0.1419      1.00000
      6       0.8584      1.00000
      7       1.8721      1.00000
      8       2.8435      1.00595
      9       3.3928      0.05510
     10       5.0437     -0.00000
     11       5.8219     -0.00000
     12       7.3154     -0.00000
     13       8.3260     -0.00000
     14       8.9442      0.00000
     15       9.5760      0.00000
     16      10.5958      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6797      1.00000
      2      -5.7048      1.00000
      3      -4.3488      1.00000
      4      -2.5126      1.00000
      5      -0.1419      1.00000
      6       0.8584      1.00000
      7       1.8721      1.00000
      8       2.8435      1.00595
      9       3.3928      0.05510
     10       5.0437     -0.00000
     11       5.8218     -0.00000
     12       7.3154     -0.00000
     13       8.3260     -0.00000
     14       8.9442      0.00000
     15       9.5760      0.00000
     16      10.8559      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6797      1.00000
      2      -5.7048      1.00000
      3      -4.3488      1.00000
      4      -2.5126      1.00000
      5      -0.1419      1.00000
      6       0.8584      1.00000
      7       1.8721      1.00000
      8       2.8435      1.00595
      9       3.3928      0.05511
     10       5.0437     -0.00000
     11       5.8218     -0.00000
     12       7.3154     -0.00000
     13       8.3260     -0.00000
     14       8.9442      0.00000
     15       9.5759      0.00000
     16      10.5915      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3719      1.00000
      2      -3.3522      1.00000
      3      -2.4043      1.00000
      4      -2.3942      1.00000
      5      -1.2794      1.00000
      6      -0.8962      1.00000
      7       0.6190      1.00000
      8       1.3526      1.00000
      9       3.3798      0.08262
     10       3.5377     -0.03238
     11       5.6606     -0.00000
     12       6.0136     -0.00000
     13       8.4163     -0.00000
     14       8.8632      0.00000
     15      10.3485      0.00000
     16      10.5365      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3719      1.00000
      2      -3.3522      1.00000
      3      -2.4043      1.00000
      4      -2.3942      1.00000
      5      -1.2794      1.00000
      6      -0.8962      1.00000
      7       0.6190      1.00000
      8       1.3526      1.00000
      9       3.3798      0.08263
     10       3.5377     -0.03238
     11       5.6606     -0.00000
     12       6.0136     -0.00000
     13       8.4163     -0.00000
     14       8.8631      0.00000
     15      10.2422      0.00000
     16      10.5331      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3719      1.00000
      2      -3.3522      1.00000
      3      -2.4043      1.00000
      4      -2.3942      1.00000
      5      -1.2794      1.00000
      6      -0.8962      1.00000
      7       0.6190      1.00000
      8       1.3526      1.00000
      9       3.3798      0.08264
     10       3.5377     -0.03238
     11       5.6606     -0.00000
     12       6.0136     -0.00000
     13       8.4163     -0.00000
     14       8.8631      0.00000
     15      10.5052      0.00000
     16      11.1760      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5064      1.00000
      2      -8.5400      1.00000
      3      -7.1983      1.00000
      4      -5.3565      1.00000
      5      -2.8854      1.00000
      6      -0.1864      1.00000
      7       3.0210      1.03535
      8       5.7774     -0.00000
      9       6.5666     -0.00000
     10       8.5504     -0.00000
     11       8.6604     -0.00000
     12       9.3244      0.00000
     13       9.4826      0.00000
     14       9.7131      0.00000
     15       9.9232      0.00000
     16      10.6342      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5064      1.00000
      2      -8.5400      1.00000
      3      -7.1983      1.00000
      4      -5.3565      1.00000
      5      -2.8854      1.00000
      6      -0.1864      1.00000
      7       3.0210      1.03535
      8       5.7774     -0.00000
      9       6.5666     -0.00000
     10       8.5504     -0.00000
     11       8.6604     -0.00000
     12       9.3244      0.00000
     13       9.4824      0.00000
     14       9.7131      0.00000
     15       9.9242      0.00000
     16      10.7064      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5064      1.00000
      2      -8.5400      1.00000
      3      -7.1983      1.00000
      4      -5.3565      1.00000
      5      -2.8854      1.00000
      6      -0.1864      1.00000
      7       3.0210      1.03535
      8       5.7774     -0.00000
      9       6.5666     -0.00000
     10       8.5504     -0.00000
     11       8.6604     -0.00000
     12       9.3244      0.00000
     13       9.4824      0.00000
     14       9.7131      0.00000
     15       9.9232      0.00000
     16      10.6496      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6258      1.00000
      2      -6.6526      1.00000
      3      -5.3003      1.00000
      4      -3.4562      1.00000
      5      -0.9856      1.00000
      6       1.6084      1.00000
      7       3.5393     -0.03218
      8       4.5277     -0.00000
      9       5.1568     -0.00000
     10       5.9304     -0.00000
     11       6.9300     -0.00000
     12       7.4203     -0.00000
     13       7.8219     -0.00000
     14       8.1549     -0.00000
     15       8.2610     -0.00000
     16       9.5831      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6258      1.00000
      2      -6.6526      1.00000
      3      -5.3003      1.00000
      4      -3.4562      1.00000
      5      -0.9856      1.00000
      6       1.6084      1.00000
      7       3.5393     -0.03218
      8       4.5277     -0.00000
      9       5.1568     -0.00000
     10       5.9304     -0.00000
     11       6.9300     -0.00000
     12       7.4203     -0.00000
     13       7.8218     -0.00000
     14       8.1548     -0.00000
     15       8.2610     -0.00000
     16       9.2926      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6258      1.00000
      2      -6.6526      1.00000
      3      -5.3003      1.00000
      4      -3.4562      1.00000
      5      -0.9856      1.00000
      6       1.6084      1.00000
      7       3.5393     -0.03218
      8       4.5277     -0.00000
      9       5.1568     -0.00000
     10       5.9304     -0.00000
     11       6.9300     -0.00000
     12       7.4203     -0.00000
     13       7.8219     -0.00000
     14       8.1548     -0.00000
     15       8.2612     -0.00000
     16       9.6341      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6258      1.00000
      2      -6.6526      1.00000
      3      -5.3003      1.00000
      4      -3.4562      1.00000
      5      -0.9856      1.00000
      6       1.6084      1.00000
      7       3.5393     -0.03218
      8       4.5277     -0.00000
      9       5.1568     -0.00000
     10       5.9304     -0.00000
     11       6.9300     -0.00000
     12       7.4203     -0.00000
     13       7.8218     -0.00000
     14       8.1548     -0.00000
     15       8.2609     -0.00000
     16       9.3017      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6258      1.00000
      2      -6.6526      1.00000
      3      -5.3003      1.00000
      4      -3.4562      1.00000
      5      -0.9856      1.00000
      6       1.6084      1.00000
      7       3.5393     -0.03218
      8       4.5277     -0.00000
      9       5.1568     -0.00000
     10       5.9304     -0.00000
     11       6.9300     -0.00000
     12       7.4203     -0.00000
     13       7.8218     -0.00000
     14       8.1549     -0.00000
     15       8.2609     -0.00000
     16       9.2955      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6258      1.00000
      2      -6.6526      1.00000
      3      -5.3003      1.00000
      4      -3.4562      1.00000
      5      -0.9856      1.00000
      6       1.6084      1.00000
      7       3.5393     -0.03218
      8       4.5277     -0.00000
      9       5.1568     -0.00000
     10       5.9304     -0.00000
     11       6.9300     -0.00000
     12       7.4203     -0.00000
     13       7.8222     -0.00000
     14       8.1552     -0.00000
     15       8.2616     -0.00000
     16       9.7799      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7919      1.00000
      2      -3.8135      1.00000
      3      -2.4626      1.00000
      4      -1.0267      1.00000
      5      -0.7393      1.00000
      6      -0.0536      1.00000
      7       1.2970      1.00000
      8       2.2271      1.00000
      9       3.2872      0.39014
     10       4.4837     -0.00000
     11       5.4184     -0.00000
     12       6.2418     -0.00000
     13       7.1388     -0.00000
     14       7.7587     -0.00000
     15       8.1680     -0.00000
     16       8.5730     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7919      1.00000
      2      -3.8135      1.00000
      3      -2.4626      1.00000
      4      -1.0267      1.00000
      5      -0.7393      1.00000
      6      -0.0536      1.00000
      7       1.2970      1.00000
      8       2.2271      1.00000
      9       3.2872      0.39014
     10       4.4837     -0.00000
     11       5.4184     -0.00000
     12       6.2418     -0.00000
     13       7.1388     -0.00000
     14       7.7587     -0.00000
     15       8.1680     -0.00000
     16       8.5725     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7919      1.00000
      2      -3.8135      1.00000
      3      -2.4626      1.00000
      4      -1.0267      1.00000
      5      -0.7393      1.00000
      6      -0.0536      1.00000
      7       1.2970      1.00000
      8       2.2271      1.00000
      9       3.2872      0.39016
     10       4.4837     -0.00000
     11       5.4184     -0.00000
     12       6.2418     -0.00000
     13       7.1388     -0.00000
     14       7.7587     -0.00000
     15       8.1680     -0.00000
     16       8.5723     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7919      1.00000
      2      -3.8135      1.00000
      3      -2.4626      1.00000
      4      -1.0267      1.00000
      5      -0.7393      1.00000
      6      -0.0536      1.00000
      7       1.2970      1.00000
      8       2.2271      1.00000
      9       3.2872      0.39013
     10       4.4837     -0.00000
     11       5.4184     -0.00000
     12       6.2418     -0.00000
     13       7.1388     -0.00000
     14       7.7587     -0.00000
     15       8.1680     -0.00000
     16       8.5725     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7919      1.00000
      2      -3.8135      1.00000
      3      -2.4626      1.00000
      4      -1.0267      1.00000
      5      -0.7393      1.00000
      6      -0.0536      1.00000
      7       1.2970      1.00000
      8       2.2271      1.00000
      9       3.2872      0.39016
     10       4.4837     -0.00000
     11       5.4184     -0.00000
     12       6.2418     -0.00000
     13       7.1388     -0.00000
     14       7.7587     -0.00000
     15       8.1680     -0.00000
     16       8.5725     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7919      1.00000
      2      -3.8135      1.00000
      3      -2.4626      1.00000
      4      -1.0267      1.00000
      5      -0.7393      1.00000
      6      -0.0536      1.00000
      7       1.2970      1.00000
      8       2.2271      1.00000
      9       3.2872      0.39014
     10       4.4837     -0.00000
     11       5.4184     -0.00000
     12       6.2418     -0.00000
     13       7.1388     -0.00000
     14       7.7587     -0.00000
     15       8.1680     -0.00000
     16       8.5724     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2724      1.00000
      2      -4.2902      1.00000
      3      -2.9321      1.00000
      4      -1.1240      1.00000
      5       1.1319      1.00000
      6       2.0663      1.00000
      7       2.2393      1.00000
      8       2.9888      1.03308
      9       3.5048     -0.03545
     10       4.2490     -0.00000
     11       4.4872     -0.00000
     12       4.8468     -0.00000
     13       6.1804     -0.00000
     14       6.8260     -0.00000
     15       7.2509     -0.00000
     16       8.6946     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2724      1.00000
      2      -4.2902      1.00000
      3      -2.9321      1.00000
      4      -1.1240      1.00000
      5       1.1319      1.00000
      6       2.0663      1.00000
      7       2.2393      1.00000
      8       2.9888      1.03308
      9       3.5048     -0.03545
     10       4.2490     -0.00000
     11       4.4871     -0.00000
     12       4.8468     -0.00000
     13       6.1804     -0.00000
     14       6.8260     -0.00000
     15       7.2509     -0.00000
     16       8.6881     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2724      1.00000
      2      -4.2902      1.00000
      3      -2.9321      1.00000
      4      -1.1240      1.00000
      5       1.1319      1.00000
      6       2.0663      1.00000
      7       2.2393      1.00000
      8       2.9888      1.03308
      9       3.5048     -0.03545
     10       4.2490     -0.00000
     11       4.4871     -0.00000
     12       4.8468     -0.00000
     13       6.1804     -0.00000
     14       6.8260     -0.00000
     15       7.2509     -0.00000
     16       8.6836     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9872      1.00000
      2      -1.9695      1.00000
      3      -1.0428      1.00000
      4      -0.9785      1.00000
      5       0.0919      1.00000
      6       0.4576      1.00000
      7       1.6803      1.00000
      8       1.8702      1.00000
      9       2.5159      1.00000
     10       2.5983      1.00001
     11       4.2117     -0.00000
     12       5.0563     -0.00000
     13       5.2696     -0.00000
     14       6.1185     -0.00000
     15       7.0445     -0.00000
     16       7.3449     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9872      1.00000
      2      -1.9695      1.00000
      3      -1.0428      1.00000
      4      -0.9785      1.00000
      5       0.0919      1.00000
      6       0.4576      1.00000
      7       1.6803      1.00000
      8       1.8702      1.00000
      9       2.5159      1.00000
     10       2.5983      1.00001
     11       4.2117     -0.00000
     12       5.0563     -0.00000
     13       5.2696     -0.00000
     14       6.1185     -0.00000
     15       7.0445     -0.00000
     16       7.3448     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9872      1.00000
      2      -1.9695      1.00000
      3      -1.0428      1.00000
      4      -0.9785      1.00000
      5       0.0919      1.00000
      6       0.4576      1.00000
      7       1.6803      1.00000
      8       1.8702      1.00000
      9       2.5159      1.00000
     10       2.5983      1.00001
     11       4.2117     -0.00000
     12       5.0563     -0.00000
     13       5.2696     -0.00000
     14       6.1185     -0.00000
     15       7.0445     -0.00000
     16       7.3448     -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  -0.005  -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   1.880  -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  15.758  -0.000   0.000
 -0.005  -0.009  -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  15.758
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.005   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   1.880   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  15.758  -0.000   0.000
 -0.005  -0.009  -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  15.758
 total augmentation occupancy for first ion, spin component:           1
115.590 -61.739   0.000  -0.196  -0.000  -0.000  -0.004   0.000
-61.739  32.976  -0.000   0.096   0.000   0.000   0.003  -0.000
  0.000  -0.000   2.071  -0.000  -0.000  -0.321  -0.000   0.000
 -0.196   0.096  -0.000   1.720  -0.000   0.000  -0.263   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
 -0.004   0.003  -0.000  -0.263   0.000   0.000   0.040  -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
 -0.004   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     55.4751: real time     55.6744
    FORNL :  cpu time      0.2276: real time      0.2293
    FORCOR:  cpu time      1.2559: real time      1.2588
    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
 -----------------------------------------------------------------------------------------------
   0.350E-05 0.284E-05 0.182E+03   0.428E-13 0.270E-13 -.181E+03   -.427E-05 -.310E-05 -.103E+01
   0.129E-05 -.526E-06 0.927E+02   0.789E-14 0.145E-14 -.923E+02   -.937E-06 0.103E-05 -.428E+00
   -.803E-06 0.504E-05 -.458E+00   -.144E-12 -.854E-13 0.478E+00   -.138E-06 -.571E-05 0.142E-01
   0.982E-05 0.701E-05 -.934E+02   0.133E-12 0.807E-13 0.929E+02   -.102E-04 -.776E-05 0.552E+00
   0.415E-05 0.428E-05 -.181E+03   -.354E-13 -.202E-13 0.180E+03   -.549E-05 -.397E-05 0.882E+00
 -----------------------------------------------------------------------------------------------
   0.204E-04 0.204E-04 0.365E-01   0.439E-14 0.346E-14 0.000E+00   -.210E-04 -.195E-04 -.134E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.112771
      0.00000      0.00000      2.36214         0.000000      0.000000      0.016649
      1.42873      0.82488      4.66937         0.000000     -0.000000      0.028384
      2.85746      1.64976      6.98067         0.000001     -0.000000      0.037005
      0.00000      0.00000      9.37558        -0.000001      0.000000      0.030733
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.022379


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82755072 eV

  energy  without entropy=      -13.83058938  energy(sigma->0) =      -13.82856361
 
 d Force = 0.1490695E-03[ 0.151E-03, 0.147E-03]  d Energy = 0.1514437E-03-0.237E-05
 d Force = 0.3623971E+00[ 0.362E+00, 0.362E+00]  d Ewald  = 0.3623971E+00-0.245E-09


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


    POTLOK:  cpu time      1.2549: real time      1.2579


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.164E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6050
 eigenvalue spectrum of G is  2.6050


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


    WAVPRE:  cpu time      0.0040: real time      0.0647
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0284: real time      0.0285
    POTLOK:  cpu time      1.2554: real time      1.2583
    EDDIAG:  cpu time     77.7971: real time     78.0885
    CHARGE:  cpu time      0.0952: real time      0.0957
 writing wavefunctions
     LOOP+:  cpu time    850.4119: real time    853.7446


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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     78.1233: real time     78.4176
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0955: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time     79.4786: real time     79.7779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2141116E-02  (-0.4307973E-02)
 number of electron      15.0000000 magnetization      -0.0004506
 augmentation part       -0.0004293 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.63059217
  -exchange      EXHF   =        33.26487570
  -V(xc)+E(xc)   XCENC  =       -83.54890742
  PAW double counting   =    100179.94234831  -100078.98183986
  entropy T*S    EENTRO =         0.00315037
  eigenvalues    EBANDS =       -35.54050295
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82540485 eV

  energy without entropy =      -13.82855522  energy(sigma->0) =      -13.82645498
  exchange ACFDT corr.  =        -0.00348086  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.8000: real time      0.8016
    TRIAL :  cpu time     78.3210: real time     78.6146
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0956: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time     79.6760: real time     79.9731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4654290E-03  (-0.1448360E-02)
 number of electron      15.0000000 magnetization      -0.0004544
 augmentation part       -0.0004242 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.86746016
  -exchange      EXHF   =        33.26590602
  -V(xc)+E(xc)   XCENC  =       -83.54853637
  PAW double counting   =    100182.80198972  -100081.84146026
  entropy T*S    EENTRO =         0.00316505
  eigenvalues    EBANDS =       -35.30553823
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82587028 eV

  energy without entropy =      -13.82903533  energy(sigma->0) =      -13.82692530
  exchange ACFDT corr.  =        -0.00353804  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     78.2116: real time     78.5070
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0957: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time     79.5652: real time     79.8641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9470024E-03  (-0.4979647E-03)
 number of electron      15.0000000 magnetization      -0.0004588
 augmentation part       -0.0004183 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.98221742
  -exchange      EXHF   =        33.26674470
  -V(xc)+E(xc)   XCENC  =       -83.54824770
  PAW double counting   =    100188.53103105  -100087.57051007
  entropy T*S    EENTRO =         0.00316314
  eigenvalues    EBANDS =       -35.19286154
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82681729 eV

  energy without entropy =      -13.82998042  energy(sigma->0) =      -13.82787166
  exchange ACFDT corr.  =        -0.00345580  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time     78.1048: real time     78.3982
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0955: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     79.4586: real time     79.7554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1253106E-03  (-0.7656321E-03)
 number of electron      15.0000000 magnetization      -0.0004635
 augmentation part       -0.0004124 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.93829470
  -exchange      EXHF   =        33.26698439
  -V(xc)+E(xc)   XCENC  =       -83.54817516
  PAW double counting   =    100193.66450030  -100092.70397374
  entropy T*S    EENTRO =         0.00315427
  eigenvalues    EBANDS =       -35.23697484
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82669198 eV

  energy without entropy =      -13.82984624  energy(sigma->0) =      -13.82774340
  exchange ACFDT corr.  =        -0.00345773  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7984: real time      0.8001
    TRIAL :  cpu time     77.9822: real time     78.2768
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0951: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     79.3348: real time     79.6330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3628572E-03  (-0.1773075E-04)
 number of electron      15.0000000 magnetization      -0.0004685
 augmentation part       -0.0004075 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.87980310
  -exchange      EXHF   =        33.26694397
  -V(xc)+E(xc)   XCENC  =       -83.54818987
  PAW double counting   =    100196.65295927  -100095.69244620
  entropy T*S    EENTRO =         0.00315669
  eigenvalues    EBANDS =       -35.29575182
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82705483 eV

  energy without entropy =      -13.83021152  energy(sigma->0) =      -13.82810706
  exchange ACFDT corr.  =        -0.00346943  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.8004: real time      0.8020
    TRIAL :  cpu time     77.9747: real time     78.2674
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.3299: real time     79.6261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2529084E-04  (-0.2287633E-03)
 number of electron      15.0000000 magnetization      -0.0004738
 augmentation part       -0.0004038 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.87842618
  -exchange      EXHF   =        33.26693425
  -V(xc)+E(xc)   XCENC  =       -83.54819184
  PAW double counting   =    100199.44851020  -100098.48796255
  entropy T*S    EENTRO =         0.00316591
  eigenvalues    EBANDS =       -35.29712875
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82702954 eV

  energy without entropy =      -13.83019545  energy(sigma->0) =      -13.82808484
  exchange ACFDT corr.  =        -0.00346887  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7999: real time      0.8015
    TRIAL :  cpu time     77.6029: real time     77.8939
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0963: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time     78.9576: real time     79.2522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7245830E-04  (-0.2458210E-04)
 number of electron      15.0000000 magnetization      -0.0004792
 augmentation part       -0.0004007 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.90431482
  -exchange      EXHF   =        33.26695564
  -V(xc)+E(xc)   XCENC  =       -83.54818520
  PAW double counting   =    100202.27225324  -100101.31168292
  entropy T*S    EENTRO =         0.00316978
  eigenvalues    EBANDS =       -35.27137249
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82710200 eV

  energy without entropy =      -13.83027177  energy(sigma->0) =      -13.82815859
  exchange ACFDT corr.  =        -0.00346011  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7994: real time      0.8009
    TRIAL :  cpu time     77.6591: real time     77.9503
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     79.0124: real time     79.3070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2065303E-04  (-0.4333290E-04)
 number of electron      15.0000000 magnetization      -0.0004847
 augmentation part       -0.0003984 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.91246135
  -exchange      EXHF   =        33.26691924
  -V(xc)+E(xc)   XCENC  =       -83.54819654
  PAW double counting   =    100204.36536893  -100103.40482255
  entropy T*S    EENTRO =         0.00316896
  eigenvalues    EBANDS =       -35.26317880
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82712265 eV

  energy without entropy =      -13.83029161  energy(sigma->0) =      -13.82817897
  exchange ACFDT corr.  =        -0.00345713  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     77.7356: real time     78.0273
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0957: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time     79.0883: real time     79.3836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6728388E-05  (-0.2323905E-04)
 number of electron      15.0000000 magnetization      -0.0004903
 augmentation part       -0.0003966 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.89805695
  -exchange      EXHF   =        33.26684965
  -V(xc)+E(xc)   XCENC  =       -83.54822056
  PAW double counting   =    100205.71846169  -100104.75790870
  entropy T*S    EENTRO =         0.00316903
  eigenvalues    EBANDS =       -35.27750210
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82712938 eV

  energy without entropy =      -13.83029841  energy(sigma->0) =      -13.82818572
  exchange ACFDT corr.  =        -0.00345880  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time     77.9489: real time     78.2440
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0954: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time     79.3013: real time     79.5999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1497097E-04  (-0.5836485E-05)
 number of electron      15.0000000 magnetization      -0.0004960
 augmentation part       -0.0003951 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.88491917
  -exchange      EXHF   =        33.26682045
  -V(xc)+E(xc)   XCENC  =       -83.54823338
  PAW double counting   =    100207.19858245  -100106.23802615
  entropy T*S    EENTRO =         0.00317057
  eigenvalues    EBANDS =       -35.29061622
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82714435 eV

  energy without entropy =      -13.83031492  energy(sigma->0) =      -13.82820121
  exchange ACFDT corr.  =        -0.00345889  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     78.0331: real time     78.3260
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0955: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     79.3866: real time     79.6831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7355807E-06  (-0.1022442E-04)
 number of electron      15.0000000 magnetization      -0.0005018
 augmentation part       -0.0003933 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.88727492
  -exchange      EXHF   =        33.26684572
  -V(xc)+E(xc)   XCENC  =       -83.54822595
  PAW double counting   =    100208.80599408  -100107.84544305
  entropy T*S    EENTRO =         0.00317210
  eigenvalues    EBANDS =       -35.28829018
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82714509 eV

  energy without entropy =      -13.83031719  energy(sigma->0) =      -13.82820246
  exchange ACFDT corr.  =        -0.00345749  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     77.9253: real time     78.2171
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.4237: real time     77.7156
    CHARGE:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time    156.7020: real time    157.2891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5218705E-05  (-0.1311541E-05)
 number of electron      15.0000000 magnetization      -0.0005076
 augmentation part       -0.0003917 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       404.08469439
  -Hartree energ DENC   =      -701.89656303
  -exchange      EXHF   =        33.26690482
  -V(xc)+E(xc)   XCENC  =       -83.54821135
  PAW double counting   =    100210.81823958  -100109.85769904
  entropy T*S    EENTRO =         0.00317319
  eigenvalues    EBANDS =       -35.27905256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82715031 eV

  energy without entropy =      -13.83032349  energy(sigma->0) =      -13.82820804
  exchange ACFDT corr.  =        -0.00345634  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0167


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8977       2 -69.7671       3 -69.8468       4 -69.7636       5 -69.9042
 
 
 
 E-fermi :   3.2601     XC(G=0):  -5.1219     alpha+bet : -8.9779

 Fermi energy:         3.2600579284

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9202      1.00000
      2      -9.9550      1.00000
      3      -8.6201      1.00000
      4      -6.7856      1.00000
      5      -4.3357      1.00000
      6      -1.5986      1.00000
      7       1.6319      1.00000
      8       4.6084     -0.00000
      9       5.4134     -0.00000
     10       7.9269     -0.00000
     11       7.9846     -0.00000
     12      11.8890      0.00000
     13      12.1820      0.00000
     14      16.0379      0.00000
     15      16.1508      0.00000
     16      16.2909      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4509      1.00000
      2      -9.4843      1.00000
      3      -8.1469      1.00000
      4      -6.3095      1.00000
      5      -3.8504      1.00000
      6      -1.1264      1.00000
      7       2.1095      1.00000
      8       5.0170     -0.00000
      9       5.8049     -0.00000
     10       8.2963     -0.00000
     11       8.3487     -0.00000
     12      11.3196      0.00000
     13      11.8637      0.00000
     14      12.2917      0.00000
     15      12.6856      0.00000
     16      13.1937      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4509      1.00000
      2      -9.4843      1.00000
      3      -8.1469      1.00000
      4      -6.3095      1.00000
      5      -3.8504      1.00000
      6      -1.1264      1.00000
      7       2.1095      1.00000
      8       5.0170     -0.00000
      9       5.8049     -0.00000
     10       8.2963     -0.00000
     11       8.3487     -0.00000
     12      11.3196      0.00000
     13      11.8637      0.00000
     14      12.2918      0.00000
     15      12.6857      0.00000
     16      13.1955      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4509      1.00000
      2      -9.4843      1.00000
      3      -8.1469      1.00000
      4      -6.3095      1.00000
      5      -3.8504      1.00000
      6      -1.1264      1.00000
      7       2.1095      1.00000
      8       5.0170     -0.00000
      9       5.8049     -0.00000
     10       8.2963     -0.00000
     11       8.3487     -0.00000
     12      11.3196      0.00000
     13      11.8637      0.00000
     14      12.2917      0.00000
     15      12.6854      0.00000
     16      13.1929      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0419      1.00000
      2      -8.0708      1.00000
      3      -6.7252      1.00000
      4      -4.8811      1.00000
      5      -2.4023      1.00000
      6       0.2768      1.00000
      7       3.4321     -0.00352
      8       5.6462     -0.00000
      9       6.5369     -0.00000
     10       6.9033     -0.00000
     11       7.0511     -0.00000
     12       8.0746     -0.00000
     13       9.3946      0.00000
     14       9.5694      0.00000
     15       9.7999      0.00000
     16      11.6023      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0419      1.00000
      2      -8.0708      1.00000
      3      -6.7252      1.00000
      4      -4.8811      1.00000
      5      -2.4023      1.00000
      6       0.2768      1.00000
      7       3.4321     -0.00352
      8       5.6462     -0.00000
      9       6.5369     -0.00000
     10       6.9033     -0.00000
     11       7.0511     -0.00000
     12       8.0746     -0.00000
     13       9.3946      0.00000
     14       9.5694      0.00000
     15       9.7999      0.00000
     16      11.5934      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0419      1.00000
      2      -8.0708      1.00000
      3      -6.7252      1.00000
      4      -4.8811      1.00000
      5      -2.4023      1.00000
      6       0.2768      1.00000
      7       3.4321     -0.00352
      8       5.6462     -0.00000
      9       6.5369     -0.00000
     10       6.9033     -0.00000
     11       7.0511     -0.00000
     12       8.0746     -0.00000
     13       9.3946      0.00000
     14       9.5694      0.00000
     15       9.7999      0.00000
     16      11.5887      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6854      1.00000
      2      -5.7073      1.00000
      3      -4.3501      1.00000
      4      -2.5137      1.00000
      5      -0.1408      1.00000
      6       0.8535      1.00000
      7       1.8702      1.00000
      8       2.8431      1.00600
      9       3.3917      0.05620
     10       5.0425     -0.00000
     11       5.8253     -0.00000
     12       7.3172     -0.00000
     13       8.3287     -0.00000
     14       8.9462      0.00000
     15       9.5759      0.00000
     16      10.6142      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6854      1.00000
      2      -5.7073      1.00000
      3      -4.3501      1.00000
      4      -2.5137      1.00000
      5      -0.1408      1.00000
      6       0.8535      1.00000
      7       1.8702      1.00000
      8       2.8431      1.00600
      9       3.3917      0.05620
     10       5.0425     -0.00000
     11       5.8253     -0.00000
     12       7.3172     -0.00000
     13       8.3287     -0.00000
     14       8.9462      0.00000
     15       9.5758      0.00000
     16      10.7305      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6854      1.00000
      2      -5.7073      1.00000
      3      -4.3501      1.00000
      4      -2.5137      1.00000
      5      -0.1408      1.00000
      6       0.8535      1.00000
      7       1.8702      1.00000
      8       2.8431      1.00600
      9       3.3917      0.05620
     10       5.0425     -0.00000
     11       5.8253     -0.00000
     12       7.3172     -0.00000
     13       8.3287     -0.00000
     14       8.9462      0.00000
     15       9.5758      0.00000
     16      10.5776      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3777      1.00000
      2      -3.3579      1.00000
      3      -2.4070      1.00000
      4      -2.3966      1.00000
      5      -1.2809      1.00000
      6      -0.8975      1.00000
      7       0.6178      1.00000
      8       1.3518      1.00000
      9       3.3819      0.07634
     10       3.5396     -0.03192
     11       5.6605     -0.00000
     12       6.0138     -0.00000
     13       8.4200     -0.00000
     14       8.8653      0.00000
     15      10.1980      0.00000
     16      10.5219      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3777      1.00000
      2      -3.3579      1.00000
      3      -2.4070      1.00000
      4      -2.3966      1.00000
      5      -1.2809      1.00000
      6      -0.8975      1.00000
      7       0.6178      1.00000
      8       1.3518      1.00000
      9       3.3819      0.07634
     10       3.5396     -0.03192
     11       5.6605     -0.00000
     12       6.0138     -0.00000
     13       8.4200     -0.00000
     14       8.8653      0.00000
     15      10.1905      0.00000
     16      10.5155      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3777      1.00000
      2      -3.3579      1.00000
      3      -2.4070      1.00000
      4      -2.3966      1.00000
      5      -1.2809      1.00000
      6      -0.8975      1.00000
      7       0.6178      1.00000
      8       1.3518      1.00000
      9       3.3819      0.07633
     10       3.5396     -0.03192
     11       5.6605     -0.00000
     12       6.0138     -0.00000
     13       8.4200     -0.00000
     14       8.8653      0.00000
     15      10.3880      0.00000
     16      10.5757      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5120      1.00000
      2      -8.5425      1.00000
      3      -7.1996      1.00000
      4      -5.3575      1.00000
      5      -2.8834      1.00000
      6      -0.1863      1.00000
      7       3.0247      1.03511
      8       5.7799     -0.00000
      9       6.5686     -0.00000
     10       8.5481     -0.00000
     11       8.6574     -0.00000
     12       9.3231      0.00000
     13       9.4811      0.00000
     14       9.7117      0.00000
     15       9.9209      0.00000
     16      10.6329      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5120      1.00000
      2      -8.5425      1.00000
      3      -7.1996      1.00000
      4      -5.3575      1.00000
      5      -2.8834      1.00000
      6      -0.1863      1.00000
      7       3.0247      1.03511
      8       5.7799     -0.00000
      9       6.5686     -0.00000
     10       8.5481     -0.00000
     11       8.6574     -0.00000
     12       9.3231      0.00000
     13       9.4810      0.00000
     14       9.7117      0.00000
     15       9.9210      0.00000
     16      10.6382      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5120      1.00000
      2      -8.5425      1.00000
      3      -7.1996      1.00000
      4      -5.3575      1.00000
      5      -2.8834      1.00000
      6      -0.1863      1.00000
      7       3.0247      1.03511
      8       5.7799     -0.00000
      9       6.5686     -0.00000
     10       8.5481     -0.00000
     11       8.6574     -0.00000
     12       9.3231      0.00000
     13       9.4810      0.00000
     14       9.7117      0.00000
     15       9.9210      0.00000
     16      10.6330      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6315      1.00000
      2      -6.6551      1.00000
      3      -5.3016      1.00000
      4      -3.4573      1.00000
      5      -0.9838      1.00000
      6       1.6082      1.00000
      7       3.5350     -0.03270
      8       4.5261     -0.00000
      9       5.1583     -0.00000
     10       5.9290     -0.00000
     11       6.9272     -0.00000
     12       7.4190     -0.00000
     13       7.8219     -0.00000
     14       8.1547     -0.00000
     15       8.2616     -0.00000
     16       9.2911      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6315      1.00000
      2      -6.6551      1.00000
      3      -5.3016      1.00000
      4      -3.4573      1.00000
      5      -0.9838      1.00000
      6       1.6082      1.00000
      7       3.5350     -0.03270
      8       4.5261     -0.00000
      9       5.1583     -0.00000
     10       5.9290     -0.00000
     11       6.9272     -0.00000
     12       7.4190     -0.00000
     13       7.8219     -0.00000
     14       8.1547     -0.00000
     15       8.2616     -0.00000
     16       9.2908      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6315      1.00000
      2      -6.6551      1.00000
      3      -5.3016      1.00000
      4      -3.4573      1.00000
      5      -0.9838      1.00000
      6       1.6082      1.00000
      7       3.5350     -0.03270
      8       4.5261     -0.00000
      9       5.1583     -0.00000
     10       5.9290     -0.00000
     11       6.9272     -0.00000
     12       7.4190     -0.00000
     13       7.8219     -0.00000
     14       8.1547     -0.00000
     15       8.2616     -0.00000
     16       9.2907      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6315      1.00000
      2      -6.6551      1.00000
      3      -5.3016      1.00000
      4      -3.4573      1.00000
      5      -0.9838      1.00000
      6       1.6082      1.00000
      7       3.5350     -0.03270
      8       4.5261     -0.00000
      9       5.1583     -0.00000
     10       5.9290     -0.00000
     11       6.9272     -0.00000
     12       7.4190     -0.00000
     13       7.8219     -0.00000
     14       8.1548     -0.00000
     15       8.2617     -0.00000
     16       9.9732      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6315      1.00000
      2      -6.6551      1.00000
      3      -5.3016      1.00000
      4      -3.4573      1.00000
      5      -0.9838      1.00000
      6       1.6082      1.00000
      7       3.5350     -0.03270
      8       4.5261     -0.00000
      9       5.1583     -0.00000
     10       5.9290     -0.00000
     11       6.9272     -0.00000
     12       7.4190     -0.00000
     13       7.8219     -0.00000
     14       8.1547     -0.00000
     15       8.2616     -0.00000
     16       9.2913      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6315      1.00000
      2      -6.6551      1.00000
      3      -5.3016      1.00000
      4      -3.4573      1.00000
      5      -0.9838      1.00000
      6       1.6082      1.00000
      7       3.5350     -0.03270
      8       4.5261     -0.00000
      9       5.1583     -0.00000
     10       5.9290     -0.00000
     11       6.9272     -0.00000
     12       7.4190     -0.00000
     13       7.8219     -0.00000
     14       8.1547     -0.00000
     15       8.2616     -0.00000
     16       9.2927      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7976      1.00000
      2      -3.8160      1.00000
      3      -2.4640      1.00000
      4      -1.0324      1.00000
      5      -0.7409      1.00000
      6      -0.0557      1.00000
      7       1.2963      1.00000
      8       2.2283      1.00000
      9       3.2862      0.39133
     10       4.4835     -0.00000
     11       5.4186     -0.00000
     12       6.2386     -0.00000
     13       7.1379     -0.00000
     14       7.7604     -0.00000
     15       8.1690     -0.00000
     16       8.5714     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7976      1.00000
      2      -3.8160      1.00000
      3      -2.4640      1.00000
      4      -1.0324      1.00000
      5      -0.7409      1.00000
      6      -0.0557      1.00000
      7       1.2963      1.00000
      8       2.2283      1.00000
      9       3.2862      0.39133
     10       4.4835     -0.00000
     11       5.4186     -0.00000
     12       6.2386     -0.00000
     13       7.1379     -0.00000
     14       7.7604     -0.00000
     15       8.1690     -0.00000
     16       8.5713     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7976      1.00000
      2      -3.8160      1.00000
      3      -2.4640      1.00000
      4      -1.0324      1.00000
      5      -0.7409      1.00000
      6      -0.0557      1.00000
      7       1.2963      1.00000
      8       2.2283      1.00000
      9       3.2862      0.39131
     10       4.4835     -0.00000
     11       5.4186     -0.00000
     12       6.2386     -0.00000
     13       7.1379     -0.00000
     14       7.7604     -0.00000
     15       8.1690     -0.00000
     16       8.5714     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7976      1.00000
      2      -3.8160      1.00000
      3      -2.4640      1.00000
      4      -1.0324      1.00000
      5      -0.7409      1.00000
      6      -0.0557      1.00000
      7       1.2963      1.00000
      8       2.2283      1.00000
      9       3.2862      0.39133
     10       4.4835     -0.00000
     11       5.4186     -0.00000
     12       6.2386     -0.00000
     13       7.1379     -0.00000
     14       7.7604     -0.00000
     15       8.1690     -0.00000
     16       8.5713     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7976      1.00000
      2      -3.8160      1.00000
      3      -2.4640      1.00000
      4      -1.0324      1.00000
      5      -0.7409      1.00000
      6      -0.0557      1.00000
      7       1.2963      1.00000
      8       2.2283      1.00000
      9       3.2862      0.39131
     10       4.4835     -0.00000
     11       5.4186     -0.00000
     12       6.2386     -0.00000
     13       7.1379     -0.00000
     14       7.7604     -0.00000
     15       8.1690     -0.00000
     16       8.5713     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7976      1.00000
      2      -3.8160      1.00000
      3      -2.4640      1.00000
      4      -1.0324      1.00000
      5      -0.7409      1.00000
      6      -0.0557      1.00000
      7       1.2963      1.00000
      8       2.2283      1.00000
      9       3.2862      0.39133
     10       4.4835     -0.00000
     11       5.4186     -0.00000
     12       6.2386     -0.00000
     13       7.1379     -0.00000
     14       7.7604     -0.00000
     15       8.1690     -0.00000
     16       8.5714     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2781      1.00000
      2      -4.2927      1.00000
      3      -2.9335      1.00000
      4      -1.1252      1.00000
      5       1.1325      1.00000
      6       2.0608      1.00000
      7       2.2346      1.00000
      8       2.9863      1.03280
      9       3.5028     -0.03544
     10       4.2483     -0.00000
     11       4.4863     -0.00000
     12       4.8458     -0.00000
     13       6.1794     -0.00000
     14       6.8253     -0.00000
     15       7.2544     -0.00000
     16       8.7035     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2781      1.00000
      2      -4.2927      1.00000
      3      -2.9335      1.00000
      4      -1.1252      1.00000
      5       1.1325      1.00000
      6       2.0608      1.00000
      7       2.2346      1.00000
      8       2.9863      1.03280
      9       3.5028     -0.03544
     10       4.2483     -0.00000
     11       4.4863     -0.00000
     12       4.8458     -0.00000
     13       6.1794     -0.00000
     14       6.8253     -0.00000
     15       7.2544     -0.00000
     16       8.7322      0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2781      1.00000
      2      -4.2927      1.00000
      3      -2.9335      1.00000
      4      -1.1252      1.00000
      5       1.1325      1.00000
      6       2.0608      1.00000
      7       2.2346      1.00000
      8       2.9863      1.03280
      9       3.5028     -0.03544
     10       4.2483     -0.00000
     11       4.4863     -0.00000
     12       4.8458     -0.00000
     13       6.1794     -0.00000
     14       6.8253     -0.00000
     15       7.2544     -0.00000
     16       8.6984     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9932      1.00000
      2      -1.9750      1.00000
      3      -1.0456      1.00000
      4      -0.9810      1.00000
      5       0.0904      1.00000
      6       0.4562      1.00000
      7       1.6745      1.00000
      8       1.8688      1.00000
      9       2.5140      1.00000
     10       2.5974      1.00001
     11       4.2115     -0.00000
     12       5.0578     -0.00000
     13       5.2711     -0.00000
     14       6.1176     -0.00000
     15       7.0445     -0.00000
     16       7.3451     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9932      1.00000
      2      -1.9750      1.00000
      3      -1.0456      1.00000
      4      -0.9810      1.00000
      5       0.0904      1.00000
      6       0.4562      1.00000
      7       1.6745      1.00000
      8       1.8688      1.00000
      9       2.5140      1.00000
     10       2.5974      1.00001
     11       4.2115     -0.00000
     12       5.0578     -0.00000
     13       5.2711     -0.00000
     14       6.1176     -0.00000
     15       7.0445     -0.00000
     16       7.3452     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9932      1.00000
      2      -1.9750      1.00000
      3      -1.0456      1.00000
      4      -0.9810      1.00000
      5       0.0904      1.00000
      6       0.4562      1.00000
      7       1.6745      1.00000
      8       1.8688      1.00000
      9       2.5140      1.00000
     10       2.5974      1.00001
     11       4.2115     -0.00000
     12       5.0578     -0.00000
     13       5.2711     -0.00000
     14       6.1176     -0.00000
     15       7.0445     -0.00000
     16       7.3451     -0.00000
 Fermi energy:         3.2600579284

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9204      1.00000
      2      -9.9551      1.00000
      3      -8.6203      1.00000
      4      -6.7859      1.00000
      5      -4.3359      1.00000
      6      -1.5988      1.00000
      7       1.6318      1.00000
      8       4.6083     -0.00000
      9       5.4134     -0.00000
     10       7.9268     -0.00000
     11       7.9845     -0.00000
     12      11.8890      0.00000
     13      12.1819      0.00000
     14      16.0383      0.00000
     15      16.2574      0.00000
     16      16.4950      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4511      1.00000
      2      -9.4845      1.00000
      3      -8.1471      1.00000
      4      -6.3099      1.00000
      5      -3.8505      1.00000
      6      -1.1266      1.00000
      7       2.1093      1.00000
      8       5.0169     -0.00000
      9       5.8048     -0.00000
     10       8.2963     -0.00000
     11       8.3486     -0.00000
     12      11.3195      0.00000
     13      11.8637      0.00000
     14      12.2916      0.00000
     15      12.6857      0.00000
     16      13.2091      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4511      1.00000
      2      -9.4845      1.00000
      3      -8.1471      1.00000
      4      -6.3099      1.00000
      5      -3.8505      1.00000
      6      -1.1266      1.00000
      7       2.1093      1.00000
      8       5.0169     -0.00000
      9       5.8048     -0.00000
     10       8.2963     -0.00000
     11       8.3486     -0.00000
     12      11.3195      0.00000
     13      11.8636      0.00000
     14      12.2917      0.00000
     15      12.6859      0.00000
     16      13.2021      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4511      1.00000
      2      -9.4845      1.00000
      3      -8.1471      1.00000
      4      -6.3099      1.00000
      5      -3.8505      1.00000
      6      -1.1266      1.00000
      7       2.1093      1.00000
      8       5.0169     -0.00000
      9       5.8048     -0.00000
     10       8.2963     -0.00000
     11       8.3486     -0.00000
     12      11.3195      0.00000
     13      11.8636      0.00000
     14      12.2916      0.00000
     15      12.6853      0.00000
     16      13.1913      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0421      1.00000
      2      -8.0710      1.00000
      3      -6.7254      1.00000
      4      -4.8815      1.00000
      5      -2.4025      1.00000
      6       0.2766      1.00000
      7       3.4319     -0.00337
      8       5.6461     -0.00000
      9       6.5367     -0.00000
     10       6.9032     -0.00000
     11       7.0511     -0.00000
     12       8.0744     -0.00000
     13       9.3945      0.00000
     14       9.5692      0.00000
     15       9.7997      0.00000
     16      11.6010      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0421      1.00000
      2      -8.0710      1.00000
      3      -6.7254      1.00000
      4      -4.8815      1.00000
      5      -2.4025      1.00000
      6       0.2766      1.00000
      7       3.4319     -0.00338
      8       5.6461     -0.00000
      9       6.5367     -0.00000
     10       6.9032     -0.00000
     11       7.0511     -0.00000
     12       8.0744     -0.00000
     13       9.3945      0.00000
     14       9.5692      0.00000
     15       9.7997      0.00000
     16      11.5880      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0421      1.00000
      2      -8.0710      1.00000
      3      -6.7254      1.00000
      4      -4.8815      1.00000
      5      -2.4025      1.00000
      6       0.2766      1.00000
      7       3.4319     -0.00338
      8       5.6461     -0.00000
      9       6.5367     -0.00000
     10       6.9032     -0.00000
     11       7.0511     -0.00000
     12       8.0744     -0.00000
     13       9.3945      0.00000
     14       9.5693      0.00000
     15       9.7997      0.00000
     16      11.6917      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6856      1.00000
      2      -5.7075      1.00000
      3      -4.3504      1.00000
      4      -2.5142      1.00000
      5      -0.1410      1.00000
      6       0.8534      1.00000
      7       1.8700      1.00000
      8       2.8429      1.00598
      9       3.3913      0.05679
     10       5.0420     -0.00000
     11       5.8251     -0.00000
     12       7.3169     -0.00000
     13       8.3286     -0.00000
     14       8.9462      0.00000
     15       9.5757      0.00000
     16      10.5837      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6856      1.00000
      2      -5.7075      1.00000
      3      -4.3504      1.00000
      4      -2.5142      1.00000
      5      -0.1410      1.00000
      6       0.8534      1.00000
      7       1.8700      1.00000
      8       2.8429      1.00598
      9       3.3913      0.05679
     10       5.0420     -0.00000
     11       5.8251     -0.00000
     12       7.3169     -0.00000
     13       8.3286     -0.00000
     14       8.9462      0.00000
     15       9.5757      0.00000
     16      10.7767      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6856      1.00000
      2      -5.7075      1.00000
      3      -4.3504      1.00000
      4      -2.5142      1.00000
      5      -0.1410      1.00000
      6       0.8534      1.00000
      7       1.8700      1.00000
      8       2.8429      1.00598
      9       3.3913      0.05679
     10       5.0420     -0.00000
     11       5.8251     -0.00000
     12       7.3169     -0.00000
     13       8.3286     -0.00000
     14       8.9462      0.00000
     15       9.5756      0.00000
     16      10.5793      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3779      1.00000
      2      -3.3581      1.00000
      3      -2.4072      1.00000
      4      -2.3968      1.00000
      5      -1.2811      1.00000
      6      -0.8978      1.00000
      7       0.6174      1.00000
      8       1.3511      1.00000
      9       3.3815      0.07718
     10       3.5394     -0.03195
     11       5.6603     -0.00000
     12       6.0137     -0.00000
     13       8.4198     -0.00000
     14       8.8652      0.00000
     15      10.2808      0.00000
     16      10.5211      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3779      1.00000
      2      -3.3581      1.00000
      3      -2.4072      1.00000
      4      -2.3968      1.00000
      5      -1.2811      1.00000
      6      -0.8978      1.00000
      7       0.6174      1.00000
      8       1.3511      1.00000
      9       3.3815      0.07718
     10       3.5394     -0.03195
     11       5.6603     -0.00000
     12       6.0137     -0.00000
     13       8.4198     -0.00000
     14       8.8652      0.00000
     15      10.2012      0.00000
     16      10.5179      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3779      1.00000
      2      -3.3581      1.00000
      3      -2.4072      1.00000
      4      -2.3968      1.00000
      5      -1.2811      1.00000
      6      -0.8978      1.00000
      7       0.6174      1.00000
      8       1.3511      1.00000
      9       3.3815      0.07718
     10       3.5394     -0.03195
     11       5.6603     -0.00000
     12       6.0137     -0.00000
     13       8.4198     -0.00000
     14       8.8652      0.00000
     15      10.4885      0.00000
     16      10.7568      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -8.5426      1.00000
      3      -7.1998      1.00000
      4      -5.3578      1.00000
      5      -2.8836      1.00000
      6      -0.1864      1.00000
      7       3.0246      1.03512
      8       5.7797     -0.00000
      9       6.5685     -0.00000
     10       8.5479     -0.00000
     11       8.6574     -0.00000
     12       9.3229      0.00000
     13       9.4809      0.00000
     14       9.7115      0.00000
     15       9.9208      0.00000
     16      10.6330      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -8.5426      1.00000
      3      -7.1998      1.00000
      4      -5.3578      1.00000
      5      -2.8836      1.00000
      6      -0.1864      1.00000
      7       3.0246      1.03512
      8       5.7797     -0.00000
      9       6.5685     -0.00000
     10       8.5479     -0.00000
     11       8.6574     -0.00000
     12       9.3229      0.00000
     13       9.4808      0.00000
     14       9.7115      0.00000
     15       9.9213      0.00000
     16      10.6808      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.5122      1.00000
      2      -8.5426      1.00000
      3      -7.1998      1.00000
      4      -5.3578      1.00000
      5      -2.8836      1.00000
      6      -0.1864      1.00000
      7       3.0246      1.03512
      8       5.7797     -0.00000
      9       6.5685     -0.00000
     10       8.5479     -0.00000
     11       8.6574     -0.00000
     12       9.3229      0.00000
     13       9.4808      0.00000
     14       9.7116      0.00000
     15       9.9208      0.00000
     16      10.6419      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6317      1.00000
      2      -6.6553      1.00000
      3      -5.3019      1.00000
      4      -3.4577      1.00000
      5      -0.9840      1.00000
      6       1.6080      1.00000
      7       3.5349     -0.03272
      8       4.5260     -0.00000
      9       5.1581     -0.00000
     10       5.9288     -0.00000
     11       6.9271     -0.00000
     12       7.4186     -0.00000
     13       7.8218     -0.00000
     14       8.1546     -0.00000
     15       8.2615     -0.00000
     16       9.4135      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6317      1.00000
      2      -6.6553      1.00000
      3      -5.3019      1.00000
      4      -3.4577      1.00000
      5      -0.9840      1.00000
      6       1.6080      1.00000
      7       3.5349     -0.03272
      8       4.5260     -0.00000
      9       5.1581     -0.00000
     10       5.9288     -0.00000
     11       6.9271     -0.00000
     12       7.4186     -0.00000
     13       7.8218     -0.00000
     14       8.1546     -0.00000
     15       8.2615     -0.00000
     16       9.2913      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6317      1.00000
      2      -6.6553      1.00000
      3      -5.3019      1.00000
      4      -3.4577      1.00000
      5      -0.9840      1.00000
      6       1.6080      1.00000
      7       3.5349     -0.03272
      8       4.5260     -0.00000
      9       5.1581     -0.00000
     10       5.9288     -0.00000
     11       6.9271     -0.00000
     12       7.4186     -0.00000
     13       7.8218     -0.00000
     14       8.1546     -0.00000
     15       8.2616     -0.00000
     16       9.5726      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6317      1.00000
      2      -6.6553      1.00000
      3      -5.3019      1.00000
      4      -3.4577      1.00000
      5      -0.9840      1.00000
      6       1.6080      1.00000
      7       3.5349     -0.03272
      8       4.5260     -0.00000
      9       5.1581     -0.00000
     10       5.9288     -0.00000
     11       6.9271     -0.00000
     12       7.4186     -0.00000
     13       7.8218     -0.00000
     14       8.1546     -0.00000
     15       8.2615     -0.00000
     16       9.2939      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6317      1.00000
      2      -6.6553      1.00000
      3      -5.3019      1.00000
      4      -3.4577      1.00000
      5      -0.9840      1.00000
      6       1.6080      1.00000
      7       3.5349     -0.03272
      8       4.5260     -0.00000
      9       5.1581     -0.00000
     10       5.9288     -0.00000
     11       6.9271     -0.00000
     12       7.4186     -0.00000
     13       7.8218     -0.00000
     14       8.1546     -0.00000
     15       8.2615     -0.00000
     16       9.2923      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6317      1.00000
      2      -6.6553      1.00000
      3      -5.3019      1.00000
      4      -3.4577      1.00000
      5      -0.9840      1.00000
      6       1.6080      1.00000
      7       3.5349     -0.03272
      8       4.5260     -0.00000
      9       5.1581     -0.00000
     10       5.9288     -0.00000
     11       6.9271     -0.00000
     12       7.4186     -0.00000
     13       7.8219     -0.00000
     14       8.1546     -0.00000
     15       8.2618     -0.00000
     16       9.7025      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7979      1.00000
      2      -3.8162      1.00000
      3      -2.4643      1.00000
      4      -1.0326      1.00000
      5      -0.7414      1.00000
      6      -0.0559      1.00000
      7       1.2961      1.00000
      8       2.2280      1.00000
      9       3.2856      0.39350
     10       4.4833     -0.00000
     11       5.4183     -0.00000
     12       6.2385     -0.00000
     13       7.1378     -0.00000
     14       7.7603     -0.00000
     15       8.1688     -0.00000
     16       8.5714     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7979      1.00000
      2      -3.8162      1.00000
      3      -2.4643      1.00000
      4      -1.0326      1.00000
      5      -0.7414      1.00000
      6      -0.0559      1.00000
      7       1.2961      1.00000
      8       2.2280      1.00000
      9       3.2856      0.39350
     10       4.4833     -0.00000
     11       5.4183     -0.00000
     12       6.2385     -0.00000
     13       7.1378     -0.00000
     14       7.7603     -0.00000
     15       8.1688     -0.00000
     16       8.5712     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7979      1.00000
      2      -3.8162      1.00000
      3      -2.4643      1.00000
      4      -1.0326      1.00000
      5      -0.7414      1.00000
      6      -0.0559      1.00000
      7       1.2961      1.00000
      8       2.2280      1.00000
      9       3.2856      0.39350
     10       4.4833     -0.00000
     11       5.4183     -0.00000
     12       6.2385     -0.00000
     13       7.1378     -0.00000
     14       7.7603     -0.00000
     15       8.1688     -0.00000
     16       8.5711     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7979      1.00000
      2      -3.8162      1.00000
      3      -2.4643      1.00000
      4      -1.0326      1.00000
      5      -0.7414      1.00000
      6      -0.0559      1.00000
      7       1.2961      1.00000
      8       2.2280      1.00000
      9       3.2856      0.39349
     10       4.4833     -0.00000
     11       5.4183     -0.00000
     12       6.2385     -0.00000
     13       7.1378     -0.00000
     14       7.7603     -0.00000
     15       8.1688     -0.00000
     16       8.5712     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7979      1.00000
      2      -3.8162      1.00000
      3      -2.4643      1.00000
      4      -1.0326      1.00000
      5      -0.7414      1.00000
      6      -0.0559      1.00000
      7       1.2961      1.00000
      8       2.2280      1.00000
      9       3.2856      0.39350
     10       4.4833     -0.00000
     11       5.4183     -0.00000
     12       6.2385     -0.00000
     13       7.1378     -0.00000
     14       7.7603     -0.00000
     15       8.1688     -0.00000
     16       8.5712     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7979      1.00000
      2      -3.8162      1.00000
      3      -2.4643      1.00000
      4      -1.0326      1.00000
      5      -0.7414      1.00000
      6      -0.0559      1.00000
      7       1.2961      1.00000
      8       2.2280      1.00000
      9       3.2856      0.39350
     10       4.4833     -0.00000
     11       5.4183     -0.00000
     12       6.2385     -0.00000
     13       7.1378     -0.00000
     14       7.7603     -0.00000
     15       8.1688     -0.00000
     16       8.5711     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2783      1.00000
      2      -4.2929      1.00000
      3      -2.9337      1.00000
      4      -1.1256      1.00000
      5       1.1323      1.00000
      6       2.0607      1.00000
      7       2.2344      1.00000
      8       2.9862      1.03278
      9       3.5026     -0.03543
     10       4.2482     -0.00000
     11       4.4860     -0.00000
     12       4.8455     -0.00000
     13       6.1790     -0.00000
     14       6.8249     -0.00000
     15       7.2543     -0.00000
     16       8.6933     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2783      1.00000
      2      -4.2929      1.00000
      3      -2.9337      1.00000
      4      -1.1256      1.00000
      5       1.1323      1.00000
      6       2.0607      1.00000
      7       2.2344      1.00000
      8       2.9862      1.03278
      9       3.5026     -0.03543
     10       4.2482     -0.00000
     11       4.4860     -0.00000
     12       4.8455     -0.00000
     13       6.1790     -0.00000
     14       6.8249     -0.00000
     15       7.2543     -0.00000
     16       8.6872     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2783      1.00000
      2      -4.2929      1.00000
      3      -2.9337      1.00000
      4      -1.1256      1.00000
      5       1.1323      1.00000
      6       2.0607      1.00000
      7       2.2344      1.00000
      8       2.9862      1.03278
      9       3.5026     -0.03543
     10       4.2482     -0.00000
     11       4.4860     -0.00000
     12       4.8455     -0.00000
     13       6.1790     -0.00000
     14       6.8249     -0.00000
     15       7.2543     -0.00000
     16       8.6836     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9934      1.00000
      2      -1.9753      1.00000
      3      -1.0458      1.00000
      4      -0.9812      1.00000
      5       0.0902      1.00000
      6       0.4560      1.00000
      7       1.6743      1.00000
      8       1.8684      1.00000
      9       2.5135      1.00000
     10       2.5972      1.00001
     11       4.2112     -0.00000
     12       5.0575     -0.00000
     13       5.2709     -0.00000
     14       6.1172     -0.00000
     15       7.0443     -0.00000
     16       7.3450     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9934      1.00000
      2      -1.9753      1.00000
      3      -1.0458      1.00000
      4      -0.9812      1.00000
      5       0.0902      1.00000
      6       0.4560      1.00000
      7       1.6743      1.00000
      8       1.8684      1.00000
      9       2.5135      1.00000
     10       2.5972      1.00001
     11       4.2112     -0.00000
     12       5.0575     -0.00000
     13       5.2709     -0.00000
     14       6.1172     -0.00000
     15       7.0443     -0.00000
     16       7.3449     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9934      1.00000
      2      -1.9753      1.00000
      3      -1.0458      1.00000
      4      -0.9812      1.00000
      5       0.0902      1.00000
      6       0.4560      1.00000
      7       1.6743      1.00000
      8       1.8684      1.00000
      9       2.5135      1.00000
     10       2.5972      1.00001
     11       4.2112     -0.00000
     12       5.0575     -0.00000
     13       5.2709     -0.00000
     14       6.1172     -0.00000
     15       7.0443     -0.00000
     16       7.3449     -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  -0.005   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   1.880   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  15.758   0.000   0.000
 -0.005  -0.009   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  15.758
 pseudopotential strength for first ion, spin component:           2
  8.066  13.768  -0.000  -0.002   0.000  -0.000  -0.005   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   1.880   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  15.758   0.000   0.000
 -0.005  -0.009   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  15.758
 total augmentation occupancy for first ion, spin component:           1
115.599 -61.744   0.000  -0.191   0.000  -0.000  -0.005  -0.000
-61.744  32.980  -0.000   0.093  -0.000   0.000   0.004   0.000
  0.000  -0.000   2.071  -0.000   0.000  -0.321   0.000  -0.000
 -0.191   0.093  -0.000   1.722  -0.000   0.000  -0.264   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
 -0.005   0.004   0.000  -0.264   0.000  -0.000   0.040  -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
 -0.005   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     55.3505: real time     55.5533
    FORNL :  cpu time      0.2261: real time      0.2278
    FORCOR:  cpu time      1.2545: real time      1.2575
    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 0.581E-05 0.182E+03   0.431E-13 0.246E-13 -.181E+03   -.136E-05 -.540E-05 -.104E+01
   0.366E-05 -.424E-05 0.927E+02   0.641E-14 0.781E-14 -.923E+02   -.283E-05 0.471E-05 -.428E+00
   0.473E-07 0.738E-06 -.508E+00   -.147E-12 -.861E-13 0.520E+00   0.366E-06 -.603E-06 0.192E-01
   -.565E-05 0.150E-06 -.936E+02   0.138E-12 0.791E-13 0.930E+02   0.726E-05 0.190E-05 0.569E+00
   0.479E-05 0.733E-06 -.181E+03   -.359E-13 -.219E-13 0.180E+03   -.467E-05 -.126E-05 0.884E+00
 -----------------------------------------------------------------------------------------------
   0.496E-05 0.385E-05 0.185E-01   0.439E-14 0.346E-14 0.568E-13   -.124E-05 -.654E-06 0.130E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.116634
      0.00000      0.00000      2.36023         0.000000     -0.000000      0.014337
      1.42873      0.82488      4.66596        -0.000000     -0.000001      0.026714
      2.85746      1.64976      6.97612         0.000001      0.000002      0.039113
      0.00000      0.00000      9.37201        -0.000001     -0.000001      0.036469
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000003      0.020603


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82715031 eV

  energy  without entropy=      -13.83032349  energy(sigma->0) =      -13.82820804
 
 d Force =-0.4164126E-03[-0.426E-03,-0.406E-03]  d Energy =-0.4004171E-03-0.160E-04
 d Force =-0.8898977E+00[-0.890E+00,-0.890E+00]  d Ewald  =-0.8898977E+00 0.511E-08


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


    POTLOK:  cpu time      1.2530: real time      1.2560


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.182E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.0827
 eigenvalue spectrum of G is  9.0827


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


    WAVPRE:  cpu time      0.0039: real time      0.0632
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0282: real time      0.0283
    POTLOK:  cpu time      1.2524: real time      1.2553
    EDDIAG:  cpu time     77.5352: real time     77.8272
    CHARGE:  cpu time      0.0967: real time      0.0972
 writing wavefunctions
     LOOP+:  cpu time   1166.6077: real time   1171.1823


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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7987: real time      0.8002
    TRIAL :  cpu time     77.5827: real time     77.8717
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     78.9397: real time     79.2994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1600208E-01  (-0.1087348E-01)
 number of electron      15.0000000 magnetization      -0.0005457
 augmentation part       -0.0007782 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -698.74976418
  -exchange      EXHF   =        33.25351897
  -V(xc)+E(xc)   XCENC  =       -83.55234109
  PAW double counting   =     99724.92770162   -99623.96534783
  entropy T*S    EENTRO =         0.00252003
  eigenvalues    EBANDS =       -34.11346508
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81114301 eV

  energy without entropy =      -13.81366304  energy(sigma->0) =      -13.81198302
  exchange ACFDT corr.  =        -0.00397249  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     77.5030: real time     77.7933
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0966: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time     78.8573: real time     79.1511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5666365E-02  (-0.7466025E-02)
 number of electron      15.0000000 magnetization      -0.0005511
 augmentation part       -0.0007560 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.86027950
  -exchange      EXHF   =        33.24871804
  -V(xc)+E(xc)   XCENC  =       -83.55403890
  PAW double counting   =     99684.18757336   -99583.22512028
  entropy T*S    EENTRO =         0.00245419
  eigenvalues    EBANDS =       -35.00208141
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81680938 eV

  energy without entropy =      -13.81926357  energy(sigma->0) =      -13.81762744
  exchange ACFDT corr.  =        -0.00422440  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     77.8833: real time     78.1737
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0961: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time     79.2376: real time     79.5315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5786331E-02  (-0.4380767E-02)
 number of electron      15.0000000 magnetization      -0.0005575
 augmentation part       -0.0007371 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.35553478
  -exchange      EXHF   =        33.24474148
  -V(xc)+E(xc)   XCENC  =       -83.55545606
  PAW double counting   =     99654.90338701   -99553.94098051
  entropy T*S    EENTRO =         0.00248021
  eigenvalues    EBANDS =       -35.50710633
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82259571 eV

  energy without entropy =      -13.82507592  energy(sigma->0) =      -13.82342245
  exchange ACFDT corr.  =        -0.00415716  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     77.8167: real time     78.1065
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0961: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time     79.1707: real time     79.4639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2902511E-02  (-0.2850580E-02)
 number of electron      15.0000000 magnetization      -0.0005642
 augmentation part       -0.0007262 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.48597783
  -exchange      EXHF   =        33.24347289
  -V(xc)+E(xc)   XCENC  =       -83.55591809
  PAW double counting   =     99653.79294053   -99552.83065431
  entropy T*S    EENTRO =         0.00250584
  eigenvalues    EBANDS =       -35.37774090
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82549822 eV

  energy without entropy =      -13.82800406  energy(sigma->0) =      -13.82633350
  exchange ACFDT corr.  =        -0.00412456  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7979: real time      0.7995
    TRIAL :  cpu time     77.8667: real time     78.1579
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0968: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time     79.2203: real time     79.5149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1850953E-02  (-0.8899434E-03)
 number of electron      15.0000000 magnetization      -0.0005711
 augmentation part       -0.0007153 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.74195998
  -exchange      EXHF   =        33.24376345
  -V(xc)+E(xc)   XCENC  =       -83.55583920
  PAW double counting   =     99674.75291640   -99573.79082316
  entropy T*S    EENTRO =         0.00249278
  eigenvalues    EBANDS =       -35.12381180
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82734917 eV

  energy without entropy =      -13.82984195  energy(sigma->0) =      -13.82818010
  exchange ACFDT corr.  =        -0.00409411  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.8016: real time      0.8032
    TRIAL :  cpu time     78.1235: real time     78.4183
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0978: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time     79.4819: real time     79.7803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6407625E-03  (-0.6654014E-03)
 number of electron      15.0000000 magnetization      -0.0005780
 augmentation part       -0.0006990 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.78004449
  -exchange      EXHF   =        33.24419401
  -V(xc)+E(xc)   XCENC  =       -83.55571471
  PAW double counting   =     99713.57254775   -99612.61062305
  entropy T*S    EENTRO =         0.00246318
  eigenvalues    EBANDS =       -35.08674151
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82798993 eV

  energy without entropy =      -13.83045311  energy(sigma->0) =      -13.82881099
  exchange ACFDT corr.  =        -0.00410272  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4579
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time     77.8793: real time     78.1754
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0971: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time     79.2343: real time     79.5338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3858259E-03  (-0.2631154E-03)
 number of electron      15.0000000 magnetization      -0.0005848
 augmentation part       -0.0006787 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.69394594
  -exchange      EXHF   =        33.24441176
  -V(xc)+E(xc)   XCENC  =       -83.55565299
  PAW double counting   =     99763.58638918   -99662.62455475
  entropy T*S    EENTRO =         0.00244535
  eigenvalues    EBANDS =       -35.17338547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82837576 eV

  energy without entropy =      -13.83082111  energy(sigma->0) =      -13.82919088
  exchange ACFDT corr.  =        -0.00412847  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4563: real time      0.4577
    SETDIJ:  cpu time      0.8015: real time      0.8031
    TRIAL :  cpu time     78.0534: real time     78.3490
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0972: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time     79.4100: real time     79.7092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2130624E-03  (-0.1952013E-03)
 number of electron      15.0000000 magnetization      -0.0005915
 augmentation part       -0.0006569 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.66991189
  -exchange      EXHF   =        33.24460513
  -V(xc)+E(xc)   XCENC  =       -83.55558305
  PAW double counting   =     99816.02419692   -99715.06242360
  entropy T*S    EENTRO =         0.00244271
  eigenvalues    EBANDS =       -35.19781697
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82858882 eV

  energy without entropy =      -13.83103154  energy(sigma->0) =      -13.82940306
  exchange ACFDT corr.  =        -0.00414364  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     78.1082: real time     78.4027
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.4624: real time     79.7605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331978E-03  (-0.1291588E-03)
 number of electron      15.0000000 magnetization      -0.0005983
 augmentation part       -0.0006357 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.72052884
  -exchange      EXHF   =        33.24476045
  -V(xc)+E(xc)   XCENC  =       -83.55552234
  PAW double counting   =     99865.74073473   -99764.77888406
  entropy T*S    EENTRO =         0.00244097
  eigenvalues    EBANDS =       -35.14762395
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82872202 eV

  energy without entropy =      -13.83116299  energy(sigma->0) =      -13.82953568
  exchange ACFDT corr.  =        -0.00414426  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     78.1599: real time     78.4551
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0974: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time     79.5146: real time     79.8133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9796333E-04  (-0.5963660E-04)
 number of electron      15.0000000 magnetization      -0.0006051
 augmentation part       -0.0006168 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.75477787
  -exchange      EXHF   =        33.24474207
  -V(xc)+E(xc)   XCENC  =       -83.55552479
  PAW double counting   =     99910.72118827   -99809.75932410
  entropy T*S    EENTRO =         0.00243167
  eigenvalues    EBANDS =       -35.11346382
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82881998 eV

  energy without entropy =      -13.83125165  energy(sigma->0) =      -13.82963054
  exchange ACFDT corr.  =        -0.00414403  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4601
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time     78.1180: real time     78.4114
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0973: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     79.4742: real time     79.7711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4504647E-04  (-0.3925283E-04)
 number of electron      15.0000000 magnetization      -0.0006119
 augmentation part       -0.0006011 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.73637075
  -exchange      EXHF   =        33.24457528
  -V(xc)+E(xc)   XCENC  =       -83.55558144
  PAW double counting   =     99949.50027662   -99848.53837967
  entropy T*S    EENTRO =         0.00242003
  eigenvalues    EBANDS =       -35.13171603
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82886503 eV

  energy without entropy =      -13.83128506  energy(sigma->0) =      -13.82967171
  exchange ACFDT corr.  =        -0.00415153  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     78.1905: real time     78.4847
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0977: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     79.5457: real time     79.8434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2655680E-04  (-0.1363140E-04)
 number of electron      15.0000000 magnetization      -0.0006188
 augmentation part       -0.0005879 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.70416993
  -exchange      EXHF   =        33.24441608
  -V(xc)+E(xc)   XCENC  =       -83.55563789
  PAW double counting   =     99982.14567757   -99881.18380934
  entropy T*S    EENTRO =         0.00241297
  eigenvalues    EBANDS =       -35.16368739
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82889159 eV

  energy without entropy =      -13.83130456  energy(sigma->0) =      -13.82969591
  exchange ACFDT corr.  =        -0.00416163  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.8009: real time      0.8025
    TRIAL :  cpu time     78.2577: real time     78.5528
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0976: real time      0.0981
    --------------------------------------------
      LOOP:  cpu time     79.6150: real time     79.9136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055750E-04  (-0.8394985E-05)
 number of electron      15.0000000 magnetization      -0.0006259
 augmentation part       -0.0005767 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.69609266
  -exchange      EXHF   =        33.24436801
  -V(xc)+E(xc)   XCENC  =       -83.55565637
  PAW double counting   =    100010.21753149   -99909.25566158
  entropy T*S    EENTRO =         0.00241003
  eigenvalues    EBANDS =       -35.17170328
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82890214 eV

  energy without entropy =      -13.83131218  energy(sigma->0) =      -13.82970549
  exchange ACFDT corr.  =        -0.00416734  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4613
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time     78.0689: real time     78.3605
    CORREC:  cpu time      0.0013: real time      0.0013
    EDDIAG:  cpu time     77.7286: real time     78.0187
    CHARGE:  cpu time      0.0969: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time    157.1546: real time    157.7398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5333509E-05  (-0.3930883E-05)
 number of electron      15.0000000 magnetization      -0.0006329
 augmentation part       -0.0005669 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.80451504
  -Hartree energ DENC   =      -697.70858480
  -exchange      EXHF   =        33.24442764
  -V(xc)+E(xc)   XCENC  =       -83.55564682
  PAW double counting   =    100034.74232141   -99933.78047038
  entropy T*S    EENTRO =         0.00240736
  eigenvalues    EBANDS =       -35.15923568
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82890748 eV

  energy without entropy =      -13.83131484  energy(sigma->0) =      -13.82970993
  exchange ACFDT corr.  =        -0.00416916  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0312


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8937       2 -69.7609       3 -69.8462       4 -69.7670       5 -69.9090
 
 
 
 E-fermi :   3.2631     XC(G=0):  -5.1250     alpha+bet : -8.9779

 Fermi energy:         3.2630727000

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8980      1.00000
      2      -9.9442      1.00000
      3      -8.6137      1.00000
      4      -6.7809      1.00000
      5      -4.3466      1.00000
      6      -1.6003      1.00000
      7       1.6130      1.00000
      8       4.5951     -0.00000
      9       5.4067     -0.00000
     10       7.9240     -0.00000
     11       7.9738     -0.00000
     12      11.8852      0.00000
     13      12.1746      0.00000
     14      16.0581      0.00000
     15      16.1301      0.00000
     16      16.2275      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4287      1.00000
      2      -9.4735      1.00000
      3      -8.1404      1.00000
      4      -6.3047      1.00000
      5      -3.8612      1.00000
      6      -1.1281      1.00000
      7       2.0906      1.00000
      8       5.0039     -0.00000
      9       5.7981     -0.00000
     10       8.2934     -0.00000
     11       8.3389     -0.00000
     12      11.3398      0.00000
     13      11.8695      0.00000
     14      12.2879      0.00000
     15      12.6825      0.00000
     16      13.1979      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4287      1.00000
      2      -9.4735      1.00000
      3      -8.1404      1.00000
      4      -6.3047      1.00000
      5      -3.8612      1.00000
      6      -1.1281      1.00000
      7       2.0906      1.00000
      8       5.0039     -0.00000
      9       5.7981     -0.00000
     10       8.2934     -0.00000
     11       8.3389     -0.00000
     12      11.3398      0.00000
     13      11.8695      0.00000
     14      12.2879      0.00000
     15      12.6826      0.00000
     16      13.1991      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4287      1.00000
      2      -9.4735      1.00000
      3      -8.1404      1.00000
      4      -6.3047      1.00000
      5      -3.8612      1.00000
      6      -1.1281      1.00000
      7       2.0906      1.00000
      8       5.0039     -0.00000
      9       5.7981     -0.00000
     10       8.2934     -0.00000
     11       8.3389     -0.00000
     12      11.3398      0.00000
     13      11.8695      0.00000
     14      12.2879      0.00000
     15      12.6824      0.00000
     16      13.1974      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0195      1.00000
      2      -8.0599      1.00000
      3      -6.7185      1.00000
      4      -4.8759      1.00000
      5      -2.4131      1.00000
      6       0.2754      1.00000
      7       3.4159      0.01819
      8       5.6543     -0.00000
      9       6.5359     -0.00000
     10       6.9111     -0.00000
     11       7.0460     -0.00000
     12       8.0809     -0.00000
     13       9.3932      0.00000
     14       9.5672      0.00000
     15       9.7962      0.00000
     16      11.5959      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0195      1.00000
      2      -8.0599      1.00000
      3      -6.7185      1.00000
      4      -4.8759      1.00000
      5      -2.4131      1.00000
      6       0.2754      1.00000
      7       3.4159      0.01819
      8       5.6543     -0.00000
      9       6.5359     -0.00000
     10       6.9111     -0.00000
     11       7.0460     -0.00000
     12       8.0809     -0.00000
     13       9.3932      0.00000
     14       9.5672      0.00000
     15       9.7962      0.00000
     16      11.5869      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0195      1.00000
      2      -8.0599      1.00000
      3      -6.7185      1.00000
      4      -4.8759      1.00000
      5      -2.4131      1.00000
      6       0.2754      1.00000
      7       3.4159      0.01819
      8       5.6543     -0.00000
      9       6.5359     -0.00000
     10       6.9111     -0.00000
     11       7.0460     -0.00000
     12       8.0809     -0.00000
     13       9.3932      0.00000
     14       9.5672      0.00000
     15       9.7962      0.00000
     16      11.5822      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6628      1.00000
      2      -5.6961      1.00000
      3      -4.3430      1.00000
      4      -2.5075      1.00000
      5      -0.1478      1.00000
      6       0.8732      1.00000
      7       1.8784      1.00000
      8       2.8439      1.00586
      9       3.3982      0.04736
     10       5.0492     -0.00000
     11       5.8087     -0.00000
     12       7.3079     -0.00000
     13       8.3162     -0.00000
     14       8.9398      0.00000
     15       9.5756      0.00000
     16      10.6110      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6628      1.00000
      2      -5.6961      1.00000
      3      -4.3430      1.00000
      4      -2.5075      1.00000
      5      -0.1478      1.00000
      6       0.8732      1.00000
      7       1.8784      1.00000
      8       2.8439      1.00586
      9       3.3982      0.04736
     10       5.0492     -0.00000
     11       5.8087     -0.00000
     12       7.3079     -0.00000
     13       8.3162     -0.00000
     14       8.9398      0.00000
     15       9.5756      0.00000
     16      10.6758      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6628      1.00000
      2      -5.6961      1.00000
      3      -4.3430      1.00000
      4      -2.5075      1.00000
      5      -0.1478      1.00000
      6       0.8732      1.00000
      7       1.8784      1.00000
      8       2.8439      1.00586
      9       3.3982      0.04736
     10       5.0492     -0.00000
     11       5.8087     -0.00000
     12       7.3079     -0.00000
     13       8.3162     -0.00000
     14       8.9398      0.00000
     15       9.5756      0.00000
     16      10.5972      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3548      1.00000
      2      -3.3352      1.00000
      3      -2.3945      1.00000
      4      -2.3859      1.00000
      5      -1.2729      1.00000
      6      -0.8902      1.00000
      7       0.6245      1.00000
      8       1.3574      1.00000
      9       3.3722      0.10385
     10       3.5289     -0.03386
     11       5.6608     -0.00000
     12       6.0115     -0.00000
     13       8.4027     -0.00000
     14       8.8545      0.00000
     15      10.2127      0.00000
     16      10.5174      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3548      1.00000
      2      -3.3352      1.00000
      3      -2.3945      1.00000
      4      -2.3859      1.00000
      5      -1.2729      1.00000
      6      -0.8902      1.00000
      7       0.6245      1.00000
      8       1.3574      1.00000
      9       3.3722      0.10385
     10       3.5289     -0.03386
     11       5.6608     -0.00000
     12       6.0115     -0.00000
     13       8.4027     -0.00000
     14       8.8545      0.00000
     15      10.2121      0.00000
     16      10.5148      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3548      1.00000
      2      -3.3352      1.00000
      3      -2.3945      1.00000
      4      -2.3859      1.00000
      5      -1.2729      1.00000
      6      -0.8902      1.00000
      7       0.6245      1.00000
      8       1.3574      1.00000
      9       3.3722      0.10385
     10       3.5289     -0.03386
     11       5.6608     -0.00000
     12       6.0115     -0.00000
     13       8.4027     -0.00000
     14       8.8545      0.00000
     15      10.3047      0.00000
     16      10.5416      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4897      1.00000
      2      -8.5316      1.00000
      3      -7.1930      1.00000
      4      -5.3524      1.00000
      5      -2.8942      1.00000
      6      -0.1878      1.00000
      7       3.0067      1.03508
      8       5.7681     -0.00000
      9       6.5623     -0.00000
     10       8.5569     -0.00000
     11       8.6699     -0.00000
     12       9.3285      0.00000
     13       9.4835      0.00000
     14       9.7207      0.00000
     15       9.9294      0.00000
     16      10.6391      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4897      1.00000
      2      -8.5316      1.00000
      3      -7.1930      1.00000
      4      -5.3524      1.00000
      5      -2.8942      1.00000
      6      -0.1878      1.00000
      7       3.0067      1.03508
      8       5.7681     -0.00000
      9       6.5623     -0.00000
     10       8.5569     -0.00000
     11       8.6699     -0.00000
     12       9.3285      0.00000
     13       9.4835      0.00000
     14       9.7207      0.00000
     15       9.9295      0.00000
     16      10.6422      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4897      1.00000
      2      -8.5316      1.00000
      3      -7.1930      1.00000
      4      -5.3524      1.00000
      5      -2.8942      1.00000
      6      -0.1878      1.00000
      7       3.0067      1.03508
      8       5.7681     -0.00000
      9       6.5623     -0.00000
     10       8.5569     -0.00000
     11       8.6699     -0.00000
     12       9.3285      0.00000
     13       9.4835      0.00000
     14       9.7207      0.00000
     15       9.9294      0.00000
     16      10.6392      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6090      1.00000
      2      -6.6440      1.00000
      3      -5.2948      1.00000
      4      -3.4515      1.00000
      5      -0.9940      1.00000
      6       1.6081      1.00000
      7       3.5516     -0.02990
      8       4.5323     -0.00000
      9       5.1511     -0.00000
     10       5.9359     -0.00000
     11       6.9372     -0.00000
     12       7.4258     -0.00000
     13       7.8214     -0.00000
     14       8.1558     -0.00000
     15       8.2597     -0.00000
     16       9.2931      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6090      1.00000
      2      -6.6440      1.00000
      3      -5.2948      1.00000
      4      -3.4515      1.00000
      5      -0.9940      1.00000
      6       1.6081      1.00000
      7       3.5516     -0.02990
      8       4.5323     -0.00000
      9       5.1511     -0.00000
     10       5.9359     -0.00000
     11       6.9372     -0.00000
     12       7.4258     -0.00000
     13       7.8214     -0.00000
     14       8.1558     -0.00000
     15       8.2597     -0.00000
     16       9.2931      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6090      1.00000
      2      -6.6440      1.00000
      3      -5.2948      1.00000
      4      -3.4515      1.00000
      5      -0.9940      1.00000
      6       1.6081      1.00000
      7       3.5516     -0.02990
      8       4.5323     -0.00000
      9       5.1511     -0.00000
     10       5.9359     -0.00000
     11       6.9372     -0.00000
     12       7.4258     -0.00000
     13       7.8214     -0.00000
     14       8.1558     -0.00000
     15       8.2597     -0.00000
     16       9.2930      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6090      1.00000
      2      -6.6440      1.00000
      3      -5.2948      1.00000
      4      -3.4515      1.00000
      5      -0.9940      1.00000
      6       1.6081      1.00000
      7       3.5516     -0.02990
      8       4.5323     -0.00000
      9       5.1511     -0.00000
     10       5.9359     -0.00000
     11       6.9372     -0.00000
     12       7.4258     -0.00000
     13       7.8214     -0.00000
     14       8.1559     -0.00000
     15       8.2597     -0.00000
     16       9.9322      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6090      1.00000
      2      -6.6440      1.00000
      3      -5.2948      1.00000
      4      -3.4515      1.00000
      5      -0.9940      1.00000
      6       1.6081      1.00000
      7       3.5516     -0.02990
      8       4.5323     -0.00000
      9       5.1511     -0.00000
     10       5.9359     -0.00000
     11       6.9372     -0.00000
     12       7.4258     -0.00000
     13       7.8214     -0.00000
     14       8.1558     -0.00000
     15       8.2597     -0.00000
     16       9.2931      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6090      1.00000
      2      -6.6440      1.00000
      3      -5.2948      1.00000
      4      -3.4515      1.00000
      5      -0.9940      1.00000
      6       1.6081      1.00000
      7       3.5516     -0.02990
      8       4.5323     -0.00000
      9       5.1511     -0.00000
     10       5.9359     -0.00000
     11       6.9372     -0.00000
     12       7.4258     -0.00000
     13       7.8214     -0.00000
     14       8.1558     -0.00000
     15       8.2597     -0.00000
     16       9.2935      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7749      1.00000
      2      -3.8046      1.00000
      3      -2.4567      1.00000
      4      -1.0101      1.00000
      5      -0.7324      1.00000
      6      -0.0462      1.00000
      7       1.3000      1.00000
      8       2.2223      1.00000
      9       3.2924      0.37477
     10       4.4836     -0.00000
     11       5.4159     -0.00000
     12       6.2509     -0.00000
     13       7.1416     -0.00000
     14       7.7527     -0.00000
     15       8.1629     -0.00000
     16       8.5767     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7749      1.00000
      2      -3.8046      1.00000
      3      -2.4567      1.00000
      4      -1.0101      1.00000
      5      -0.7324      1.00000
      6      -0.0462      1.00000
      7       1.3000      1.00000
      8       2.2223      1.00000
      9       3.2924      0.37477
     10       4.4836     -0.00000
     11       5.4159     -0.00000
     12       6.2509     -0.00000
     13       7.1416     -0.00000
     14       7.7527     -0.00000
     15       8.1629     -0.00000
     16       8.5766     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7749      1.00000
      2      -3.8046      1.00000
      3      -2.4567      1.00000
      4      -1.0101      1.00000
      5      -0.7324      1.00000
      6      -0.0462      1.00000
      7       1.3000      1.00000
      8       2.2223      1.00000
      9       3.2924      0.37476
     10       4.4836     -0.00000
     11       5.4159     -0.00000
     12       6.2509     -0.00000
     13       7.1416     -0.00000
     14       7.7527     -0.00000
     15       8.1629     -0.00000
     16       8.5766     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7749      1.00000
      2      -3.8046      1.00000
      3      -2.4567      1.00000
      4      -1.0101      1.00000
      5      -0.7324      1.00000
      6      -0.0462      1.00000
      7       1.3000      1.00000
      8       2.2223      1.00000
      9       3.2924      0.37477
     10       4.4836     -0.00000
     11       5.4159     -0.00000
     12       6.2509     -0.00000
     13       7.1416     -0.00000
     14       7.7527     -0.00000
     15       8.1629     -0.00000
     16       8.5766     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7749      1.00000
      2      -3.8046      1.00000
      3      -2.4567      1.00000
      4      -1.0101      1.00000
      5      -0.7324      1.00000
      6      -0.0462      1.00000
      7       1.3000      1.00000
      8       2.2223      1.00000
      9       3.2924      0.37477
     10       4.4836     -0.00000
     11       5.4159     -0.00000
     12       6.2509     -0.00000
     13       7.1416     -0.00000
     14       7.7527     -0.00000
     15       8.1629     -0.00000
     16       8.5766     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7749      1.00000
      2      -3.8046      1.00000
      3      -2.4567      1.00000
      4      -1.0101      1.00000
      5      -0.7324      1.00000
      6      -0.0462      1.00000
      7       1.3000      1.00000
      8       2.2223      1.00000
      9       3.2924      0.37477
     10       4.4836     -0.00000
     11       5.4159     -0.00000
     12       6.2509     -0.00000
     13       7.1416     -0.00000
     14       7.7527     -0.00000
     15       8.1629     -0.00000
     16       8.5766     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2553      1.00000
      2      -4.2814      1.00000
      3      -2.9263      1.00000
      4      -1.1185      1.00000
      5       1.1278      1.00000
      6       2.0822      1.00000
      7       2.2538      1.00000
      8       2.9974      1.03413
      9       3.5107     -0.03541
     10       4.2525     -0.00000
     11       4.4901     -0.00000
     12       4.8515     -0.00000
     13       6.1850     -0.00000
     14       6.8292     -0.00000
     15       7.2376     -0.00000
     16       8.6910     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2553      1.00000
      2      -4.2814      1.00000
      3      -2.9263      1.00000
      4      -1.1185      1.00000
      5       1.1278      1.00000
      6       2.0822      1.00000
      7       2.2538      1.00000
      8       2.9974      1.03413
      9       3.5107     -0.03541
     10       4.2525     -0.00000
     11       4.4901     -0.00000
     12       4.8515     -0.00000
     13       6.1850     -0.00000
     14       6.8292     -0.00000
     15       7.2376     -0.00000
     16       8.7145     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2553      1.00000
      2      -4.2814      1.00000
      3      -2.9263      1.00000
      4      -1.1185      1.00000
      5       1.1278      1.00000
      6       2.0822      1.00000
      7       2.2538      1.00000
      8       2.9974      1.03413
      9       3.5107     -0.03541
     10       4.2525     -0.00000
     11       4.4901     -0.00000
     12       4.8515     -0.00000
     13       6.1850     -0.00000
     14       6.8292     -0.00000
     15       7.2376     -0.00000
     16       8.6855     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9700      1.00000
      2      -1.9525      1.00000
      3      -1.0330      1.00000
      4      -0.9702      1.00000
      5       0.0983      1.00000
      6       0.4636      1.00000
      7       1.6966      1.00000
      8       1.8769      1.00000
      9       2.5211      1.00000
     10       2.6047      1.00002
     11       4.2131     -0.00000
     12       5.0499     -0.00000
     13       5.2634     -0.00000
     14       6.1222     -0.00000
     15       7.0443     -0.00000
     16       7.3426     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9700      1.00000
      2      -1.9525      1.00000
      3      -1.0330      1.00000
      4      -0.9702      1.00000
      5       0.0983      1.00000
      6       0.4636      1.00000
      7       1.6966      1.00000
      8       1.8769      1.00000
      9       2.5211      1.00000
     10       2.6047      1.00002
     11       4.2131     -0.00000
     12       5.0499     -0.00000
     13       5.2634     -0.00000
     14       6.1222     -0.00000
     15       7.0443     -0.00000
     16       7.3426     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9700      1.00000
      2      -1.9525      1.00000
      3      -1.0330      1.00000
      4      -0.9702      1.00000
      5       0.0983      1.00000
      6       0.4636      1.00000
      7       1.6966      1.00000
      8       1.8769      1.00000
      9       2.5211      1.00000
     10       2.6047      1.00002
     11       4.2131     -0.00000
     12       5.0499     -0.00000
     13       5.2634     -0.00000
     14       6.1222     -0.00000
     15       7.0443     -0.00000
     16       7.3426     -0.00000
 Fermi energy:         3.2630727000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8983      1.00000
      2      -9.9445      1.00000
      3      -8.6139      1.00000
      4      -6.7813      1.00000
      5      -4.3468      1.00000
      6      -1.6005      1.00000
      7       1.6128      1.00000
      8       4.5949     -0.00000
      9       5.4066     -0.00000
     10       7.9239     -0.00000
     11       7.9737     -0.00000
     12      11.8851      0.00000
     13      12.1745      0.00000
     14      16.0582      0.00000
     15      16.2169      0.00000
     16      16.3924      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4289      1.00000
      2      -9.4738      1.00000
      3      -8.1406      1.00000
      4      -6.3051      1.00000
      5      -3.8614      1.00000
      6      -1.1283      1.00000
      7       2.0904      1.00000
      8       5.0037     -0.00000
      9       5.7981     -0.00000
     10       8.2933     -0.00000
     11       8.3388     -0.00000
     12      11.3396      0.00000
     13      11.8693      0.00000
     14      12.2878      0.00000
     15      12.6826      0.00000
     16      13.2070      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4289      1.00000
      2      -9.4738      1.00000
      3      -8.1406      1.00000
      4      -6.3051      1.00000
      5      -3.8614      1.00000
      6      -1.1283      1.00000
      7       2.0904      1.00000
      8       5.0037     -0.00000
      9       5.7981     -0.00000
     10       8.2933     -0.00000
     11       8.3388     -0.00000
     12      11.3396      0.00000
     13      11.8693      0.00000
     14      12.2879      0.00000
     15      12.6826      0.00000
     16      13.2030      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4289      1.00000
      2      -9.4738      1.00000
      3      -8.1406      1.00000
      4      -6.3051      1.00000
      5      -3.8614      1.00000
      6      -1.1283      1.00000
      7       2.0904      1.00000
      8       5.0037     -0.00000
      9       5.7981     -0.00000
     10       8.2933     -0.00000
     11       8.3388     -0.00000
     12      11.3396      0.00000
     13      11.8693      0.00000
     14      12.2878      0.00000
     15      12.6823      0.00000
     16      13.1964      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0198      1.00000
      2      -8.0602      1.00000
      3      -6.7187      1.00000
      4      -4.8763      1.00000
      5      -2.4133      1.00000
      6       0.2752      1.00000
      7       3.4157      0.01844
      8       5.6541     -0.00000
      9       6.5357     -0.00000
     10       6.9109     -0.00000
     11       7.0460     -0.00000
     12       8.0806     -0.00000
     13       9.3930      0.00000
     14       9.5670      0.00000
     15       9.7959      0.00000
     16      11.5946      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0198      1.00000
      2      -8.0602      1.00000
      3      -6.7187      1.00000
      4      -4.8763      1.00000
      5      -2.4133      1.00000
      6       0.2752      1.00000
      7       3.4157      0.01844
      8       5.6541     -0.00000
      9       6.5357     -0.00000
     10       6.9109     -0.00000
     11       7.0460     -0.00000
     12       8.0806     -0.00000
     13       9.3930      0.00000
     14       9.5670      0.00000
     15       9.7959      0.00000
     16      11.5816      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0198      1.00000
      2      -8.0602      1.00000
      3      -6.7187      1.00000
      4      -4.8763      1.00000
      5      -2.4133      1.00000
      6       0.2752      1.00000
      7       3.4157      0.01844
      8       5.6541     -0.00000
      9       6.5357     -0.00000
     10       6.9109     -0.00000
     11       7.0460     -0.00000
     12       8.0806     -0.00000
     13       9.3930      0.00000
     14       9.5670      0.00000
     15       9.7960      0.00000
     16      11.7074      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6631      1.00000
      2      -5.6963      1.00000
      3      -4.3433      1.00000
      4      -2.5081      1.00000
      5      -0.1481      1.00000
      6       0.8729      1.00000
      7       1.8782      1.00000
      8       2.8437      1.00584
      9       3.3978      0.04805
     10       5.0486     -0.00000
     11       5.8085     -0.00000
     12       7.3076     -0.00000
     13       8.3160     -0.00000
     14       8.9398      0.00000
     15       9.5754      0.00000
     16      10.5987      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6631      1.00000
      2      -5.6963      1.00000
      3      -4.3433      1.00000
      4      -2.5081      1.00000
      5      -0.1481      1.00000
      6       0.8729      1.00000
      7       1.8782      1.00000
      8       2.8437      1.00584
      9       3.3978      0.04805
     10       5.0486     -0.00000
     11       5.8085     -0.00000
     12       7.3076     -0.00000
     13       8.3160     -0.00000
     14       8.9398      0.00000
     15       9.5754      0.00000
     16      10.7076      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6631      1.00000
      2      -5.6963      1.00000
      3      -4.3433      1.00000
      4      -2.5081      1.00000
      5      -0.1481      1.00000
      6       0.8729      1.00000
      7       1.8782      1.00000
      8       2.8437      1.00584
      9       3.3978      0.04805
     10       5.0486     -0.00000
     11       5.8085     -0.00000
     12       7.3076     -0.00000
     13       8.3160     -0.00000
     14       8.9398      0.00000
     15       9.5754      0.00000
     16      10.5977      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3551      1.00000
      2      -3.3354      1.00000
      3      -2.3948      1.00000
      4      -2.3862      1.00000
      5      -1.2732      1.00000
      6      -0.8905      1.00000
      7       0.6239      1.00000
      8       1.3566      1.00000
      9       3.3717      0.10508
     10       3.5287     -0.03388
     11       5.6605     -0.00000
     12       6.0113     -0.00000
     13       8.4025     -0.00000
     14       8.8544      0.00000
     15      10.2428      0.00000
     16      10.5155      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3551      1.00000
      2      -3.3354      1.00000
      3      -2.3948      1.00000
      4      -2.3862      1.00000
      5      -1.2732      1.00000
      6      -0.8905      1.00000
      7       0.6239      1.00000
      8       1.3566      1.00000
      9       3.3717      0.10507
     10       3.5287     -0.03388
     11       5.6605     -0.00000
     12       6.0113     -0.00000
     13       8.4025     -0.00000
     14       8.8544      0.00000
     15      10.2129      0.00000
     16      10.5153      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3551      1.00000
      2      -3.3354      1.00000
      3      -2.3948      1.00000
      4      -2.3862      1.00000
      5      -1.2732      1.00000
      6      -0.8905      1.00000
      7       0.6239      1.00000
      8       1.3566      1.00000
      9       3.3717      0.10509
     10       3.5287     -0.03388
     11       5.6605     -0.00000
     12       6.0113     -0.00000
     13       8.4025     -0.00000
     14       8.8544      0.00000
     15      10.4287      0.00000
     16      10.5480      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4900      1.00000
      2      -8.5318      1.00000
      3      -7.1932      1.00000
      4      -5.3529      1.00000
      5      -2.8945      1.00000
      6      -0.1880      1.00000
      7       3.0065      1.03507
      8       5.7680     -0.00000
      9       6.5623     -0.00000
     10       8.5567     -0.00000
     11       8.6698     -0.00000
     12       9.3283      0.00000
     13       9.4833      0.00000
     14       9.7206      0.00000
     15       9.9293      0.00000
     16      10.6390      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4900      1.00000
      2      -8.5318      1.00000
      3      -7.1932      1.00000
      4      -5.3529      1.00000
      5      -2.8945      1.00000
      6      -0.1880      1.00000
      7       3.0065      1.03507
      8       5.7680     -0.00000
      9       6.5623     -0.00000
     10       8.5567     -0.00000
     11       8.6698     -0.00000
     12       9.3283      0.00000
     13       9.4833      0.00000
     14       9.7206      0.00000
     15       9.9295      0.00000
     16      10.6646      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4900      1.00000
      2      -8.5318      1.00000
      3      -7.1932      1.00000
      4      -5.3529      1.00000
      5      -2.8945      1.00000
      6      -0.1880      1.00000
      7       3.0065      1.03507
      8       5.7680     -0.00000
      9       6.5623     -0.00000
     10       8.5567     -0.00000
     11       8.6698     -0.00000
     12       9.3283      0.00000
     13       9.4833      0.00000
     14       9.7206      0.00000
     15       9.9293      0.00000
     16      10.6440      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6093      1.00000
      2      -6.6443      1.00000
      3      -5.2950      1.00000
      4      -3.4521      1.00000
      5      -0.9943      1.00000
      6       1.6079      1.00000
      7       3.5514     -0.02994
      8       4.5321     -0.00000
      9       5.1508     -0.00000
     10       5.9357     -0.00000
     11       6.9370     -0.00000
     12       7.4253     -0.00000
     13       7.8212     -0.00000
     14       8.1557     -0.00000
     15       8.2595     -0.00000
     16       9.3239      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6093      1.00000
      2      -6.6443      1.00000
      3      -5.2950      1.00000
      4      -3.4521      1.00000
      5      -0.9943      1.00000
      6       1.6079      1.00000
      7       3.5514     -0.02994
      8       4.5321     -0.00000
      9       5.1508     -0.00000
     10       5.9357     -0.00000
     11       6.9370     -0.00000
     12       7.4253     -0.00000
     13       7.8212     -0.00000
     14       8.1557     -0.00000
     15       8.2595     -0.00000
     16       9.2931      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6093      1.00000
      2      -6.6443      1.00000
      3      -5.2950      1.00000
      4      -3.4521      1.00000
      5      -0.9943      1.00000
      6       1.6079      1.00000
      7       3.5514     -0.02994
      8       4.5321     -0.00000
      9       5.1508     -0.00000
     10       5.9357     -0.00000
     11       6.9370     -0.00000
     12       7.4253     -0.00000
     13       7.8212     -0.00000
     14       8.1557     -0.00000
     15       8.2596     -0.00000
     16       9.4795      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6093      1.00000
      2      -6.6443      1.00000
      3      -5.2950      1.00000
      4      -3.4521      1.00000
      5      -0.9943      1.00000
      6       1.6079      1.00000
      7       3.5514     -0.02994
      8       4.5321     -0.00000
      9       5.1508     -0.00000
     10       5.9357     -0.00000
     11       6.9370     -0.00000
     12       7.4253     -0.00000
     13       7.8212     -0.00000
     14       8.1557     -0.00000
     15       8.2595     -0.00000
     16       9.2937      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6093      1.00000
      2      -6.6443      1.00000
      3      -5.2950      1.00000
      4      -3.4521      1.00000
      5      -0.9943      1.00000
      6       1.6079      1.00000
      7       3.5514     -0.02994
      8       4.5321     -0.00000
      9       5.1508     -0.00000
     10       5.9357     -0.00000
     11       6.9370     -0.00000
     12       7.4253     -0.00000
     13       7.8212     -0.00000
     14       8.1557     -0.00000
     15       8.2595     -0.00000
     16       9.2933      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6093      1.00000
      2      -6.6443      1.00000
      3      -5.2950      1.00000
      4      -3.4521      1.00000
      5      -0.9943      1.00000
      6       1.6079      1.00000
      7       3.5514     -0.02994
      8       4.5321     -0.00000
      9       5.1508     -0.00000
     10       5.9357     -0.00000
     11       6.9370     -0.00000
     12       7.4253     -0.00000
     13       7.8212     -0.00000
     14       8.1557     -0.00000
     15       8.2596     -0.00000
     16       9.4468      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7752      1.00000
      2      -3.8049      1.00000
      3      -2.4570      1.00000
      4      -1.0104      1.00000
      5      -0.7329      1.00000
      6      -0.0465      1.00000
      7       1.2998      1.00000
      8       2.2220      1.00000
      9       3.2917      0.37744
     10       4.4833     -0.00000
     11       5.4156     -0.00000
     12       6.2507     -0.00000
     13       7.1414     -0.00000
     14       7.7525     -0.00000
     15       8.1627     -0.00000
     16       8.5764     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7752      1.00000
      2      -3.8049      1.00000
      3      -2.4570      1.00000
      4      -1.0104      1.00000
      5      -0.7329      1.00000
      6      -0.0465      1.00000
      7       1.2998      1.00000
      8       2.2220      1.00000
      9       3.2917      0.37744
     10       4.4833     -0.00000
     11       5.4156     -0.00000
     12       6.2507     -0.00000
     13       7.1414     -0.00000
     14       7.7525     -0.00000
     15       8.1627     -0.00000
     16       8.5764     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7752      1.00000
      2      -3.8049      1.00000
      3      -2.4570      1.00000
      4      -1.0104      1.00000
      5      -0.7329      1.00000
      6      -0.0465      1.00000
      7       1.2998      1.00000
      8       2.2220      1.00000
      9       3.2917      0.37745
     10       4.4833     -0.00000
     11       5.4156     -0.00000
     12       6.2507     -0.00000
     13       7.1414     -0.00000
     14       7.7525     -0.00000
     15       8.1627     -0.00000
     16       8.5764     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7752      1.00000
      2      -3.8049      1.00000
      3      -2.4570      1.00000
      4      -1.0104      1.00000
      5      -0.7329      1.00000
      6      -0.0465      1.00000
      7       1.2998      1.00000
      8       2.2220      1.00000
      9       3.2917      0.37744
     10       4.4833     -0.00000
     11       5.4156     -0.00000
     12       6.2507     -0.00000
     13       7.1414     -0.00000
     14       7.7525     -0.00000
     15       8.1627     -0.00000
     16       8.5764     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7752      1.00000
      2      -3.8049      1.00000
      3      -2.4570      1.00000
      4      -1.0104      1.00000
      5      -0.7329      1.00000
      6      -0.0465      1.00000
      7       1.2998      1.00000
      8       2.2220      1.00000
      9       3.2917      0.37745
     10       4.4833     -0.00000
     11       5.4156     -0.00000
     12       6.2507     -0.00000
     13       7.1414     -0.00000
     14       7.7525     -0.00000
     15       8.1627     -0.00000
     16       8.5764     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7752      1.00000
      2      -3.8049      1.00000
      3      -2.4570      1.00000
      4      -1.0104      1.00000
      5      -0.7329      1.00000
      6      -0.0465      1.00000
      7       1.2998      1.00000
      8       2.2220      1.00000
      9       3.2917      0.37744
     10       4.4833     -0.00000
     11       5.4156     -0.00000
     12       6.2507     -0.00000
     13       7.1414     -0.00000
     14       7.7525     -0.00000
     15       8.1627     -0.00000
     16       8.5764     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2556      1.00000
      2      -4.2817      1.00000
      3      -2.9266      1.00000
      4      -1.1191      1.00000
      5       1.1275      1.00000
      6       2.0820      1.00000
      7       2.2535      1.00000
      8       2.9972      1.03411
      9       3.5105     -0.03542
     10       4.2523     -0.00000
     11       4.4897     -0.00000
     12       4.8511     -0.00000
     13       6.1845     -0.00000
     14       6.8286     -0.00000
     15       7.2374     -0.00000
     16       8.6810     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2556      1.00000
      2      -4.2817      1.00000
      3      -2.9266      1.00000
      4      -1.1191      1.00000
      5       1.1275      1.00000
      6       2.0820      1.00000
      7       2.2535      1.00000
      8       2.9972      1.03411
      9       3.5105     -0.03542
     10       4.2523     -0.00000
     11       4.4897     -0.00000
     12       4.8511     -0.00000
     13       6.1845     -0.00000
     14       6.8286     -0.00000
     15       7.2374     -0.00000
     16       8.6761     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2556      1.00000
      2      -4.2817      1.00000
      3      -2.9266      1.00000
      4      -1.1191      1.00000
      5       1.1275      1.00000
      6       2.0820      1.00000
      7       2.2535      1.00000
      8       2.9972      1.03411
      9       3.5105     -0.03542
     10       4.2523     -0.00000
     11       4.4897     -0.00000
     12       4.8511     -0.00000
     13       6.1845     -0.00000
     14       6.8286     -0.00000
     15       7.2374     -0.00000
     16       8.6730     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9702      1.00000
      2      -1.9528      1.00000
      3      -1.0333      1.00000
      4      -0.9705      1.00000
      5       0.0980      1.00000
      6       0.4633      1.00000
      7       1.6964      1.00000
      8       1.8764      1.00000
      9       2.5206      1.00000
     10       2.6045      1.00002
     11       4.2129     -0.00000
     12       5.0496     -0.00000
     13       5.2632     -0.00000
     14       6.1217     -0.00000
     15       7.0440     -0.00000
     16       7.3424     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9702      1.00000
      2      -1.9528      1.00000
      3      -1.0333      1.00000
      4      -0.9705      1.00000
      5       0.0980      1.00000
      6       0.4633      1.00000
      7       1.6964      1.00000
      8       1.8764      1.00000
      9       2.5206      1.00000
     10       2.6045      1.00002
     11       4.2129     -0.00000
     12       5.0496     -0.00000
     13       5.2632     -0.00000
     14       6.1217     -0.00000
     15       7.0440     -0.00000
     16       7.3424     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9702      1.00000
      2      -1.9528      1.00000
      3      -1.0333      1.00000
      4      -0.9705      1.00000
      5       0.0980      1.00000
      6       0.4633      1.00000
      7       1.6964      1.00000
      8       1.8764      1.00000
      9       2.5206      1.00000
     10       2.6045      1.00002
     11       4.2129     -0.00000
     12       5.0496     -0.00000
     13       5.2632     -0.00000
     14       6.1217     -0.00000
     15       7.0440     -0.00000
     16       7.3424     -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  -0.005   0.000
 13.768  23.496  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   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   1.879   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.765   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.768  23.496  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   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   1.879   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.005  -0.009   0.000   5.468  -0.000   0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
115.617 -61.752  -0.000  -0.214  -0.000   0.000  -0.001   0.000
-61.752  32.983   0.000   0.105   0.000  -0.000   0.002  -0.000
 -0.000   0.000   2.068  -0.000   0.000  -0.321  -0.000   0.000
 -0.214   0.105  -0.000   1.711  -0.000  -0.000  -0.262   0.000
 -0.000   0.000   0.000  -0.000   2.068   0.000   0.000  -0.321
  0.000  -0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
 -0.001   0.002  -0.000  -0.262   0.000   0.000   0.040  -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
 -0.006   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     56.7682: real time     56.9760
    FORNL :  cpu time      0.2262: real time      0.2279
    FORCOR:  cpu time      1.2552: real time      1.2582
    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
 -----------------------------------------------------------------------------------------------
   -.830E-06 0.706E-05 0.181E+03   0.501E-13 0.264E-13 -.181E+03   0.681E-07 -.881E-05 -.990E+00
   0.488E-05 -.166E-06 0.925E+02   0.280E-14 0.518E-14 -.921E+02   -.481E-05 0.627E-06 -.427E+00
   0.130E-04 -.894E-05 -.274E+00   -.150E-12 -.885E-13 0.281E+00   -.155E-04 0.105E-04 -.367E-03
   0.288E-04 -.121E-05 -.930E+02   0.139E-12 0.834E-13 0.925E+02   -.304E-04 -.826E-06 0.494E+00
   0.267E-05 -.841E-05 -.181E+03   -.377E-13 -.231E-13 0.180E+03   -.358E-05 0.741E-05 0.893E+00
 -----------------------------------------------------------------------------------------------
   0.511E-04 -.123E-04 0.137E-01   0.439E-14 0.346E-14 0.000E+00   -.543E-04 0.893E-05 -.304E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.079056
      0.00000      0.00000      2.37045         0.000001      0.000001      0.013346
      1.42873      0.82488      4.68365        -0.000003      0.000001      0.010072
      2.85746      1.64976      6.99891         0.000001     -0.000001      0.013356
      0.00000      0.00000      9.38925        -0.000000     -0.000001      0.042283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000003     -0.017995


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82890748 eV

  energy  without entropy=      -13.83131484  energy(sigma->0) =      -13.82970993
 
 d Force = 0.1743411E-02[ 0.135E-02, 0.214E-02]  d Energy = 0.1757171E-02-0.138E-04
 d Force = 0.4280179E+01[ 0.427E+01, 0.429E+01]  d Ewald  = 0.4280179E+01-0.668E-06


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


    POTLOK:  cpu time      1.2544: real time      1.2574


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.108E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  16.8227
 eigenvalue spectrum of G is 16.8227


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


    WAVPRE:  cpu time      0.0039: real time      0.0508
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0284: real time      0.0285
    POTLOK:  cpu time      1.2543: real time      1.2573
    EDDIAG:  cpu time     77.6643: real time     77.9550
    CHARGE:  cpu time      0.0988: real time      0.0993
 writing wavefunctions
     LOOP+:  cpu time   1327.1870: real time   1332.4082


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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.8005: real time      0.8021
    TRIAL :  cpu time     77.8969: real time     78.1878
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0993: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     79.2578: real time     79.5529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1498927E-02  (-0.8318440E-03)
 number of electron      15.0000000 magnetization      -0.0006779
 augmentation part       -0.0006336 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.58965340
  -exchange      EXHF   =        33.23905945
  -V(xc)+E(xc)   XCENC  =       -83.55740067
  PAW double counting   =     99987.02118317   -99886.05870671
  entropy T*S    EENTRO =         0.00219861
  eigenvalues    EBANDS =       -34.69882790
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82740322 eV

  energy without entropy =      -13.82960183  energy(sigma->0) =      -13.82813609
  exchange ACFDT corr.  =        -0.00433801  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     78.0812: real time     78.3740
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.4376: real time     79.7338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6810152E-03  (-0.7511476E-03)
 number of electron      15.0000000 magnetization      -0.0006836
 augmentation part       -0.0006265 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.25459907
  -exchange      EXHF   =        33.23716276
  -V(xc)+E(xc)   XCENC  =       -83.55807499
  PAW double counting   =     99985.55063222   -99884.58810561
  entropy T*S    EENTRO =         0.00217482
  eigenvalues    EBANDS =       -35.03199593
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82808423 eV

  energy without entropy =      -13.83025905  energy(sigma->0) =      -13.82880917
  exchange ACFDT corr.  =        -0.00444226  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4586
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     77.6817: real time     77.9736
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0991: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     79.0386: real time     79.3340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5978912E-03  (-0.4843520E-03)
 number of electron      15.0000000 magnetization      -0.0006903
 augmentation part       -0.0006212 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.05327055
  -exchange      EXHF   =        33.23552512
  -V(xc)+E(xc)   XCENC  =       -83.55865624
  PAW double counting   =     99990.31957777   -99889.35713656
  entropy T*S    EENTRO =         0.00218411
  eigenvalues    EBANDS =       -35.23159426
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82868212 eV

  energy without entropy =      -13.83086624  energy(sigma->0) =      -13.82941016
  exchange ACFDT corr.  =        -0.00440448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4564: real time      0.4578
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     77.6286: real time     77.9212
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0989: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     78.9843: real time     79.2804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3708254E-03  (-0.2438684E-03)
 number of electron      15.0000000 magnetization      -0.0006976
 augmentation part       -0.0006185 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.08596527
  -exchange      EXHF   =        33.23498244
  -V(xc)+E(xc)   XCENC  =       -83.55885519
  PAW double counting   =    100001.73067646   -99900.76826828
  entropy T*S    EENTRO =         0.00219628
  eigenvalues    EBANDS =       -35.19850500
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82905295 eV

  energy without entropy =      -13.83124923  energy(sigma->0) =      -13.82978504
  exchange ACFDT corr.  =        -0.00439264  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     77.8330: real time     78.1260
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0988: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     79.1892: real time     79.4858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1784123E-03  (-0.1094811E-03)
 number of electron      15.0000000 magnetization      -0.0007052
 augmentation part       -0.0006158 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.17562033
  -exchange      EXHF   =        33.23513993
  -V(xc)+E(xc)   XCENC  =       -83.55881201
  PAW double counting   =    100017.33996144   -99916.37765297
  entropy T*S    EENTRO =         0.00219419
  eigenvalues    EBANDS =       -35.10914147
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82923136 eV

  energy without entropy =      -13.83142556  energy(sigma->0) =      -13.82996276
  exchange ACFDT corr.  =        -0.00437921  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time     78.0466: real time     78.3388
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1008: real time      0.1013
    --------------------------------------------
      LOOP:  cpu time     79.4068: real time     79.7025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8123728E-04  (-0.5419093E-04)
 number of electron      15.0000000 magnetization      -0.0007129
 augmentation part       -0.0006112 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.19781890
  -exchange      EXHF   =        33.23540267
  -V(xc)+E(xc)   XCENC  =       -83.55872907
  PAW double counting   =    100034.95470649   -99933.99243434
  entropy T*S    EENTRO =         0.00218493
  eigenvalues    EBANDS =       -35.08733140
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82931260 eV

  energy without entropy =      -13.83149753  energy(sigma->0) =      -13.83004091
  exchange ACFDT corr.  =        -0.00438097  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time     77.7501: real time     78.0380
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0994: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     79.1065: real time     79.3980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4003263E-04  (-0.2887496E-04)
 number of electron      15.0000000 magnetization      -0.0007207
 augmentation part       -0.0006047 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.17688062
  -exchange      EXHF   =        33.23556751
  -V(xc)+E(xc)   XCENC  =       -83.55867491
  PAW double counting   =    100053.19902011   -99952.23676037
  entropy T*S    EENTRO =         0.00217948
  eigenvalues    EBANDS =       -35.10850705
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82935263 eV

  energy without entropy =      -13.83153211  energy(sigma->0) =      -13.83007913
  exchange ACFDT corr.  =        -0.00438924  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.8008: real time      0.8024
    TRIAL :  cpu time     77.9251: real time     78.2155
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.2839: real time     79.5778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2348753E-04  (-0.2054082E-04)
 number of electron      15.0000000 magnetization      -0.0007285
 augmentation part       -0.0005972 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.17201014
  -exchange      EXHF   =        33.23566934
  -V(xc)+E(xc)   XCENC  =       -83.55863815
  PAW double counting   =    100071.09302869   -99970.13079306
  entropy T*S    EENTRO =         0.00217889
  eigenvalues    EBANDS =       -35.11351005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82937612 eV

  energy without entropy =      -13.83155501  energy(sigma->0) =      -13.83010242
  exchange ACFDT corr.  =        -0.00439389  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time     77.6331: real time     77.9247
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0995: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     78.9915: real time     79.2867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700580E-04  (-0.1315848E-04)
 number of electron      15.0000000 magnetization      -0.0007364
 augmentation part       -0.0005895 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.18816110
  -exchange      EXHF   =        33.23570766
  -V(xc)+E(xc)   XCENC  =       -83.55862218
  PAW double counting   =    100087.58741113   -99986.62518372
  entropy T*S    EENTRO =         0.00217806
  eigenvalues    EBANDS =       -35.09742159
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82939312 eV

  energy without entropy =      -13.83157119  energy(sigma->0) =      -13.83011915
  exchange ACFDT corr.  =        -0.00439381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     78.0576: real time     78.3513
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     79.4157: real time     79.7129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057875E-04  (-0.7147635E-05)
 number of electron      15.0000000 magnetization      -0.0007444
 augmentation part       -0.0005826 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.19716347
  -exchange      EXHF   =        33.23566854
  -V(xc)+E(xc)   XCENC  =       -83.55863347
  PAW double counting   =    100102.36251430  -100001.40026709
  entropy T*S    EENTRO =         0.00217469
  eigenvalues    EBANDS =       -35.08839835
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82940370 eV

  energy without entropy =      -13.83157839  energy(sigma->0) =      -13.83012860
  exchange ACFDT corr.  =        -0.00439403  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time     77.6886: real time     77.9784
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.3292: real time     77.6169
    CHARGE:  cpu time      0.0993: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time    156.3765: real time    156.9576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5712845E-05  (-0.3690075E-05)
 number of electron      15.0000000 magnetization      -0.0007525
 augmentation part       -0.0005769 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       398.23331353
  -Hartree energ DENC   =      -696.18889775
  -exchange      EXHF   =        33.23553719
  -V(xc)+E(xc)   XCENC  =       -83.55865799
  PAW double counting   =    100115.04993337  -100014.08768055
  entropy T*S    EENTRO =         0.00217087
  eigenvalues    EBANDS =       -35.09657138
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82940942 eV

  energy without entropy =      -13.83158028  energy(sigma->0) =      -13.83013304
  exchange ACFDT corr.  =        -0.00439688  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0900


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8986       2 -69.7604       3 -69.8425       4 -69.7624       5 -69.9057
 
 
 
 E-fermi :   3.2630     XC(G=0):  -5.1259     alpha+bet : -8.9779

 Fermi energy:         3.2630176050

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8889      1.00000
      2      -9.9374      1.00000
      3      -8.6093      1.00000
      4      -6.7797      1.00000
      5      -4.3498      1.00000
      6      -1.6003      1.00000
      7       1.6070      1.00000
      8       4.5890     -0.00000
      9       5.4038     -0.00000
     10       7.9219     -0.00000
     11       7.9701     -0.00000
     12      11.8840      0.00000
     13      12.1714      0.00000
     14      16.0664      0.00000
     15      16.1199      0.00000
     16      16.1858      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4196      1.00000
      2      -9.4667      1.00000
      3      -8.1360      1.00000
      4      -6.3035      1.00000
      5      -3.8645      1.00000
      6      -1.1282      1.00000
      7       2.0845      1.00000
      8       4.9979     -0.00000
      9       5.7953     -0.00000
     10       8.2914     -0.00000
     11       8.3355     -0.00000
     12      11.3478      0.00000
     13      11.8739      0.00000
     14      12.2865      0.00000
     15      12.6821      0.00000
     16      13.2013      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4196      1.00000
      2      -9.4667      1.00000
      3      -8.1360      1.00000
      4      -6.3035      1.00000
      5      -3.8645      1.00000
      6      -1.1282      1.00000
      7       2.0845      1.00000
      8       4.9979     -0.00000
      9       5.7953     -0.00000
     10       8.2914     -0.00000
     11       8.3355     -0.00000
     12      11.3478      0.00000
     13      11.8739      0.00000
     14      12.2865      0.00000
     15      12.6821      0.00000
     16      13.2022      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4196      1.00000
      2      -9.4667      1.00000
      3      -8.1360      1.00000
      4      -6.3035      1.00000
      5      -3.8645      1.00000
      6      -1.1282      1.00000
      7       2.0845      1.00000
      8       4.9979     -0.00000
      9       5.7953     -0.00000
     10       8.2914     -0.00000
     11       8.3355     -0.00000
     12      11.3478      0.00000
     13      11.8739      0.00000
     14      12.2865      0.00000
     15      12.6820      0.00000
     16      13.2009      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0104      1.00000
      2      -8.0530      1.00000
      3      -6.7140      1.00000
      4      -4.8745      1.00000
      5      -2.4164      1.00000
      6       0.2755      1.00000
      7       3.4107      0.02683
      8       5.6575     -0.00000
      9       6.5350     -0.00000
     10       6.9166     -0.00000
     11       7.0441     -0.00000
     12       8.0852     -0.00000
     13       9.3920      0.00000
     14       9.5657      0.00000
     15       9.7952      0.00000
     16      11.5931      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0104      1.00000
      2      -8.0530      1.00000
      3      -6.7140      1.00000
      4      -4.8745      1.00000
      5      -2.4164      1.00000
      6       0.2755      1.00000
      7       3.4107      0.02683
      8       5.6575     -0.00000
      9       6.5350     -0.00000
     10       6.9166     -0.00000
     11       7.0441     -0.00000
     12       8.0852     -0.00000
     13       9.3920      0.00000
     14       9.5656      0.00000
     15       9.7952      0.00000
     16      11.5849      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0104      1.00000
      2      -8.0530      1.00000
      3      -6.7140      1.00000
      4      -4.8745      1.00000
      5      -2.4164      1.00000
      6       0.2755      1.00000
      7       3.4107      0.02683
      8       5.6575     -0.00000
      9       6.5350     -0.00000
     10       6.9166     -0.00000
     11       7.0441     -0.00000
     12       8.0852     -0.00000
     13       9.3920      0.00000
     14       9.5657      0.00000
     15       9.7952      0.00000
     16      11.5805      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6536      1.00000
      2      -5.6890      1.00000
      3      -4.3383      1.00000
      4      -2.5058      1.00000
      5      -0.1496      1.00000
      6       0.8815      1.00000
      7       1.8837      1.00000
      8       2.8451      1.00594
      9       3.4028      0.04068
     10       5.0512     -0.00000
     11       5.8034     -0.00000
     12       7.3052     -0.00000
     13       8.3106     -0.00000
     14       8.9372      0.00000
     15       9.5760      0.00000
     16      10.6130      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6536      1.00000
      2      -5.6890      1.00000
      3      -4.3383      1.00000
      4      -2.5058      1.00000
      5      -0.1496      1.00000
      6       0.8815      1.00000
      7       1.8837      1.00000
      8       2.8451      1.00594
      9       3.4028      0.04068
     10       5.0512     -0.00000
     11       5.8034     -0.00000
     12       7.3052     -0.00000
     13       8.3106     -0.00000
     14       8.9372      0.00000
     15       9.5760      0.00000
     16      10.6482      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6536      1.00000
      2      -5.6890      1.00000
      3      -4.3383      1.00000
      4      -2.5058      1.00000
      5      -0.1496      1.00000
      6       0.8815      1.00000
      7       1.8837      1.00000
      8       2.8451      1.00594
      9       3.4028      0.04068
     10       5.0512     -0.00000
     11       5.8034     -0.00000
     12       7.3052     -0.00000
     13       8.3106     -0.00000
     14       8.9372      0.00000
     15       9.5760      0.00000
     16      10.6052      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3455      1.00000
      2      -3.3260      1.00000
      3      -2.3872      1.00000
      4      -2.3787      1.00000
      5      -1.2673      1.00000
      6      -0.8856      1.00000
      7       0.6263      1.00000
      8       1.3588      1.00000
      9       3.3689      0.11341
     10       3.5261     -0.03432
     11       5.6611     -0.00000
     12       6.0114     -0.00000
     13       8.3973     -0.00000
     14       8.8512      0.00000
     15      10.2210      0.00000
     16      10.5158      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3455      1.00000
      2      -3.3260      1.00000
      3      -2.3872      1.00000
      4      -2.3787      1.00000
      5      -1.2673      1.00000
      6      -0.8856      1.00000
      7       0.6263      1.00000
      8       1.3588      1.00000
      9       3.3689      0.11341
     10       3.5261     -0.03432
     11       5.6611     -0.00000
     12       6.0114     -0.00000
     13       8.3973     -0.00000
     14       8.8512      0.00000
     15      10.2209      0.00000
     16      10.5143      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3455      1.00000
      2      -3.3260      1.00000
      3      -2.3872      1.00000
      4      -2.3787      1.00000
      5      -1.2673      1.00000
      6      -0.8856      1.00000
      7       0.6263      1.00000
      8       1.3588      1.00000
      9       3.3689      0.11341
     10       3.5261     -0.03432
     11       5.6611     -0.00000
     12       6.0114     -0.00000
     13       8.3973     -0.00000
     14       8.8512      0.00000
     15      10.2727      0.00000
     16      10.5292      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4806      1.00000
      2      -8.5247      1.00000
      3      -7.1886      1.00000
      4      -5.3511      1.00000
      5      -2.8975      1.00000
      6      -0.1878      1.00000
      7       3.0010      1.03450
      8       5.7628     -0.00000
      9       6.5596     -0.00000
     10       8.5605     -0.00000
     11       8.6742     -0.00000
     12       9.3315      0.00000
     13       9.4859      0.00000
     14       9.7259      0.00000
     15       9.9343      0.00000
     16      10.6438      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4806      1.00000
      2      -8.5247      1.00000
      3      -7.1886      1.00000
      4      -5.3511      1.00000
      5      -2.8975      1.00000
      6      -0.1878      1.00000
      7       3.0010      1.03450
      8       5.7628     -0.00000
      9       6.5596     -0.00000
     10       8.5605     -0.00000
     11       8.6742     -0.00000
     12       9.3315      0.00000
     13       9.4859      0.00000
     14       9.7259      0.00000
     15       9.9343      0.00000
     16      10.6457      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4806      1.00000
      2      -8.5247      1.00000
      3      -7.1886      1.00000
      4      -5.3511      1.00000
      5      -2.8975      1.00000
      6      -0.1878      1.00000
      7       3.0010      1.03450
      8       5.7628     -0.00000
      9       6.5596     -0.00000
     10       8.5605     -0.00000
     11       8.6742     -0.00000
     12       9.3315      0.00000
     13       9.4859      0.00000
     14       9.7259      0.00000
     15       9.9343      0.00000
     16      10.6438      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5998      1.00000
      2      -6.6370      1.00000
      3      -5.2902      1.00000
      4      -3.4500      1.00000
      5      -0.9971      1.00000
      6       1.6087      1.00000
      7       3.5584     -0.02874
      8       4.5365     -0.00000
      9       5.1502     -0.00000
     10       5.9406     -0.00000
     11       6.9411     -0.00000
     12       7.4282     -0.00000
     13       7.8212     -0.00000
     14       8.1568     -0.00000
     15       8.2603     -0.00000
     16       9.2952      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5998      1.00000
      2      -6.6370      1.00000
      3      -5.2902      1.00000
      4      -3.4500      1.00000
      5      -0.9971      1.00000
      6       1.6087      1.00000
      7       3.5584     -0.02874
      8       4.5365     -0.00000
      9       5.1502     -0.00000
     10       5.9406     -0.00000
     11       6.9411     -0.00000
     12       7.4282     -0.00000
     13       7.8212     -0.00000
     14       8.1568     -0.00000
     15       8.2603     -0.00000
     16       9.2952      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5998      1.00000
      2      -6.6370      1.00000
      3      -5.2902      1.00000
      4      -3.4500      1.00000
      5      -0.9971      1.00000
      6       1.6087      1.00000
      7       3.5584     -0.02874
      8       4.5365     -0.00000
      9       5.1502     -0.00000
     10       5.9406     -0.00000
     11       6.9411     -0.00000
     12       7.4282     -0.00000
     13       7.8212     -0.00000
     14       8.1568     -0.00000
     15       8.2603     -0.00000
     16       9.2952      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5998      1.00000
      2      -6.6370      1.00000
      3      -5.2902      1.00000
      4      -3.4500      1.00000
      5      -0.9971      1.00000
      6       1.6087      1.00000
      7       3.5584     -0.02874
      8       4.5365     -0.00000
      9       5.1502     -0.00000
     10       5.9406     -0.00000
     11       6.9410     -0.00000
     12       7.4282     -0.00000
     13       7.8212     -0.00000
     14       8.1568     -0.00000
     15       8.2603     -0.00000
     16       9.9139      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5998      1.00000
      2      -6.6370      1.00000
      3      -5.2902      1.00000
      4      -3.4500      1.00000
      5      -0.9971      1.00000
      6       1.6087      1.00000
      7       3.5584     -0.02874
      8       4.5365     -0.00000
      9       5.1502     -0.00000
     10       5.9406     -0.00000
     11       6.9411     -0.00000
     12       7.4282     -0.00000
     13       7.8212     -0.00000
     14       8.1568     -0.00000
     15       8.2603     -0.00000
     16       9.2952      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5998      1.00000
      2      -6.6370      1.00000
      3      -5.2902      1.00000
      4      -3.4500      1.00000
      5      -0.9971      1.00000
      6       1.6087      1.00000
      7       3.5584     -0.02874
      8       4.5365     -0.00000
      9       5.1502     -0.00000
     10       5.9406     -0.00000
     11       6.9411     -0.00000
     12       7.4282     -0.00000
     13       7.8212     -0.00000
     14       8.1568     -0.00000
     15       8.2603     -0.00000
     16       9.2954      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7657      1.00000
      2      -3.7974      1.00000
      3      -2.4518      1.00000
      4      -1.0011      1.00000
      5      -0.7294      1.00000
      6      -0.0400      1.00000
      7       1.3030      1.00000
      8       2.2210      1.00000
      9       3.2943      0.36987
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2563     -0.00000
     13       7.1446     -0.00000
     14       7.7506     -0.00000
     15       8.1624     -0.00000
     16       8.5804     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7657      1.00000
      2      -3.7974      1.00000
      3      -2.4518      1.00000
      4      -1.0011      1.00000
      5      -0.7294      1.00000
      6      -0.0400      1.00000
      7       1.3030      1.00000
      8       2.2210      1.00000
      9       3.2943      0.36987
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2563     -0.00000
     13       7.1446     -0.00000
     14       7.7506     -0.00000
     15       8.1624     -0.00000
     16       8.5803     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7657      1.00000
      2      -3.7974      1.00000
      3      -2.4518      1.00000
      4      -1.0011      1.00000
      5      -0.7294      1.00000
      6      -0.0400      1.00000
      7       1.3030      1.00000
      8       2.2210      1.00000
      9       3.2943      0.36986
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2563     -0.00000
     13       7.1446     -0.00000
     14       7.7506     -0.00000
     15       8.1624     -0.00000
     16       8.5804     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7657      1.00000
      2      -3.7974      1.00000
      3      -2.4518      1.00000
      4      -1.0011      1.00000
      5      -0.7294      1.00000
      6      -0.0400      1.00000
      7       1.3030      1.00000
      8       2.2210      1.00000
      9       3.2943      0.36987
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2563     -0.00000
     13       7.1446     -0.00000
     14       7.7506     -0.00000
     15       8.1624     -0.00000
     16       8.5803     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7657      1.00000
      2      -3.7974      1.00000
      3      -2.4518      1.00000
      4      -1.0011      1.00000
      5      -0.7294      1.00000
      6      -0.0400      1.00000
      7       1.3030      1.00000
      8       2.2210      1.00000
      9       3.2943      0.36986
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2563     -0.00000
     13       7.1446     -0.00000
     14       7.7506     -0.00000
     15       8.1624     -0.00000
     16       8.5803     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7657      1.00000
      2      -3.7974      1.00000
      3      -2.4518      1.00000
      4      -1.0011      1.00000
      5      -0.7294      1.00000
      6      -0.0400      1.00000
      7       1.3030      1.00000
      8       2.2210      1.00000
      9       3.2943      0.36987
     10       4.4842     -0.00000
     11       5.4156     -0.00000
     12       6.2563     -0.00000
     13       7.1446     -0.00000
     14       7.7506     -0.00000
     15       8.1624     -0.00000
     16       8.5804     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2461      1.00000
      2      -4.2743      1.00000
      3      -2.9215      1.00000
      4      -1.1166      1.00000
      5       1.1269      1.00000
      6       2.0911      1.00000
      7       2.2620      1.00000
      8       3.0037      1.03474
      9       3.5160     -0.03521
     10       4.2558     -0.00000
     11       4.4929     -0.00000
     12       4.8552     -0.00000
     13       6.1865     -0.00000
     14       6.8302     -0.00000
     15       7.2321     -0.00000
     16       8.6856     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2461      1.00000
      2      -4.2743      1.00000
      3      -2.9215      1.00000
      4      -1.1166      1.00000
      5       1.1269      1.00000
      6       2.0911      1.00000
      7       2.2620      1.00000
      8       3.0037      1.03474
      9       3.5160     -0.03521
     10       4.2558     -0.00000
     11       4.4929     -0.00000
     12       4.8552     -0.00000
     13       6.1865     -0.00000
     14       6.8302     -0.00000
     15       7.2321     -0.00000
     16       8.7077     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2461      1.00000
      2      -4.2743      1.00000
      3      -2.9215      1.00000
      4      -1.1166      1.00000
      5       1.1269      1.00000
      6       2.0911      1.00000
      7       2.2620      1.00000
      8       3.0037      1.03474
      9       3.5160     -0.03521
     10       4.2558     -0.00000
     11       4.4929     -0.00000
     12       4.8552     -0.00000
     13       6.1865     -0.00000
     14       6.8302     -0.00000
     15       7.2321     -0.00000
     16       8.6803     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9434      1.00000
      3      -1.0257      1.00000
      4      -0.9630      1.00000
      5       0.1038      1.00000
      6       0.4681      1.00000
      7       1.7055      1.00000
      8       1.8797      1.00000
      9       2.5234      1.00000
     10       2.6102      1.00002
     11       4.2150     -0.00000
     12       5.0470     -0.00000
     13       5.2621     -0.00000
     14       6.1235     -0.00000
     15       7.0443     -0.00000
     16       7.3424     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9434      1.00000
      3      -1.0257      1.00000
      4      -0.9630      1.00000
      5       0.1038      1.00000
      6       0.4681      1.00000
      7       1.7055      1.00000
      8       1.8797      1.00000
      9       2.5234      1.00000
     10       2.6102      1.00002
     11       4.2150     -0.00000
     12       5.0470     -0.00000
     13       5.2621     -0.00000
     14       6.1235     -0.00000
     15       7.0443     -0.00000
     16       7.3424     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9606      1.00000
      2      -1.9434      1.00000
      3      -1.0257      1.00000
      4      -0.9630      1.00000
      5       0.1038      1.00000
      6       0.4681      1.00000
      7       1.7055      1.00000
      8       1.8797      1.00000
      9       2.5234      1.00000
     10       2.6102      1.00002
     11       4.2150     -0.00000
     12       5.0470     -0.00000
     13       5.2621     -0.00000
     14       6.1235     -0.00000
     15       7.0443     -0.00000
     16       7.3424     -0.00000
 Fermi energy:         3.2630176050

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8892      1.00000
      2      -9.9377      1.00000
      3      -8.6096      1.00000
      4      -6.7802      1.00000
      5      -4.3501      1.00000
      6      -1.6006      1.00000
      7       1.6067      1.00000
      8       4.5889     -0.00000
      9       5.4037     -0.00000
     10       7.9218     -0.00000
     11       7.9700     -0.00000
     12      11.8839      0.00000
     13      12.1712      0.00000
     14      16.0665      0.00000
     15      16.1857      0.00000
     16      16.3325      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4198      1.00000
      2      -9.4670      1.00000
      3      -8.1363      1.00000
      4      -6.3040      1.00000
      5      -3.8648      1.00000
      6      -1.1284      1.00000
      7       2.0843      1.00000
      8       4.9977     -0.00000
      9       5.7952     -0.00000
     10       8.2913     -0.00000
     11       8.3353     -0.00000
     12      11.3476      0.00000
     13      11.8738      0.00000
     14      12.2864      0.00000
     15      12.6820      0.00000
     16      13.2075      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4198      1.00000
      2      -9.4670      1.00000
      3      -8.1363      1.00000
      4      -6.3040      1.00000
      5      -3.8648      1.00000
      6      -1.1284      1.00000
      7       2.0843      1.00000
      8       4.9977     -0.00000
      9       5.7952     -0.00000
     10       8.2913     -0.00000
     11       8.3353     -0.00000
     12      11.3476      0.00000
     13      11.8738      0.00000
     14      12.2864      0.00000
     15      12.6820      0.00000
     16      13.2047      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.4198      1.00000
      2      -9.4670      1.00000
      3      -8.1363      1.00000
      4      -6.3040      1.00000
      5      -3.8648      1.00000
      6      -1.1284      1.00000
      7       2.0843      1.00000
      8       4.9977     -0.00000
      9       5.7952     -0.00000
     10       8.2913     -0.00000
     11       8.3353     -0.00000
     12      11.3476      0.00000
     13      11.8738      0.00000
     14      12.2864      0.00000
     15      12.6818      0.00000
     16      13.2001      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -8.0533      1.00000
      3      -6.7143      1.00000
      4      -4.8751      1.00000
      5      -2.4167      1.00000
      6       0.2752      1.00000
      7       3.4105      0.02717
      8       5.6573     -0.00000
      9       6.5348     -0.00000
     10       6.9164     -0.00000
     11       7.0440     -0.00000
     12       8.0849     -0.00000
     13       9.3918      0.00000
     14       9.5654      0.00000
     15       9.7949      0.00000
     16      11.5918      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -8.0533      1.00000
      3      -6.7143      1.00000
      4      -4.8751      1.00000
      5      -2.4167      1.00000
      6       0.2752      1.00000
      7       3.4105      0.02716
      8       5.6573     -0.00000
      9       6.5348     -0.00000
     10       6.9164     -0.00000
     11       7.0440     -0.00000
     12       8.0849     -0.00000
     13       9.3918      0.00000
     14       9.5654      0.00000
     15       9.7949      0.00000
     16      11.5800      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -8.0533      1.00000
      3      -6.7143      1.00000
      4      -4.8751      1.00000
      5      -2.4167      1.00000
      6       0.2752      1.00000
      7       3.4105      0.02717
      8       5.6573     -0.00000
      9       6.5348     -0.00000
     10       6.9164     -0.00000
     11       7.0440     -0.00000
     12       8.0849     -0.00000
     13       9.3918      0.00000
     14       9.5654      0.00000
     15       9.7949      0.00000
     16      11.7127      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6539      1.00000
      2      -5.6893      1.00000
      3      -4.3387      1.00000
      4      -2.5065      1.00000
      5      -0.1499      1.00000
      6       0.8812      1.00000
      7       1.8835      1.00000
      8       2.8449      1.00592
      9       3.4023      0.04145
     10       5.0504     -0.00000
     11       5.8031     -0.00000
     12       7.3048     -0.00000
     13       8.3105     -0.00000
     14       8.9371      0.00000
     15       9.5758      0.00000
     16      10.6060      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6539      1.00000
      2      -5.6893      1.00000
      3      -4.3387      1.00000
      4      -2.5065      1.00000
      5      -0.1499      1.00000
      6       0.8812      1.00000
      7       1.8835      1.00000
      8       2.8449      1.00592
      9       3.4023      0.04145
     10       5.0504     -0.00000
     11       5.8031     -0.00000
     12       7.3048     -0.00000
     13       8.3105     -0.00000
     14       8.9371      0.00000
     15       9.5758      0.00000
     16      10.6685      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6539      1.00000
      2      -5.6893      1.00000
      3      -4.3387      1.00000
      4      -2.5065      1.00000
      5      -0.1499      1.00000
      6       0.8812      1.00000
      7       1.8835      1.00000
      8       2.8449      1.00592
      9       3.4023      0.04145
     10       5.0504     -0.00000
     11       5.8031     -0.00000
     12       7.3048     -0.00000
     13       8.3105     -0.00000
     14       8.9371      0.00000
     15       9.5758      0.00000
     16      10.6056      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3263      1.00000
      3      -2.3875      1.00000
      4      -2.3790      1.00000
      5      -1.2677      1.00000
      6      -0.8860      1.00000
      7       0.6257      1.00000
      8       1.3579      1.00000
      9       3.3683      0.11495
     10       3.5259     -0.03434
     11       5.6607     -0.00000
     12       6.0112     -0.00000
     13       8.3970     -0.00000
     14       8.8510      0.00000
     15      10.2318      0.00000
     16      10.5146      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3263      1.00000
      3      -2.3875      1.00000
      4      -2.3790      1.00000
      5      -1.2677      1.00000
      6      -0.8860      1.00000
      7       0.6257      1.00000
      8       1.3579      1.00000
      9       3.3683      0.11495
     10       3.5259     -0.03434
     11       5.6607     -0.00000
     12       6.0112     -0.00000
     13       8.3970     -0.00000
     14       8.8510      0.00000
     15      10.2209      0.00000
     16      10.5143      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3458      1.00000
      2      -3.3263      1.00000
      3      -2.3875      1.00000
      4      -2.3790      1.00000
      5      -1.2677      1.00000
      6      -0.8860      1.00000
      7       0.6257      1.00000
      8       1.3579      1.00000
      9       3.3683      0.11496
     10       3.5259     -0.03434
     11       5.6607     -0.00000
     12       6.0112     -0.00000
     13       8.3970     -0.00000
     14       8.8510      0.00000
     15      10.3499      0.00000
     16      10.5498      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4809      1.00000
      2      -8.5250      1.00000
      3      -7.1889      1.00000
      4      -5.3517      1.00000
      5      -2.8978      1.00000
      6      -0.1881      1.00000
      7       3.0007      1.03448
      8       5.7627     -0.00000
      9       6.5596     -0.00000
     10       8.5603     -0.00000
     11       8.6741     -0.00000
     12       9.3313      0.00000
     13       9.4857      0.00000
     14       9.7257      0.00000
     15       9.9341      0.00000
     16      10.6436      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4809      1.00000
      2      -8.5250      1.00000
      3      -7.1889      1.00000
      4      -5.3517      1.00000
      5      -2.8978      1.00000
      6      -0.1881      1.00000
      7       3.0007      1.03448
      8       5.7627     -0.00000
      9       6.5596     -0.00000
     10       8.5603     -0.00000
     11       8.6741     -0.00000
     12       9.3313      0.00000
     13       9.4857      0.00000
     14       9.7257      0.00000
     15       9.9342      0.00000
     16      10.6606      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4809      1.00000
      2      -8.5250      1.00000
      3      -7.1889      1.00000
      4      -5.3517      1.00000
      5      -2.8978      1.00000
      6      -0.1881      1.00000
      7       3.0007      1.03448
      8       5.7627     -0.00000
      9       6.5596     -0.00000
     10       8.5603     -0.00000
     11       8.6741     -0.00000
     12       9.3313      0.00000
     13       9.4857      0.00000
     14       9.7257      0.00000
     15       9.9341      0.00000
     16      10.6468      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6001      1.00000
      2      -6.6373      1.00000
      3      -5.2905      1.00000
      4      -3.4506      1.00000
      5      -0.9974      1.00000
      6       1.6085      1.00000
      7       3.5582     -0.02878
      8       4.5363     -0.00000
      9       5.1499     -0.00000
     10       5.9403     -0.00000
     11       6.9408     -0.00000
     12       7.4276     -0.00000
     13       7.8209     -0.00000
     14       8.1567     -0.00000
     15       8.2601     -0.00000
     16       9.3074      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6001      1.00000
      2      -6.6373      1.00000
      3      -5.2905      1.00000
      4      -3.4506      1.00000
      5      -0.9974      1.00000
      6       1.6085      1.00000
      7       3.5582     -0.02878
      8       4.5363     -0.00000
      9       5.1499     -0.00000
     10       5.9403     -0.00000
     11       6.9408     -0.00000
     12       7.4276     -0.00000
     13       7.8209     -0.00000
     14       8.1566     -0.00000
     15       8.2601     -0.00000
     16       9.2950      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6001      1.00000
      2      -6.6373      1.00000
      3      -5.2905      1.00000
      4      -3.4506      1.00000
      5      -0.9974      1.00000
      6       1.6085      1.00000
      7       3.5582     -0.02878
      8       4.5363     -0.00000
      9       5.1499     -0.00000
     10       5.9403     -0.00000
     11       6.9408     -0.00000
     12       7.4276     -0.00000
     13       7.8209     -0.00000
     14       8.1567     -0.00000
     15       8.2601     -0.00000
     16       9.3820      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.6001      1.00000
      2      -6.6373      1.00000
      3      -5.2905      1.00000
      4      -3.4506      1.00000
      5      -0.9974      1.00000
      6       1.6085      1.00000
      7       3.5582     -0.02878
      8       4.5363     -0.00000
      9       5.1499     -0.00000
     10       5.9403     -0.00000
     11       6.9408     -0.00000
     12       7.4277     -0.00000
     13       7.8209     -0.00000
     14       8.1567     -0.00000
     15       8.2601     -0.00000
     16       9.2953      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.6001      1.00000
      2      -6.6373      1.00000
      3      -5.2905      1.00000
      4      -3.4506      1.00000
      5      -0.9974      1.00000
      6       1.6085      1.00000
      7       3.5582     -0.02878
      8       4.5363     -0.00000
      9       5.1499     -0.00000
     10       5.9403     -0.00000
     11       6.9408     -0.00000
     12       7.4276     -0.00000
     13       7.8209     -0.00000
     14       8.1567     -0.00000
     15       8.2601     -0.00000
     16       9.2952      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.6001      1.00000
      2      -6.6373      1.00000
      3      -5.2905      1.00000
      4      -3.4506      1.00000
      5      -0.9974      1.00000
      6       1.6085      1.00000
      7       3.5582     -0.02878
      8       4.5363     -0.00000
      9       5.1499     -0.00000
     10       5.9403     -0.00000
     11       6.9408     -0.00000
     12       7.4276     -0.00000
     13       7.8209     -0.00000
     14       8.1567     -0.00000
     15       8.2601     -0.00000
     16       9.3641      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7660      1.00000
      2      -3.7978      1.00000
      3      -2.4521      1.00000
      4      -1.0014      1.00000
      5      -0.7300      1.00000
      6      -0.0403      1.00000
      7       1.3027      1.00000
      8       2.2206      1.00000
      9       3.2934      0.37303
     10       4.4839     -0.00000
     11       5.4152     -0.00000
     12       6.2561     -0.00000
     13       7.1444     -0.00000
     14       7.7503     -0.00000
     15       8.1621     -0.00000
     16       8.5801     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7660      1.00000
      2      -3.7978      1.00000
      3      -2.4521      1.00000
      4      -1.0014      1.00000
      5      -0.7300      1.00000
      6      -0.0403      1.00000
      7       1.3027      1.00000
      8       2.2206      1.00000
      9       3.2934      0.37304
     10       4.4839     -0.00000
     11       5.4152     -0.00000
     12       6.2561     -0.00000
     13       7.1444     -0.00000
     14       7.7503     -0.00000
     15       8.1621     -0.00000
     16       8.5801     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7660      1.00000
      2      -3.7978      1.00000
      3      -2.4521      1.00000
      4      -1.0014      1.00000
      5      -0.7300      1.00000
      6      -0.0403      1.00000
      7       1.3027      1.00000
      8       2.2206      1.00000
      9       3.2934      0.37304
     10       4.4839     -0.00000
     11       5.4152     -0.00000
     12       6.2561     -0.00000
     13       7.1444     -0.00000
     14       7.7503     -0.00000
     15       8.1621     -0.00000
     16       8.5801     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7660      1.00000
      2      -3.7978      1.00000
      3      -2.4521      1.00000
      4      -1.0014      1.00000
      5      -0.7300      1.00000
      6      -0.0403      1.00000
      7       1.3027      1.00000
      8       2.2206      1.00000
      9       3.2934      0.37303
     10       4.4839     -0.00000
     11       5.4152     -0.00000
     12       6.2561     -0.00000
     13       7.1444     -0.00000
     14       7.7503     -0.00000
     15       8.1621     -0.00000
     16       8.5801     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7660      1.00000
      2      -3.7978      1.00000
      3      -2.4521      1.00000
      4      -1.0014      1.00000
      5      -0.7300      1.00000
      6      -0.0403      1.00000
      7       1.3027      1.00000
      8       2.2206      1.00000
      9       3.2934      0.37304
     10       4.4839     -0.00000
     11       5.4152     -0.00000
     12       6.2561     -0.00000
     13       7.1444     -0.00000
     14       7.7503     -0.00000
     15       8.1621     -0.00000
     16       8.5801     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7660      1.00000
      2      -3.7978      1.00000
      3      -2.4521      1.00000
      4      -1.0014      1.00000
      5      -0.7300      1.00000
      6      -0.0403      1.00000
      7       1.3027      1.00000
      8       2.2206      1.00000
      9       3.2934      0.37304
     10       4.4839     -0.00000
     11       5.4152     -0.00000
     12       6.2561     -0.00000
     13       7.1444     -0.00000
     14       7.7503     -0.00000
     15       8.1621     -0.00000
     16       8.5801     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2464      1.00000
      2      -4.2746      1.00000
      3      -2.9219      1.00000
      4      -1.1173      1.00000
      5       1.1266      1.00000
      6       2.0909      1.00000
      7       2.2618      1.00000
      8       3.0034      1.03472
      9       3.5157     -0.03522
     10       4.2556     -0.00000
     11       4.4925     -0.00000
     12       4.8548     -0.00000
     13       6.1860     -0.00000
     14       6.8296     -0.00000
     15       7.2318     -0.00000
     16       8.6760     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2464      1.00000
      2      -4.2746      1.00000
      3      -2.9219      1.00000
      4      -1.1173      1.00000
      5       1.1266      1.00000
      6       2.0909      1.00000
      7       2.2618      1.00000
      8       3.0034      1.03472
      9       3.5157     -0.03522
     10       4.2556     -0.00000
     11       4.4925     -0.00000
     12       4.8548     -0.00000
     13       6.1860     -0.00000
     14       6.8296     -0.00000
     15       7.2318     -0.00000
     16       8.6719     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2464      1.00000
      2      -4.2746      1.00000
      3      -2.9219      1.00000
      4      -1.1173      1.00000
      5       1.1266      1.00000
      6       2.0909      1.00000
      7       2.2618      1.00000
      8       3.0034      1.03472
      9       3.5157     -0.03522
     10       4.2556     -0.00000
     11       4.4925     -0.00000
     12       4.8548     -0.00000
     13       6.1860     -0.00000
     14       6.8296     -0.00000
     15       7.2318     -0.00000
     16       8.6691     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9609      1.00000
      2      -1.9437      1.00000
      3      -1.0260      1.00000
      4      -0.9633      1.00000
      5       0.1035      1.00000
      6       0.4678      1.00000
      7       1.7052      1.00000
      8       1.8792      1.00000
      9       2.5228      1.00000
     10       2.6099      1.00002
     11       4.2147     -0.00000
     12       5.0465     -0.00000
     13       5.2618     -0.00000
     14       6.1229     -0.00000
     15       7.0440     -0.00000
     16       7.3422     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9609      1.00000
      2      -1.9437      1.00000
      3      -1.0260      1.00000
      4      -0.9633      1.00000
      5       0.1035      1.00000
      6       0.4678      1.00000
      7       1.7052      1.00000
      8       1.8792      1.00000
      9       2.5228      1.00000
     10       2.6099      1.00002
     11       4.2147     -0.00000
     12       5.0465     -0.00000
     13       5.2618     -0.00000
     14       6.1229     -0.00000
     15       7.0440     -0.00000
     16       7.3422     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9609      1.00000
      2      -1.9437      1.00000
      3      -1.0260      1.00000
      4      -0.9633      1.00000
      5       0.1035      1.00000
      6       0.4678      1.00000
      7       1.7052      1.00000
      8       1.8792      1.00000
      9       2.5228      1.00000
     10       2.6099      1.00002
     11       4.2147     -0.00000
     12       5.0465     -0.00000
     13       5.2618     -0.00000
     14       6.1229     -0.00000
     15       7.0440     -0.00000
     16       7.3422     -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  -0.005  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.465   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   1.879   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.758   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.765   0.000
 -0.000  -0.000   0.000   0.000   5.465   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.768  23.497   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   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   1.879   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.765   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
115.645 -61.767  -0.000  -0.222  -0.000   0.000   0.000   0.000
-61.767  32.991   0.000   0.109   0.000  -0.000   0.001  -0.000
 -0.000   0.000   2.067   0.000  -0.000  -0.321  -0.000   0.000
 -0.222   0.109   0.000   1.707  -0.000  -0.000  -0.261   0.000
 -0.000   0.000  -0.000  -0.000   2.067   0.000   0.000  -0.321
  0.000  -0.000  -0.321  -0.000   0.000   0.050   0.000  -0.000
  0.000   0.001  -0.000  -0.261   0.000   0.000   0.040  -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
 -0.008   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     57.1014: real time     57.3092
    FORNL :  cpu time      0.2270: real time      0.2287
    FORCOR:  cpu time      1.2539: real time      1.2569
    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
 -----------------------------------------------------------------------------------------------
   0.133E-05 0.182E-05 0.181E+03   0.410E-13 0.251E-13 -.180E+03   -.194E-05 -.271E-05 -.971E+00
   -.103E-05 0.395E-05 0.925E+02   0.809E-14 0.117E-14 -.920E+02   0.159E-05 -.340E-05 -.427E+00
   0.477E-05 0.947E-06 -.230E+00   -.142E-12 -.785E-13 0.236E+00   -.638E-05 0.214E-07 0.364E-02
   0.168E-04 0.123E-05 -.929E+02   0.137E-12 0.784E-13 0.924E+02   -.191E-04 -.244E-05 0.489E+00
   0.415E-05 -.385E-05 -.180E+03   -.403E-13 -.227E-13 0.180E+03   -.449E-05 0.425E-05 0.894E+00
 -----------------------------------------------------------------------------------------------
   0.284E-04 0.483E-05 0.711E-02   0.439E-14 0.346E-14 -.853E-13   -.303E-04 -.428E-05 -.110E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.074159
      0.00000      0.00000      2.37401         0.000001      0.000000      0.009250
      1.42873      0.82488      4.68897        -0.000000      0.000001      0.009307
      2.85746      1.64976      7.00572        -0.000001     -0.000001      0.014242
      0.00000      0.00000      9.39630        -0.000000      0.000000      0.041360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000001     -0.004554


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.82940942 eV

  energy  without entropy=      -13.83158028  energy(sigma->0) =      -13.83013304
 
 d Force = 0.4805787E-03[ 0.471E-03, 0.490E-03]  d Energy = 0.5019383E-03-0.214E-04
 d Force = 0.1571201E+01[ 0.157E+01, 0.157E+01]  d Ewald  = 0.1571202E+01-0.235E-07


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


    POTLOK:  cpu time      1.2546: real time      1.2576


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


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

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.8428
 eigenvalue spectrum of G is 20.8428


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


    WAVPRE:  cpu time      0.0040: real time      0.0445
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0284: real time      0.0285
    POTLOK:  cpu time      1.2541: real time      1.2571
    EDDIAG:  cpu time     77.7023: real time     77.9932
    CHARGE:  cpu time      0.0992: real time      0.0997
 writing wavefunctions
     LOOP+:  cpu time   1087.7298: real time   1091.9667


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


    POTLOK:  cpu time      0.4587: real time      0.4601
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time     78.0873: real time     78.3784
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0995: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     79.4471: real time     79.8231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2875088E-01  (-0.1581268E-01)
 number of electron      15.0000000 magnetization      -0.0007999
 augmentation part       -0.0012471 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -692.01673941
  -exchange      EXHF   =        33.21573860
  -V(xc)+E(xc)   XCENC  =       -83.56485792
  PAW double counting   =     99317.03306555   -99216.06817525
  entropy T*S    EENTRO =         0.00106533
  eigenvalues    EBANDS =       -32.96558498
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80065282 eV

  energy without entropy =      -13.80171815  energy(sigma->0) =      -13.80100793
  exchange ACFDT corr.  =        -0.00509116  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.8006: real time      0.8022
    TRIAL :  cpu time     77.4529: real time     77.7407
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0996: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     78.8118: real time     79.1031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060031E-01  (-0.1148860E-01)
 number of electron      15.0000000 magnetization      -0.0008067
 augmentation part       -0.0011995 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.35311239
  -exchange      EXHF   =        33.20714469
  -V(xc)+E(xc)   XCENC  =       -83.56796296
  PAW double counting   =     99250.54079554   -99149.57578656
  entropy T*S    EENTRO =         0.00089217
  eigenvalues    EBANDS =       -34.62792202
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81125313 eV

  energy without entropy =      -13.81214530  energy(sigma->0) =      -13.81155052
  exchange ACFDT corr.  =        -0.00534781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.8001: real time      0.8017
    TRIAL :  cpu time     77.8561: real time     78.1465
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.2154: real time     79.5092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8809399E-02  (-0.7128039E-02)
 number of electron      15.0000000 magnetization      -0.0008143
 augmentation part       -0.0011584 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -689.41222328
  -exchange      EXHF   =        33.20011534
  -V(xc)+E(xc)   XCENC  =       -83.57051281
  PAW double counting   =     99204.72326365   -99103.75815322
  entropy T*S    EENTRO =         0.00094340
  eigenvalues    EBANDS =       -35.56796962
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82006253 eV

  energy without entropy =      -13.82100593  energy(sigma->0) =      -13.82037700
  exchange ACFDT corr.  =        -0.00548101  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7997: real time      0.8013
    TRIAL :  cpu time     78.0744: real time     78.3628
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1002: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     79.4332: real time     79.7252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5180225E-02  (-0.4028395E-02)
 number of electron      15.0000000 magnetization      -0.0008223
 augmentation part       -0.0011331 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -689.65241541
  -exchange      EXHF   =        33.19816649
  -V(xc)+E(xc)   XCENC  =       -83.57126894
  PAW double counting   =     99208.76481615   -99107.80002167
  entropy T*S    EENTRO =         0.00103078
  eigenvalues    EBANDS =       -35.32998803
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82524275 eV

  energy without entropy =      -13.82627353  energy(sigma->0) =      -13.82558635
  exchange ACFDT corr.  =        -0.00529369  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.8001: real time      0.8018
    TRIAL :  cpu time     77.7016: real time     77.9899
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.0608: real time     79.3526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2767393E-02  (-0.1659918E-02)
 number of electron      15.0000000 magnetization      -0.0008307
 augmentation part       -0.0011096 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.11684454
  -exchange      EXHF   =        33.19905215
  -V(xc)+E(xc)   XCENC  =       -83.57103498
  PAW double counting   =     99250.36158947   -99149.39700390
  entropy T*S    EENTRO =         0.00103890
  eigenvalues    EBANDS =       -34.86932437
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82801015 eV

  energy without entropy =      -13.82904905  energy(sigma->0) =      -13.82835645
  exchange ACFDT corr.  =        -0.00534696  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4583
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time     77.9069: real time     78.1999
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     79.2627: real time     79.5593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243783E-02  (-0.9908030E-03)
 number of electron      15.0000000 magnetization      -0.0008391
 augmentation part       -0.0010795 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.18684563
  -exchange      EXHF   =        33.20005091
  -V(xc)+E(xc)   XCENC  =       -83.57074660
  PAW double counting   =     99320.70397020   -99219.73969395
  entropy T*S    EENTRO =         0.00100312
  eigenvalues    EBANDS =       -34.80155301
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82925393 eV

  energy without entropy =      -13.83025705  energy(sigma->0) =      -13.82958830
  exchange ACFDT corr.  =        -0.00534473  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time     78.0188: real time     78.3113
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.3766: real time     79.6727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6560068E-03  (-0.4512319E-03)
 number of electron      15.0000000 magnetization      -0.0008474
 augmentation part       -0.0010428 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.03976722
  -exchange      EXHF   =        33.20055803
  -V(xc)+E(xc)   XCENC  =       -83.57059582
  PAW double counting   =     99407.16173552   -99306.19762826
  entropy T*S    EENTRO =         0.00098602
  eigenvalues    EBANDS =       -34.94974056
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82990994 eV

  energy without entropy =      -13.83089596  energy(sigma->0) =      -13.83023861
  exchange ACFDT corr.  =        -0.00538210  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time     77.4949: real time     77.7860
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     78.8527: real time     79.1475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3589944E-03  (-0.3211548E-03)
 number of electron      15.0000000 magnetization      -0.0008555
 augmentation part       -0.0010030 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.00608501
  -exchange      EXHF   =        33.20096502
  -V(xc)+E(xc)   XCENC  =       -83.57044857
  PAW double counting   =     99499.28940998   -99398.32534210
  entropy T*S    EENTRO =         0.00099258
  eigenvalues    EBANDS =       -34.98427951
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83026893 eV

  energy without entropy =      -13.83126151  energy(sigma->0) =      -13.83059979
  exchange ACFDT corr.  =        -0.00539984  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     77.7606: real time     78.0526
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1002: real time      0.1007
    --------------------------------------------
      LOOP:  cpu time     79.1178: real time     79.4133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2485409E-03  (-0.2074419E-03)
 number of electron      15.0000000 magnetization      -0.0008637
 augmentation part       -0.0009641 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.10080302
  -exchange      EXHF   =        33.20123478
  -V(xc)+E(xc)   XCENC  =       -83.57034067
  PAW double counting   =     99588.62359886   -99487.65948520
  entropy T*S    EENTRO =         0.00099337
  eigenvalues    EBANDS =       -34.89024005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83051747 eV

  energy without entropy =      -13.83151084  energy(sigma->0) =      -13.83084860
  exchange ACFDT corr.  =        -0.00539350  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     77.8262: real time     78.1174
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.1831: real time     79.4779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1589952E-03  (-0.1040412E-03)
 number of electron      15.0000000 magnetization      -0.0008718
 augmentation part       -0.0009300 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.15855767
  -exchange      EXHF   =        33.20115150
  -V(xc)+E(xc)   XCENC  =       -83.57036050
  PAW double counting   =     99669.66878631   -99568.70464773
  entropy T*S    EENTRO =         0.00097722
  eigenvalues    EBANDS =       -34.83256700
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83067647 eV

  energy without entropy =      -13.83165369  energy(sigma->0) =      -13.83100221
  exchange ACFDT corr.  =        -0.00539117  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4582
    SETDIJ:  cpu time      0.7990: real time      0.8007
    TRIAL :  cpu time     77.8627: real time     78.1564
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1000: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time     79.2203: real time     79.5176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8213444E-04  (-0.5922172E-04)
 number of electron      15.0000000 magnetization      -0.0008800
 augmentation part       -0.0009018 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.11955588
  -exchange      EXHF   =        33.20082344
  -V(xc)+E(xc)   XCENC  =       -83.57047187
  PAW double counting   =     99739.04270433   -99638.07855096
  entropy T*S    EENTRO =         0.00095828
  eigenvalues    EBANDS =       -34.87121012
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83075860 eV

  energy without entropy =      -13.83171688  energy(sigma->0) =      -13.83107803
  exchange ACFDT corr.  =        -0.00540436  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time     78.3461: real time     78.6384
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0996: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     79.7042: real time     80.0000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4242578E-04  (-0.2408005E-04)
 number of electron      15.0000000 magnetization      -0.0008882
 augmentation part       -0.0008784 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.06053585
  -exchange      EXHF   =        33.20055082
  -V(xc)+E(xc)   XCENC  =       -83.57056993
  PAW double counting   =     99797.66273643   -99696.69857343
  entropy T*S    EENTRO =         0.00094936
  eigenvalues    EBANDS =       -34.92989259
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83080103 eV

  energy without entropy =      -13.83175038  energy(sigma->0) =      -13.83111748
  exchange ACFDT corr.  =        -0.00542062  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     78.0440: real time     78.3362
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.4012: real time     79.6969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854341E-04  (-0.1291542E-04)
 number of electron      15.0000000 magnetization      -0.0008966
 augmentation part       -0.0008586 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.04986563
  -exchange      EXHF   =        33.20049811
  -V(xc)+E(xc)   XCENC  =       -83.57059501
  PAW double counting   =     99847.94202705   -99746.97787418
  entropy T*S    EENTRO =         0.00094796
  eigenvalues    EBANDS =       -34.94048450
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83081957 eV

  energy without entropy =      -13.83176753  energy(sigma->0) =      -13.83113556
  exchange ACFDT corr.  =        -0.00542813  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.8007: real time      0.8023
    TRIAL :  cpu time     77.6426: real time     77.9367
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.4918: real time     77.8233
    CHARGE:  cpu time      0.0997: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time    156.4934: real time    157.1226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9262350E-05  (-0.6603690E-05)
 number of electron      15.0000000 magnetization      -0.0009050
 augmentation part       -0.0008414 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.98314100
  -Hartree energ DENC   =      -690.07546840
  -exchange      EXHF   =        33.20064207
  -V(xc)+E(xc)   XCENC  =       -83.57057231
  PAW double counting   =     99891.25980785   -99790.29567132
  entropy T*S    EENTRO =         0.00094577
  eigenvalues    EBANDS =       -34.91497929
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83082883 eV

  energy without entropy =      -13.83177460  energy(sigma->0) =      -13.83114409
  exchange ACFDT corr.  =        -0.00542894  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0301


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8994       2 -69.7558       3 -69.8421       4 -69.7604       5 -69.9088
 
 
 
 E-fermi :   3.2624     XC(G=0):  -5.1307     alpha+bet : -8.9779

 Fermi energy:         3.2624079928

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8610      1.00000
      2      -9.9141      1.00000
      3      -8.5959      1.00000
      4      -6.7784      1.00000
      5      -4.3661      1.00000
      6      -1.6033      1.00000
      7       1.5802      1.00000
      8       4.5647     -0.00000
      9       5.3947     -0.00000
     10       7.9165     -0.00000
     11       7.9542     -0.00000
     12      11.8786      0.00000
     13      12.1592      0.00000
     14      16.0915      0.00000
     15      16.1249      0.00000
     16      16.1700      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3916      1.00000
      2      -9.4433      1.00000
      3      -8.1224      1.00000
      4      -6.3021      1.00000
      5      -3.8809      1.00000
      6      -1.1312      1.00000
      7       2.0577      1.00000
      8       4.9740     -0.00000
      9       5.7862     -0.00000
     10       8.2857     -0.00000
     11       8.3210     -0.00000
     12      11.3719      0.00000
     13      11.8885      0.00000
     14      12.2801      0.00000
     15      12.6791      0.00000
     16      13.2126      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3916      1.00000
      2      -9.4433      1.00000
      3      -8.1224      1.00000
      4      -6.3021      1.00000
      5      -3.8809      1.00000
      6      -1.1312      1.00000
      7       2.0577      1.00000
      8       4.9740     -0.00000
      9       5.7862     -0.00000
     10       8.2857     -0.00000
     11       8.3210     -0.00000
     12      11.3719      0.00000
     13      11.8885      0.00000
     14      12.2801      0.00000
     15      12.6791      0.00000
     16      13.2131      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3916      1.00000
      2      -9.4433      1.00000
      3      -8.1224      1.00000
      4      -6.3021      1.00000
      5      -3.8809      1.00000
      6      -1.1312      1.00000
      7       2.0577      1.00000
      8       4.9740     -0.00000
      9       5.7862     -0.00000
     10       8.2857     -0.00000
     11       8.3210     -0.00000
     12      11.3719      0.00000
     13      11.8885      0.00000
     14      12.2801      0.00000
     15      12.6790      0.00000
     16      13.2123      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9822      1.00000
      2      -8.0294      1.00000
      3      -6.7000      1.00000
      4      -4.8726      1.00000
      5      -2.4327      1.00000
      6       0.2728      1.00000
      7       3.3871      0.06623
      8       5.6650     -0.00000
      9       6.5300     -0.00000
     10       6.9347     -0.00000
     11       7.0374     -0.00000
     12       8.0987     -0.00000
     13       9.3872      0.00000
     14       9.5591      0.00000
     15       9.7896      0.00000
     16      11.5825      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9822      1.00000
      2      -8.0294      1.00000
      3      -6.7000      1.00000
      4      -4.8726      1.00000
      5      -2.4327      1.00000
      6       0.2728      1.00000
      7       3.3871      0.06623
      8       5.6650     -0.00000
      9       6.5300     -0.00000
     10       6.9347     -0.00000
     11       7.0374     -0.00000
     12       8.0987     -0.00000
     13       9.3872      0.00000
     14       9.5591      0.00000
     15       9.7896      0.00000
     16      11.5749      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9822      1.00000
      2      -8.0294      1.00000
      3      -6.7000      1.00000
      4      -4.8726      1.00000
      5      -2.4327      1.00000
      6       0.2728      1.00000
      7       3.3871      0.06623
      8       5.6650     -0.00000
      9       6.5301     -0.00000
     10       6.9347     -0.00000
     11       7.0374     -0.00000
     12       8.0987     -0.00000
     13       9.3872      0.00000
     14       9.5591      0.00000
     15       9.7896      0.00000
     16      11.5707      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6252      1.00000
      2      -5.6648      1.00000
      3      -4.3234      1.00000
      4      -2.5024      1.00000
      5      -0.1608      1.00000
      6       0.9068      1.00000
      7       1.9013      1.00000
      8       2.8477      1.00637
      9       3.4167      0.01619
     10       5.0556     -0.00000
     11       5.7795     -0.00000
     12       7.2912     -0.00000
     13       8.2883     -0.00000
     14       8.9288      0.00000
     15       9.5751      0.00000
     16      10.6347      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6252      1.00000
      2      -5.6648      1.00000
      3      -4.3234      1.00000
      4      -2.5024      1.00000
      5      -0.1608      1.00000
      6       0.9068      1.00000
      7       1.9013      1.00000
      8       2.8477      1.00637
      9       3.4167      0.01619
     10       5.0556     -0.00000
     11       5.7795     -0.00000
     12       7.2912     -0.00000
     13       8.2883     -0.00000
     14       8.9288      0.00000
     15       9.5751      0.00000
     16      10.6517      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6252      1.00000
      2      -5.6648      1.00000
      3      -4.3234      1.00000
      4      -2.5024      1.00000
      5      -0.1608      1.00000
      6       0.9068      1.00000
      7       1.9013      1.00000
      8       2.8477      1.00637
      9       3.4167      0.01619
     10       5.0556     -0.00000
     11       5.7795     -0.00000
     12       7.2912     -0.00000
     13       8.2883     -0.00000
     14       8.9288      0.00000
     15       9.5751      0.00000
     16      10.6313      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3170      1.00000
      2      -3.2976      1.00000
      3      -2.3626      1.00000
      4      -2.3537      1.00000
      5      -1.2498      1.00000
      6      -0.8710      1.00000
      7       0.6305      1.00000
      8       1.3615      1.00000
      9       3.3537      0.15136
     10       3.5110     -0.03536
     11       5.6601     -0.00000
     12       6.0080     -0.00000
     13       8.3731     -0.00000
     14       8.8353      0.00000
     15      10.2477      0.00000
     16      10.5113      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3170      1.00000
      2      -3.2976      1.00000
      3      -2.3626      1.00000
      4      -2.3537      1.00000
      5      -1.2498      1.00000
      6      -0.8710      1.00000
      7       0.6305      1.00000
      8       1.3615      1.00000
      9       3.3537      0.15135
     10       3.5110     -0.03536
     11       5.6601     -0.00000
     12       6.0080     -0.00000
     13       8.3731     -0.00000
     14       8.8353      0.00000
     15      10.2477      0.00000
     16      10.5106      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3170      1.00000
      2      -3.2976      1.00000
      3      -2.3626      1.00000
      4      -2.3537      1.00000
      5      -1.2498      1.00000
      6      -0.8710      1.00000
      7       0.6305      1.00000
      8       1.3615      1.00000
      9       3.3537      0.15134
     10       3.5110     -0.03536
     11       5.6601     -0.00000
     12       6.0080     -0.00000
     13       8.3731     -0.00000
     14       8.8353      0.00000
     15      10.2580      0.00000
     16      10.5144      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4525      1.00000
      2      -8.5012      1.00000
      3      -7.1747      1.00000
      4      -5.3494      1.00000
      5      -2.9139      1.00000
      6      -0.1907      1.00000
      7       2.9752      1.03072
      8       5.7413     -0.00000
      9       6.5511     -0.00000
     10       8.5699     -0.00000
     11       8.6883     -0.00000
     12       9.3392      0.00000
     13       9.4908      0.00000
     14       9.7442      0.00000
     15       9.9509      0.00000
     16      10.6587      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4525      1.00000
      2      -8.5012      1.00000
      3      -7.1747      1.00000
      4      -5.3494      1.00000
      5      -2.9139      1.00000
      6      -0.1907      1.00000
      7       2.9752      1.03072
      8       5.7413     -0.00000
      9       6.5511     -0.00000
     10       8.5699     -0.00000
     11       8.6883     -0.00000
     12       9.3392      0.00000
     13       9.4908      0.00000
     14       9.7442      0.00000
     15       9.9509      0.00000
     16      10.6599      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4525      1.00000
      2      -8.5012      1.00000
      3      -7.1747      1.00000
      4      -5.3494      1.00000
      5      -2.9139      1.00000
      6      -0.1907      1.00000
      7       2.9752      1.03072
      8       5.7413     -0.00000
      9       6.5511     -0.00000
     10       8.5699     -0.00000
     11       8.6883     -0.00000
     12       9.3392      0.00000
     13       9.4908      0.00000
     14       9.7441      0.00000
     15       9.9509      0.00000
     16      10.6588      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5715      1.00000
      2      -6.6131      1.00000
      3      -5.2757      1.00000
      4      -3.4474      1.00000
      5      -1.0127      1.00000
      6       1.6079      1.00000
      7       3.5781     -0.02370
      8       4.5495     -0.00000
      9       5.1440     -0.00000
     10       5.9548     -0.00000
     11       6.9508     -0.00000
     12       7.4346     -0.00000
     13       7.8184     -0.00000
     14       8.1596     -0.00000
     15       8.2614     -0.00000
     16       9.3009      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5715      1.00000
      2      -6.6131      1.00000
      3      -5.2757      1.00000
      4      -3.4474      1.00000
      5      -1.0127      1.00000
      6       1.6080      1.00000
      7       3.5781     -0.02370
      8       4.5495     -0.00000
      9       5.1440     -0.00000
     10       5.9548     -0.00000
     11       6.9508     -0.00000
     12       7.4346     -0.00000
     13       7.8184     -0.00000
     14       8.1596     -0.00000
     15       8.2614     -0.00000
     16       9.3010      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5715      1.00000
      2      -6.6131      1.00000
      3      -5.2757      1.00000
      4      -3.4474      1.00000
      5      -1.0127      1.00000
      6       1.6079      1.00000
      7       3.5781     -0.02370
      8       4.5495     -0.00000
      9       5.1440     -0.00000
     10       5.9548     -0.00000
     11       6.9508     -0.00000
     12       7.4346     -0.00000
     13       7.8184     -0.00000
     14       8.1596     -0.00000
     15       8.2614     -0.00000
     16       9.3010      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5715      1.00000
      2      -6.6131      1.00000
      3      -5.2757      1.00000
      4      -3.4474      1.00000
      5      -1.0127      1.00000
      6       1.6079      1.00000
      7       3.5781     -0.02370
      8       4.5495     -0.00000
      9       5.1440     -0.00000
     10       5.9548     -0.00000
     11       6.9508     -0.00000
     12       7.4346     -0.00000
     13       7.8184     -0.00000
     14       8.1597     -0.00000
     15       8.2614     -0.00000
     16       9.8560      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5715      1.00000
      2      -6.6131      1.00000
      3      -5.2757      1.00000
      4      -3.4474      1.00000
      5      -1.0127      1.00000
      6       1.6079      1.00000
      7       3.5781     -0.02370
      8       4.5495     -0.00000
      9       5.1440     -0.00000
     10       5.9548     -0.00000
     11       6.9508     -0.00000
     12       7.4346     -0.00000
     13       7.8184     -0.00000
     14       8.1596     -0.00000
     15       8.2614     -0.00000
     16       9.3009      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5715      1.00000
      2      -6.6131      1.00000
      3      -5.2757      1.00000
      4      -3.4474      1.00000
      5      -1.0127      1.00000
      6       1.6079      1.00000
      7       3.5781     -0.02370
      8       4.5495     -0.00000
      9       5.1440     -0.00000
     10       5.9548     -0.00000
     11       6.9508     -0.00000
     12       7.4346     -0.00000
     13       7.8184     -0.00000
     14       8.1596     -0.00000
     15       8.2614     -0.00000
     16       9.3011      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7372      1.00000
      2      -3.7729      1.00000
      3      -2.4362      1.00000
      4      -0.9734      1.00000
      5      -0.7215      1.00000
      6      -0.0189      1.00000
      7       1.3115      1.00000
      8       2.2131      1.00000
      9       3.2981      0.34804
     10       4.4836     -0.00000
     11       5.4096     -0.00000
     12       6.2722     -0.00000
     13       7.1537     -0.00000
     14       7.7403     -0.00000
     15       8.1568     -0.00000
     16       8.5910     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7372      1.00000
      2      -3.7729      1.00000
      3      -2.4362      1.00000
      4      -0.9734      1.00000
      5      -0.7215      1.00000
      6      -0.0189      1.00000
      7       1.3115      1.00000
      8       2.2131      1.00000
      9       3.2981      0.34804
     10       4.4836     -0.00000
     11       5.4096     -0.00000
     12       6.2722     -0.00000
     13       7.1536     -0.00000
     14       7.7403     -0.00000
     15       8.1568     -0.00000
     16       8.5910     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7372      1.00000
      2      -3.7729      1.00000
      3      -2.4362      1.00000
      4      -0.9734      1.00000
      5      -0.7215      1.00000
      6      -0.0189      1.00000
      7       1.3115      1.00000
      8       2.2131      1.00000
      9       3.2981      0.34803
     10       4.4836     -0.00000
     11       5.4096     -0.00000
     12       6.2722     -0.00000
     13       7.1537     -0.00000
     14       7.7403     -0.00000
     15       8.1568     -0.00000
     16       8.5910     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7372      1.00000
      2      -3.7729      1.00000
      3      -2.4362      1.00000
      4      -0.9734      1.00000
      5      -0.7215      1.00000
      6      -0.0189      1.00000
      7       1.3115      1.00000
      8       2.2131      1.00000
      9       3.2981      0.34804
     10       4.4836     -0.00000
     11       5.4096     -0.00000
     12       6.2722     -0.00000
     13       7.1536     -0.00000
     14       7.7403     -0.00000
     15       8.1568     -0.00000
     16       8.5910     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7372      1.00000
      2      -3.7729      1.00000
      3      -2.4362      1.00000
      4      -0.9734      1.00000
      5      -0.7215      1.00000
      6      -0.0189      1.00000
      7       1.3115      1.00000
      8       2.2131      1.00000
      9       3.2981      0.34803
     10       4.4836     -0.00000
     11       5.4096     -0.00000
     12       6.2722     -0.00000
     13       7.1537     -0.00000
     14       7.7403     -0.00000
     15       8.1568     -0.00000
     16       8.5910     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7372      1.00000
      2      -3.7729      1.00000
      3      -2.4362      1.00000
      4      -0.9734      1.00000
      5      -0.7215      1.00000
      6      -0.0189      1.00000
      7       1.3115      1.00000
      8       2.2131      1.00000
      9       3.2981      0.34804
     10       4.4836     -0.00000
     11       5.4096     -0.00000
     12       6.2722     -0.00000
     13       7.1537     -0.00000
     14       7.7403     -0.00000
     15       8.1568     -0.00000
     16       8.5910     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2176      1.00000
      2      -4.2499      1.00000
      3      -2.9064      1.00000
      4      -1.1124      1.00000
      5       1.1190      1.00000
      6       2.1178      1.00000
      7       2.2879      1.00000
      8       3.0244      1.03519
      9       3.5347     -0.03290
     10       4.2657     -0.00000
     11       4.5005     -0.00000
     12       4.8664     -0.00000
     13       6.1899     -0.00000
     14       6.8309     -0.00000
     15       7.2074     -0.00000
     16       8.6688     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2176      1.00000
      2      -4.2499      1.00000
      3      -2.9064      1.00000
      4      -1.1124      1.00000
      5       1.1190      1.00000
      6       2.1178      1.00000
      7       2.2879      1.00000
      8       3.0244      1.03519
      9       3.5347     -0.03290
     10       4.2657     -0.00000
     11       4.5005     -0.00000
     12       4.8664     -0.00000
     13       6.1899     -0.00000
     14       6.8309     -0.00000
     15       7.2074     -0.00000
     16       8.6870     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2176      1.00000
      2      -4.2499      1.00000
      3      -2.9064      1.00000
      4      -1.1124      1.00000
      5       1.1190      1.00000
      6       2.1178      1.00000
      7       2.2879      1.00000
      8       3.0244      1.03519
      9       3.5347     -0.03290
     10       4.2657     -0.00000
     11       4.5005     -0.00000
     12       4.8664     -0.00000
     13       6.1899     -0.00000
     14       6.8309     -0.00000
     15       7.2074     -0.00000
     16       8.6634     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9320      1.00000
      2      -1.9151      1.00000
      3      -1.0012      1.00000
      4      -0.9379      1.00000
      5       0.1214      1.00000
      6       0.4825      1.00000
      7       1.7328      1.00000
      8       1.8871      1.00000
      9       2.5292      1.00000
     10       2.6286      1.00004
     11       4.2190     -0.00000
     12       5.0342     -0.00000
     13       5.2528     -0.00000
     14       6.1246     -0.00000
     15       7.0424     -0.00000
     16       7.3389     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9320      1.00000
      2      -1.9151      1.00000
      3      -1.0012      1.00000
      4      -0.9379      1.00000
      5       0.1214      1.00000
      6       0.4825      1.00000
      7       1.7328      1.00000
      8       1.8871      1.00000
      9       2.5292      1.00000
     10       2.6286      1.00004
     11       4.2190     -0.00000
     12       5.0342     -0.00000
     13       5.2528     -0.00000
     14       6.1246     -0.00000
     15       7.0424     -0.00000
     16       7.3389     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9320      1.00000
      2      -1.9151      1.00000
      3      -1.0012      1.00000
      4      -0.9379      1.00000
      5       0.1214      1.00000
      6       0.4825      1.00000
      7       1.7328      1.00000
      8       1.8871      1.00000
      9       2.5292      1.00000
     10       2.6286      1.00004
     11       4.2190     -0.00000
     12       5.0342     -0.00000
     13       5.2528     -0.00000
     14       6.1246     -0.00000
     15       7.0424     -0.00000
     16       7.3389     -0.00000
 Fermi energy:         3.2624079928

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8613      1.00000
      2      -9.9145      1.00000
      3      -8.5962      1.00000
      4      -6.7790      1.00000
      5      -4.3665      1.00000
      6      -1.6036      1.00000
      7       1.5799      1.00000
      8       4.5645     -0.00000
      9       5.3946     -0.00000
     10       7.9164     -0.00000
     11       7.9540     -0.00000
     12      11.8785      0.00000
     13      12.1591      0.00000
     14      16.0920      0.00000
     15      16.1694      0.00000
     16      16.2942      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4437      1.00000
      3      -8.1227      1.00000
      4      -6.3027      1.00000
      5      -3.8812      1.00000
      6      -1.1315      1.00000
      7       2.0574      1.00000
      8       4.9738     -0.00000
      9       5.7862     -0.00000
     10       8.2856     -0.00000
     11       8.3209     -0.00000
     12      11.3716      0.00000
     13      11.8883      0.00000
     14      12.2800      0.00000
     15      12.6789      0.00000
     16      13.2162      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4437      1.00000
      3      -8.1227      1.00000
      4      -6.3027      1.00000
      5      -3.8812      1.00000
      6      -1.1315      1.00000
      7       2.0574      1.00000
      8       4.9738     -0.00000
      9       5.7862     -0.00000
     10       8.2856     -0.00000
     11       8.3209     -0.00000
     12      11.3716      0.00000
     13      11.8883      0.00000
     14      12.2800      0.00000
     15      12.6789      0.00000
     16      13.2145      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3919      1.00000
      2      -9.4437      1.00000
      3      -8.1227      1.00000
      4      -6.3027      1.00000
      5      -3.8812      1.00000
      6      -1.1315      1.00000
      7       2.0574      1.00000
      8       4.9738     -0.00000
      9       5.7862     -0.00000
     10       8.2856     -0.00000
     11       8.3209     -0.00000
     12      11.3716      0.00000
     13      11.8883      0.00000
     14      12.2800      0.00000
     15      12.6788      0.00000
     16      13.2116      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9826      1.00000
      2      -8.0297      1.00000
      3      -6.7004      1.00000
      4      -4.8733      1.00000
      5      -2.4330      1.00000
      6       0.2725      1.00000
      7       3.3868      0.06683
      8       5.6647     -0.00000
      9       6.5298     -0.00000
     10       6.9344     -0.00000
     11       7.0373     -0.00000
     12       8.0983     -0.00000
     13       9.3869      0.00000
     14       9.5589      0.00000
     15       9.7892      0.00000
     16      11.5812      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9826      1.00000
      2      -8.0297      1.00000
      3      -6.7004      1.00000
      4      -4.8733      1.00000
      5      -2.4330      1.00000
      6       0.2725      1.00000
      7       3.3868      0.06683
      8       5.6647     -0.00000
      9       6.5298     -0.00000
     10       6.9344     -0.00000
     11       7.0373     -0.00000
     12       8.0983     -0.00000
     13       9.3869      0.00000
     14       9.5589      0.00000
     15       9.7892      0.00000
     16      11.5701      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9826      1.00000
      2      -8.0297      1.00000
      3      -6.7004      1.00000
      4      -4.8733      1.00000
      5      -2.4330      1.00000
      6       0.2725      1.00000
      7       3.3868      0.06683
      8       5.6647     -0.00000
      9       6.5298     -0.00000
     10       6.9344     -0.00000
     11       7.0373     -0.00000
     12       8.0983     -0.00000
     13       9.3869      0.00000
     14       9.5589      0.00000
     15       9.7892      0.00000
     16      11.7285      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6256      1.00000
      2      -5.6652      1.00000
      3      -4.3238      1.00000
      4      -2.5032      1.00000
      5      -0.1613      1.00000
      6       0.9065      1.00000
      7       1.9010      1.00000
      8       2.8474      1.00633
      9       3.4162      0.01689
     10       5.0547     -0.00000
     11       5.7792     -0.00000
     12       7.2907     -0.00000
     13       8.2881     -0.00000
     14       8.9287      0.00000
     15       9.5748      0.00000
     16      10.6315      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6256      1.00000
      2      -5.6652      1.00000
      3      -4.3238      1.00000
      4      -2.5032      1.00000
      5      -0.1613      1.00000
      6       0.9065      1.00000
      7       1.9010      1.00000
      8       2.8474      1.00633
      9       3.4162      0.01689
     10       5.0547     -0.00000
     11       5.7792     -0.00000
     12       7.2907     -0.00000
     13       8.2881     -0.00000
     14       8.9287      0.00000
     15       9.5748      0.00000
     16      10.6647      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6256      1.00000
      2      -5.6652      1.00000
      3      -4.3238      1.00000
      4      -2.5032      1.00000
      5      -0.1613      1.00000
      6       0.9065      1.00000
      7       1.9010      1.00000
      8       2.8474      1.00633
      9       3.4162      0.01689
     10       5.0547     -0.00000
     11       5.7792     -0.00000
     12       7.2907     -0.00000
     13       8.2881     -0.00000
     14       8.9287      0.00000
     15       9.5748      0.00000
     16      10.6314      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3173      1.00000
      2      -3.2980      1.00000
      3      -2.3630      1.00000
      4      -2.3541      1.00000
      5      -1.2503      1.00000
      6      -0.8715      1.00000
      7       0.6298      1.00000
      8       1.3604      1.00000
      9       3.3529      0.15354
     10       3.5107     -0.03537
     11       5.6596     -0.00000
     12       6.0077     -0.00000
     13       8.3727     -0.00000
     14       8.8351      0.00000
     15      10.2482      0.00000
     16      10.5104      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3173      1.00000
      2      -3.2980      1.00000
      3      -2.3630      1.00000
      4      -2.3541      1.00000
      5      -1.2503      1.00000
      6      -0.8715      1.00000
      7       0.6298      1.00000
      8       1.3604      1.00000
      9       3.3529      0.15354
     10       3.5107     -0.03537
     11       5.6596     -0.00000
     12       6.0077     -0.00000
     13       8.3727     -0.00000
     14       8.8351      0.00000
     15      10.2475      0.00000
     16      10.5103      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3173      1.00000
      2      -3.2980      1.00000
      3      -2.3630      1.00000
      4      -2.3541      1.00000
      5      -1.2503      1.00000
      6      -0.8715      1.00000
      7       0.6298      1.00000
      8       1.3604      1.00000
      9       3.3529      0.15355
     10       3.5107     -0.03537
     11       5.6596     -0.00000
     12       6.0077     -0.00000
     13       8.3727     -0.00000
     14       8.8351      0.00000
     15      10.2732      0.00000
     16      10.5160      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4528      1.00000
      2      -8.5015      1.00000
      3      -7.1751      1.00000
      4      -5.3500      1.00000
      5      -2.9143      1.00000
      6      -0.1910      1.00000
      7       2.9749      1.03066
      8       5.7411     -0.00000
      9       6.5510     -0.00000
     10       8.5696     -0.00000
     11       8.6882     -0.00000
     12       9.3390      0.00000
     13       9.4905      0.00000
     14       9.7439      0.00000
     15       9.9507      0.00000
     16      10.6585      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4528      1.00000
      2      -8.5015      1.00000
      3      -7.1751      1.00000
      4      -5.3500      1.00000
      5      -2.9143      1.00000
      6      -0.1910      1.00000
      7       2.9749      1.03066
      8       5.7411     -0.00000
      9       6.5510     -0.00000
     10       8.5696     -0.00000
     11       8.6882     -0.00000
     12       9.3390      0.00000
     13       9.4905      0.00000
     14       9.7439      0.00000
     15       9.9508      0.00000
     16      10.6673      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4528      1.00000
      2      -8.5015      1.00000
      3      -7.1751      1.00000
      4      -5.3500      1.00000
      5      -2.9143      1.00000
      6      -0.1910      1.00000
      7       2.9749      1.03066
      8       5.7411     -0.00000
      9       6.5510     -0.00000
     10       8.5696     -0.00000
     11       8.6882     -0.00000
     12       9.3390      0.00000
     13       9.4905      0.00000
     14       9.7439      0.00000
     15       9.9507      0.00000
     16      10.6603      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5719      1.00000
      2      -6.6134      1.00000
      3      -5.2761      1.00000
      4      -3.4481      1.00000
      5      -1.0131      1.00000
      6       1.6076      1.00000
      7       3.5778     -0.02376
      8       4.5492     -0.00000
      9       5.1436     -0.00000
     10       5.9544     -0.00000
     11       6.9506     -0.00000
     12       7.4339     -0.00000
     13       7.8181     -0.00000
     14       8.1595     -0.00000
     15       8.2611     -0.00000
     16       9.3043      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5719      1.00000
      2      -6.6134      1.00000
      3      -5.2761      1.00000
      4      -3.4481      1.00000
      5      -1.0131      1.00000
      6       1.6076      1.00000
      7       3.5778     -0.02376
      8       4.5492     -0.00000
      9       5.1436     -0.00000
     10       5.9544     -0.00000
     11       6.9506     -0.00000
     12       7.4339     -0.00000
     13       7.8181     -0.00000
     14       8.1595     -0.00000
     15       8.2611     -0.00000
     16       9.3006      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5719      1.00000
      2      -6.6134      1.00000
      3      -5.2761      1.00000
      4      -3.4481      1.00000
      5      -1.0131      1.00000
      6       1.6076      1.00000
      7       3.5778     -0.02376
      8       4.5492     -0.00000
      9       5.1436     -0.00000
     10       5.9544     -0.00000
     11       6.9506     -0.00000
     12       7.4339     -0.00000
     13       7.8181     -0.00000
     14       8.1595     -0.00000
     15       8.2612     -0.00000
     16       9.3248      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5719      1.00000
      2      -6.6134      1.00000
      3      -5.2761      1.00000
      4      -3.4481      1.00000
      5      -1.0131      1.00000
      6       1.6076      1.00000
      7       3.5778     -0.02376
      8       4.5492     -0.00000
      9       5.1436     -0.00000
     10       5.9544     -0.00000
     11       6.9506     -0.00000
     12       7.4339     -0.00000
     13       7.8181     -0.00000
     14       8.1595     -0.00000
     15       8.2611     -0.00000
     16       9.3009      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5719      1.00000
      2      -6.6134      1.00000
      3      -5.2761      1.00000
      4      -3.4481      1.00000
      5      -1.0131      1.00000
      6       1.6076      1.00000
      7       3.5778     -0.02376
      8       4.5492     -0.00000
      9       5.1436     -0.00000
     10       5.9544     -0.00000
     11       6.9506     -0.00000
     12       7.4339     -0.00000
     13       7.8181     -0.00000
     14       8.1595     -0.00000
     15       8.2611     -0.00000
     16       9.3007      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5719      1.00000
      2      -6.6134      1.00000
      3      -5.2761      1.00000
      4      -3.4481      1.00000
      5      -1.0131      1.00000
      6       1.6076      1.00000
      7       3.5778     -0.02376
      8       4.5492     -0.00000
      9       5.1436     -0.00000
     10       5.9544     -0.00000
     11       6.9506     -0.00000
     12       7.4339     -0.00000
     13       7.8181     -0.00000
     14       8.1595     -0.00000
     15       8.2612     -0.00000
     16       9.3176      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7375      1.00000
      2      -3.7733      1.00000
      3      -2.4366      1.00000
      4      -0.9738      1.00000
      5      -0.7222      1.00000
      6      -0.0193      1.00000
      7       1.3111      1.00000
      8       2.2126      1.00000
      9       3.2971      0.35178
     10       4.4832     -0.00000
     11       5.4091     -0.00000
     12       6.2719     -0.00000
     13       7.1534     -0.00000
     14       7.7400     -0.00000
     15       8.1565     -0.00000
     16       8.5907     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7375      1.00000
      2      -3.7733      1.00000
      3      -2.4366      1.00000
      4      -0.9738      1.00000
      5      -0.7222      1.00000
      6      -0.0193      1.00000
      7       1.3111      1.00000
      8       2.2126      1.00000
      9       3.2971      0.35178
     10       4.4832     -0.00000
     11       5.4091     -0.00000
     12       6.2719     -0.00000
     13       7.1534     -0.00000
     14       7.7400     -0.00000
     15       8.1565     -0.00000
     16       8.5907     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7375      1.00000
      2      -3.7733      1.00000
      3      -2.4366      1.00000
      4      -0.9738      1.00000
      5      -0.7222      1.00000
      6      -0.0193      1.00000
      7       1.3111      1.00000
      8       2.2126      1.00000
      9       3.2971      0.35179
     10       4.4832     -0.00000
     11       5.4091     -0.00000
     12       6.2719     -0.00000
     13       7.1534     -0.00000
     14       7.7400     -0.00000
     15       8.1565     -0.00000
     16       8.5907     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7375      1.00000
      2      -3.7733      1.00000
      3      -2.4366      1.00000
      4      -0.9738      1.00000
      5      -0.7222      1.00000
      6      -0.0193      1.00000
      7       1.3111      1.00000
      8       2.2126      1.00000
      9       3.2971      0.35178
     10       4.4832     -0.00000
     11       5.4091     -0.00000
     12       6.2719     -0.00000
     13       7.1534     -0.00000
     14       7.7400     -0.00000
     15       8.1565     -0.00000
     16       8.5907     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7375      1.00000
      2      -3.7733      1.00000
      3      -2.4366      1.00000
      4      -0.9738      1.00000
      5      -0.7222      1.00000
      6      -0.0193      1.00000
      7       1.3111      1.00000
      8       2.2126      1.00000
      9       3.2971      0.35179
     10       4.4832     -0.00000
     11       5.4091     -0.00000
     12       6.2719     -0.00000
     13       7.1534     -0.00000
     14       7.7400     -0.00000
     15       8.1565     -0.00000
     16       8.5907     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7375      1.00000
      2      -3.7733      1.00000
      3      -2.4366      1.00000
      4      -0.9738      1.00000
      5      -0.7222      1.00000
      6      -0.0193      1.00000
      7       1.3111      1.00000
      8       2.2126      1.00000
      9       3.2971      0.35178
     10       4.4832     -0.00000
     11       5.4091     -0.00000
     12       6.2719     -0.00000
     13       7.1534     -0.00000
     14       7.7400     -0.00000
     15       8.1565     -0.00000
     16       8.5907     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2180      1.00000
      2      -4.2503      1.00000
      3      -2.9068      1.00000
      4      -1.1132      1.00000
      5       1.1186      1.00000
      6       2.1175      1.00000
      7       2.2875      1.00000
      8       3.0241      1.03521
      9       3.5345     -0.03294
     10       4.2655     -0.00000
     11       4.5000     -0.00000
     12       4.8660     -0.00000
     13       6.1893     -0.00000
     14       6.8301     -0.00000
     15       7.2071     -0.00000
     16       8.6596     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2180      1.00000
      2      -4.2503      1.00000
      3      -2.9068      1.00000
      4      -1.1132      1.00000
      5       1.1186      1.00000
      6       2.1175      1.00000
      7       2.2875      1.00000
      8       3.0241      1.03521
      9       3.5345     -0.03294
     10       4.2655     -0.00000
     11       4.5000     -0.00000
     12       4.8660     -0.00000
     13       6.1893     -0.00000
     14       6.8301     -0.00000
     15       7.2071     -0.00000
     16       8.6561     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.2180      1.00000
      2      -4.2503      1.00000
      3      -2.9068      1.00000
      4      -1.1132      1.00000
      5       1.1186      1.00000
      6       2.1175      1.00000
      7       2.2875      1.00000
      8       3.0241      1.03521
      9       3.5345     -0.03294
     10       4.2655     -0.00000
     11       4.5000     -0.00000
     12       4.8660     -0.00000
     13       6.1893     -0.00000
     14       6.8301     -0.00000
     15       7.2071     -0.00000
     16       8.6537     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9324      1.00000
      2      -1.9154      1.00000
      3      -1.0016      1.00000
      4      -0.9383      1.00000
      5       0.1209      1.00000
      6       0.4821      1.00000
      7       1.7325      1.00000
      8       1.8864      1.00000
      9       2.5284      1.00000
     10       2.6282      1.00004
     11       4.2186     -0.00000
     12       5.0337     -0.00000
     13       5.2524     -0.00000
     14       6.1238     -0.00000
     15       7.0420     -0.00000
     16       7.3387     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9324      1.00000
      2      -1.9154      1.00000
      3      -1.0016      1.00000
      4      -0.9383      1.00000
      5       0.1209      1.00000
      6       0.4821      1.00000
      7       1.7325      1.00000
      8       1.8864      1.00000
      9       2.5284      1.00000
     10       2.6282      1.00004
     11       4.2186     -0.00000
     12       5.0337     -0.00000
     13       5.2524     -0.00000
     14       6.1238     -0.00000
     15       7.0420     -0.00000
     16       7.3387     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9324      1.00000
      2      -1.9154      1.00000
      3      -1.0016      1.00000
      4      -0.9383      1.00000
      5       0.1209      1.00000
      6       0.4821      1.00000
      7       1.7325      1.00000
      8       1.8864      1.00000
      9       2.5284      1.00000
     10       2.6282      1.00004
     11       4.2186     -0.00000
     12       5.0337     -0.00000
     13       5.2524     -0.00000
     14       6.1238     -0.00000
     15       7.0420     -0.00000
     16       7.3387     -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  -0.005   0.000
 13.768  23.496  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.465   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   1.879   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.757   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.765   0.000
  0.000   0.000   0.000   0.000   5.465   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.768  23.496   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.465   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   1.879   0.000   0.000   5.465
  0.000   0.000   5.465   0.000   0.000  15.757   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.765   0.000
  0.000   0.000   0.000   0.000   5.465   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.678 -61.783  -0.000  -0.251  -0.000   0.000   0.005   0.000
-61.783  32.998   0.000   0.125   0.000  -0.000  -0.002  -0.000
 -0.000   0.000   2.062  -0.000   0.000  -0.320  -0.000   0.000
 -0.251   0.125  -0.000   1.694  -0.000  -0.000  -0.259   0.000
 -0.000   0.000   0.000  -0.000   2.062   0.000   0.000  -0.320
  0.000  -0.000  -0.320  -0.000   0.000   0.050   0.000  -0.000
  0.005  -0.002  -0.000  -0.259   0.000   0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.320  -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  -0.002   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     57.4339: real time     57.6746
    FORNL :  cpu time      0.2269: real time      0.2287
    FORCOR:  cpu time      1.2542: real time      1.2578
    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
 -----------------------------------------------------------------------------------------------
   -.156E-05 0.829E-05 0.180E+03   0.377E-13 0.231E-13 -.179E+03   0.661E-06 -.105E-04 -.902E+00
   0.832E-05 0.340E-05 0.922E+02   0.120E-13 0.976E-14 -.918E+02   -.886E-05 -.852E-06 -.432E+00
   0.179E-04 -.862E-05 -.757E-01   -.140E-12 -.769E-13 0.809E-01   -.207E-04 0.937E-05 -.556E-02
   0.309E-04 0.793E-05 -.923E+02   0.132E-12 0.696E-13 0.919E+02   -.326E-04 -.621E-05 0.440E+00
   0.616E-05 -.115E-04 -.180E+03   -.375E-13 -.221E-13 0.179E+03   -.645E-05 0.121E-04 0.866E+00
 -----------------------------------------------------------------------------------------------
   0.650E-04 -.719E-06 0.153E-01   0.439E-14 0.346E-14 -.568E-13   -.680E-04 0.393E-05 -.340E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000002     -0.031358
      0.00000      0.00000      2.38692         0.000000      0.000002      0.001381
      1.42873      0.82488      4.70904        -0.000003     -0.000001      0.003753
      2.85746      1.64976      7.03186        -0.000000      0.000001      0.003955
      0.00000      0.00000      9.42432         0.000002      0.000000      0.022268
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000004     -0.020303


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.83082883 eV

  energy  without entropy=      -13.83177460  energy(sigma->0) =      -13.83114409
 
 d Force = 0.1328935E-02[ 0.820E-03, 0.184E-02]  d Energy = 0.1419418E-02-0.905E-04
 d Force = 0.6250171E+01[ 0.623E+01, 0.627E+01]  d Ewald  = 0.6250173E+01-0.119E-05


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


    POTLOK:  cpu time      1.2559: real time      1.2597


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.254E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  37.4353
 eigenvalue spectrum of G is 37.4353


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


    WAVPRE:  cpu time      0.0039: real time      0.0648
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0284: real time      0.0285
    POTLOK:  cpu time      1.2526: real time      1.2557
    EDDIAG:  cpu time     77.4098: real time     77.6981
    CHARGE:  cpu time      0.0991: real time      0.0996
 writing wavefunctions
     LOOP+:  cpu time   1325.8601: real time   1331.2325


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


    POTLOK:  cpu time      0.4565: real time      0.4580
    SETDIJ:  cpu time      0.8002: real time      0.8019
    TRIAL :  cpu time     77.6995: real time     77.9898
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.0599: real time     79.4312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2281310E-01  (-0.1158749E-01)
 number of electron      15.0000000 magnetization      -0.0009586
 augmentation part       -0.0013814 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -686.19540073
  -exchange      EXHF   =        33.18192275
  -V(xc)+E(xc)   XCENC  =       -83.57644116
  PAW double counting   =     99290.27287750   -99189.30653235
  entropy T*S    EENTRO =        -0.00038541
  eigenvalues    EBANDS =       -33.20303322
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80800647 eV

  energy without entropy =      -13.80762106  energy(sigma->0) =      -13.80787800
  exchange ACFDT corr.  =        -0.00627912  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7998: real time      0.8014
    TRIAL :  cpu time     78.0894: real time     78.3804
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1020: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time     79.4507: real time     79.7453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8106733E-02  (-0.9013833E-02)
 number of electron      15.0000000 magnetization      -0.0009658
 augmentation part       -0.0013333 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.89450561
  -exchange      EXHF   =        33.17479143
  -V(xc)+E(xc)   XCENC  =       -83.57900712
  PAW double counting   =     99247.26230587   -99146.29579230
  entropy T*S    EENTRO =        -0.00055347
  eigenvalues    EBANDS =       -34.50223377
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81611321 eV

  energy without entropy =      -13.81555973  energy(sigma->0) =      -13.81592872
  exchange ACFDT corr.  =        -0.00650292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      0.8011: real time      0.8027
    TRIAL :  cpu time     77.9818: real time     78.2721
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.3434: real time     79.6372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6976053E-02  (-0.5489392E-02)
 number of electron      15.0000000 magnetization      -0.0009723
 augmentation part       -0.0012915 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.14685992
  -exchange      EXHF   =        33.16882838
  -V(xc)+E(xc)   XCENC  =       -83.58115033
  PAW double counting   =     99226.28986893   -99125.32335611
  entropy T*S    EENTRO =        -0.00053030
  eigenvalues    EBANDS =       -35.24858045
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82308926 eV

  energy without entropy =      -13.82255896  energy(sigma->0) =      -13.82291249
  exchange ACFDT corr.  =        -0.00663656  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     78.2638: real time     78.5555
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0995: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     79.6212: real time     79.9165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4041946E-02  (-0.3067764E-02)
 number of electron      15.0000000 magnetization      -0.0009808
 augmentation part       -0.0012632 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.31295677
  -exchange      EXHF   =        33.16705376
  -V(xc)+E(xc)   XCENC  =       -83.58182749
  PAW double counting   =     99246.53222064   -99145.56584786
  entropy T*S    EENTRO =        -0.00045784
  eigenvalues    EBANDS =       -35.08395689
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82713121 eV

  energy without entropy =      -13.82667336  energy(sigma->0) =      -13.82697859
  exchange ACFDT corr.  =        -0.00661462  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time     78.0499: real time     78.3401
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.4075: real time     79.7013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2142884E-02  (-0.1298065E-02)
 number of electron      15.0000000 magnetization      -0.0009891
 augmentation part       -0.0012378 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.66261750
  -exchange      EXHF   =        33.16772762
  -V(xc)+E(xc)   XCENC  =       -83.58165664
  PAW double counting   =     99297.93461068   -99196.96856570
  entropy T*S    EENTRO =        -0.00043972
  eigenvalues    EBANDS =       -34.73702841
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82927409 eV

  energy without entropy =      -13.82883437  energy(sigma->0) =      -13.82912752
  exchange ACFDT corr.  =        -0.00655963  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time     78.1003: real time     78.3913
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.4597: real time     79.7543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9733292E-03  (-0.7306797E-03)
 number of electron      15.0000000 magnetization      -0.0009966
 augmentation part       -0.0012075 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.72352728
  -exchange      EXHF   =        33.16860908
  -V(xc)+E(xc)   XCENC  =       -83.58140304
  PAW double counting   =     99369.97622931   -99269.01042954
  entropy T*S    EENTRO =        -0.00045773
  eigenvalues    EBANDS =       -34.67799993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83024742 eV

  energy without entropy =      -13.82978969  energy(sigma->0) =      -13.83009484
  exchange ACFDT corr.  =        -0.00655605  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4583
    SETDIJ:  cpu time      0.8011: real time      0.8027
    TRIAL :  cpu time     78.1244: real time     78.4134
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0995: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     79.4836: real time     79.7762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4944571E-03  (-0.3545995E-03)
 number of electron      15.0000000 magnetization      -0.0010053
 augmentation part       -0.0011725 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.62488551
  -exchange      EXHF   =        33.16911433
  -V(xc)+E(xc)   XCENC  =       -83.58124564
  PAW double counting   =     99453.25304156   -99352.28736318
  entropy T*S    EENTRO =        -0.00046655
  eigenvalues    EBANDS =       -34.77765942
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83074188 eV

  energy without entropy =      -13.83027532  energy(sigma->0) =      -13.83058636
  exchange ACFDT corr.  =        -0.00658242  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     77.8689: real time     78.1568
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.2263: real time     79.5178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2836795E-03  (-0.2459153E-03)
 number of electron      15.0000000 magnetization      -0.0010140
 augmentation part       -0.0011356 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.60841785
  -exchange      EXHF   =        33.16947960
  -V(xc)+E(xc)   XCENC  =       -83.58111446
  PAW double counting   =     99538.75506153   -99437.78947482
  entropy T*S    EENTRO =        -0.00046326
  eigenvalues    EBANDS =       -34.79480672
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83102556 eV

  energy without entropy =      -13.83056230  energy(sigma->0) =      -13.83087114
  exchange ACFDT corr.  =        -0.00659641  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time     78.0593: real time     78.3506
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1003: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     79.4175: real time     79.7124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1943549E-03  (-0.1624498E-03)
 number of electron      15.0000000 magnetization      -0.0010223
 augmentation part       -0.0010996 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.68007614
  -exchange      EXHF   =        33.16966334
  -V(xc)+E(xc)   XCENC  =       -83.58104128
  PAW double counting   =     99619.93967861   -99518.97400532
  entropy T*S    EENTRO =        -0.00046789
  eigenvalues    EBANDS =       -34.72368957
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83121991 eV

  energy without entropy =      -13.83075202  energy(sigma->0) =      -13.83106395
  exchange ACFDT corr.  =        -0.00659601  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time     77.6433: real time     77.9326
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.0003: real time     79.2931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1260458E-03  (-0.8338863E-04)
 number of electron      15.0000000 magnetization      -0.0010308
 augmentation part       -0.0010679 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.71743224
  -exchange      EXHF   =        33.16953833
  -V(xc)+E(xc)   XCENC  =       -83.58107742
  PAW double counting   =     99693.41150780   -99592.44577086
  entropy T*S    EENTRO =        -0.00048506
  eigenvalues    EBANDS =       -34.68635738
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83134596 eV

  energy without entropy =      -13.83086090  energy(sigma->0) =      -13.83118427
  exchange ACFDT corr.  =        -0.00660097  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time     78.1117: real time     78.4029
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.4681: real time     79.7628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6659211E-04  (-0.4631311E-04)
 number of electron      15.0000000 magnetization      -0.0010393
 augmentation part       -0.0010415 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.68235035
  -exchange      EXHF   =        33.16923866
  -V(xc)+E(xc)   XCENC  =       -83.58117910
  PAW double counting   =     99756.71482807   -99655.74912887
  entropy T*S    EENTRO =        -0.00050226
  eigenvalues    EBANDS =       -34.72104961
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83141255 eV

  energy without entropy =      -13.83091029  energy(sigma->0) =      -13.83124513
  exchange ACFDT corr.  =        -0.00661700  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time     78.4087: real time     78.7069
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0996: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     79.7656: real time     80.0675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3395163E-04  (-0.2015626E-04)
 number of electron      15.0000000 magnetization      -0.0010478
 augmentation part       -0.0010195 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.63693075
  -exchange      EXHF   =        33.16901286
  -V(xc)+E(xc)   XCENC  =       -83.58125952
  PAW double counting   =     99810.12612956   -99709.16041635
  entropy T*S    EENTRO =        -0.00051050
  eigenvalues    EBANDS =       -34.76619374
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83144650 eV

  energy without entropy =      -13.83093600  energy(sigma->0) =      -13.83127633
  exchange ACFDT corr.  =        -0.00663343  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     77.9916: real time     78.2902
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     79.3491: real time     79.6513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1570519E-04  (-0.1039660E-04)
 number of electron      15.0000000 magnetization      -0.0010563
 augmentation part       -0.0010010 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.63088032
  -exchange      EXHF   =        33.16897369
  -V(xc)+E(xc)   XCENC  =       -83.58127736
  PAW double counting   =     99855.83486390   -99754.86912722
  entropy T*S    EENTRO =        -0.00051282
  eigenvalues    EBANDS =       -34.77221810
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83146220 eV

  energy without entropy =      -13.83094939  energy(sigma->0) =      -13.83129127
  exchange ACFDT corr.  =        -0.00664202  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time     77.9036: real time     78.2000
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     77.3062: real time     77.5962
    CHARGE:  cpu time      0.0992: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time    156.5653: real time    157.1552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7729055E-05  (-0.5591957E-05)
 number of electron      15.0000000 magnetization      -0.0010649
 augmentation part       -0.0009849 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.43732946
  -Hartree energ DENC   =      -684.65137944
  -exchange      EXHF   =        33.16908318
  -V(xc)+E(xc)   XCENC  =       -83.58125905
  PAW double counting   =     99895.17426645   -99794.20853494
  entropy T*S    EENTRO =        -0.00051603
  eigenvalues    EBANDS =       -34.75180345
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83146993 eV

  energy without entropy =      -13.83095390  energy(sigma->0) =      -13.83129792
  exchange ACFDT corr.  =        -0.00664519  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0168


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.9048       2 -69.7533       3 -69.8387       4 -69.7567       5 -69.9095
 
 
 
 E-fermi :   3.2596     XC(G=0):  -5.1348     alpha+bet : -8.9779

 Fermi energy:         3.2596305430

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8355      1.00000
      2      -9.8936      1.00000
      3      -8.5838      1.00000
      4      -6.7778      1.00000
      5      -4.3809      1.00000
      6      -1.6063      1.00000
      7       1.5552      1.00000
      8       4.5426     -0.00000
      9       5.3865     -0.00000
     10       7.9115     -0.00000
     11       7.9396     -0.00000
     12      11.8738      0.00000
     13      12.1481      0.00000
     14      16.1143      0.00000
     15      16.1368      0.00000
     16      16.1715      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3661      1.00000
      2      -9.4227      1.00000
      3      -8.1103      1.00000
      4      -6.3013      1.00000
      5      -3.8957      1.00000
      6      -1.1342      1.00000
      7       2.0327      1.00000
      8       4.9522     -0.00000
      9       5.7781     -0.00000
     10       8.2799     -0.00000
     11       8.3083     -0.00000
     12      11.3939      0.00000
     13      11.9011      0.00000
     14      12.2742      0.00000
     15      12.6765      0.00000
     16      13.2229      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3661      1.00000
      2      -9.4227      1.00000
      3      -8.1103      1.00000
      4      -6.3013      1.00000
      5      -3.8957      1.00000
      6      -1.1342      1.00000
      7       2.0327      1.00000
      8       4.9522     -0.00000
      9       5.7781     -0.00000
     10       8.2799     -0.00000
     11       8.3083     -0.00000
     12      11.3939      0.00000
     13      11.9011      0.00000
     14      12.2742      0.00000
     15      12.6765      0.00000
     16      13.2232      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3661      1.00000
      2      -9.4227      1.00000
      3      -8.1103      1.00000
      4      -6.3013      1.00000
      5      -3.8957      1.00000
      6      -1.1342      1.00000
      7       2.0327      1.00000
      8       4.9522     -0.00000
      9       5.7781     -0.00000
     10       8.2799     -0.00000
     11       8.3083     -0.00000
     12      11.3939      0.00000
     13      11.9011      0.00000
     14      12.2742      0.00000
     15      12.6765      0.00000
     16      13.2227      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9566      1.00000
      2      -8.0084      1.00000
      3      -6.6875      1.00000
      4      -4.8713      1.00000
      5      -2.4474      1.00000
      6       0.2702      1.00000
      7       3.3649      0.11121
      8       5.6707     -0.00000
      9       6.5259     -0.00000
     10       6.9511     -0.00000
     11       7.0317     -0.00000
     12       8.1108     -0.00000
     13       9.3823      0.00000
     14       9.5532      0.00000
     15       9.7848      0.00000
     16      11.5719      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9566      1.00000
      2      -8.0084      1.00000
      3      -6.6875      1.00000
      4      -4.8713      1.00000
      5      -2.4474      1.00000
      6       0.2702      1.00000
      7       3.3649      0.11121
      8       5.6707     -0.00000
      9       6.5259     -0.00000
     10       6.9511     -0.00000
     11       7.0317     -0.00000
     12       8.1108     -0.00000
     13       9.3823      0.00000
     14       9.5532      0.00000
     15       9.7848      0.00000
     16      11.5655      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9566      1.00000
      2      -8.0084      1.00000
      3      -6.6875      1.00000
      4      -4.8713      1.00000
      5      -2.4474      1.00000
      6       0.2702      1.00000
      7       3.3649      0.11121
      8       5.6707     -0.00000
      9       6.5259     -0.00000
     10       6.9511     -0.00000
     11       7.0317     -0.00000
     12       8.1108     -0.00000
     13       9.3823      0.00000
     14       9.5532      0.00000
     15       9.7848      0.00000
     16      11.5620      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5993      1.00000
      2      -5.6433      1.00000
      3      -4.3100      1.00000
      4      -2.4995      1.00000
      5      -0.1711      1.00000
      6       0.9301      1.00000
      7       1.9170      1.00000
      8       2.8500      1.00692
      9       3.4293     -0.00232
     10       5.0596     -0.00000
     11       5.7577     -0.00000
     12       7.2789     -0.00000
     13       8.2680     -0.00000
     14       8.9212      0.00000
     15       9.5745      0.00000
     16      10.6569      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5993      1.00000
      2      -5.6433      1.00000
      3      -4.3100      1.00000
      4      -2.4995      1.00000
      5      -0.1711      1.00000
      6       0.9301      1.00000
      7       1.9170      1.00000
      8       2.8500      1.00692
      9       3.4293     -0.00232
     10       5.0596     -0.00000
     11       5.7577     -0.00000
     12       7.2789     -0.00000
     13       8.2680     -0.00000
     14       8.9212      0.00000
     15       9.5745      0.00000
     16      10.6662      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5993      1.00000
      2      -5.6433      1.00000
      3      -4.3100      1.00000
      4      -2.4995      1.00000
      5      -0.1711      1.00000
      6       0.9301      1.00000
      7       1.9170      1.00000
      8       2.8500      1.00692
      9       3.4293     -0.00232
     10       5.0596     -0.00000
     11       5.7577     -0.00000
     12       7.2789     -0.00000
     13       8.2680     -0.00000
     14       8.9212      0.00000
     15       9.5745      0.00000
     16      10.6555      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2908      1.00000
      2      -3.2717      1.00000
      3      -2.3406      1.00000
      4      -2.3314      1.00000
      5      -1.2338      1.00000
      6      -0.8580      1.00000
      7       0.6342      1.00000
      8       1.3639      1.00000
      9       3.3401      0.18502
     10       3.4978     -0.03534
     11       5.6593     -0.00000
     12       6.0051     -0.00000
     13       8.3513     -0.00000
     14       8.8208      0.00000
     15      10.2722      0.00000
     16      10.5073      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2908      1.00000
      2      -3.2717      1.00000
      3      -2.3406      1.00000
      4      -2.3314      1.00000
      5      -1.2338      1.00000
      6      -0.8580      1.00000
      7       0.6342      1.00000
      8       1.3639      1.00000
      9       3.3401      0.18501
     10       3.4977     -0.03534
     11       5.6593     -0.00000
     12       6.0051     -0.00000
     13       8.3513     -0.00000
     14       8.8208      0.00000
     15      10.2722      0.00000
     16      10.5069      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2908      1.00000
      2      -3.2717      1.00000
      3      -2.3406      1.00000
      4      -2.3314      1.00000
      5      -1.2338      1.00000
      6      -0.8580      1.00000
      7       0.6342      1.00000
      8       1.3639      1.00000
      9       3.3401      0.18500
     10       3.4978     -0.03534
     11       5.6593     -0.00000
     12       6.0051     -0.00000
     13       8.3513     -0.00000
     14       8.8208      0.00000
     15      10.2733      0.00000
     16      10.5081      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4269      1.00000
      2      -8.4803      1.00000
      3      -7.1623      1.00000
      4      -5.3483      1.00000
      5      -2.9287      1.00000
      6      -0.1935      1.00000
      7       2.9511      1.02612
      8       5.7215     -0.00000
      9       6.5434     -0.00000
     10       8.5775     -0.00000
     11       8.7006     -0.00000
     12       9.3468      0.00000
     13       9.4955      0.00000
     14       9.7610      0.00000
     15       9.9657      0.00000
     16      10.6723      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4269      1.00000
      2      -8.4803      1.00000
      3      -7.1623      1.00000
      4      -5.3483      1.00000
      5      -2.9287      1.00000
      6      -0.1935      1.00000
      7       2.9511      1.02612
      8       5.7215     -0.00000
      9       6.5434     -0.00000
     10       8.5775     -0.00000
     11       8.7006     -0.00000
     12       9.3468      0.00000
     13       9.4955      0.00000
     14       9.7610      0.00000
     15       9.9657      0.00000
     16      10.6729      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4269      1.00000
      2      -8.4803      1.00000
      3      -7.1623      1.00000
      4      -5.3483      1.00000
      5      -2.9287      1.00000
      6      -0.1935      1.00000
      7       2.9511      1.02612
      8       5.7215     -0.00000
      9       6.5434     -0.00000
     10       8.5775     -0.00000
     11       8.7006     -0.00000
     12       9.3468      0.00000
     13       9.4955      0.00000
     14       9.7610      0.00000
     15       9.9657      0.00000
     16      10.6723      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5457      1.00000
      2      -6.5918      1.00000
      3      -5.2627      1.00000
      4      -3.4453      1.00000
      5      -1.0266      1.00000
      6       1.6072      1.00000
      7       3.5957     -0.01912
      8       4.5600     -0.00000
      9       5.1391     -0.00000
     10       5.9677     -0.00000
     11       6.9589     -0.00000
     12       7.4402     -0.00000
     13       7.8159     -0.00000
     14       8.1612     -0.00000
     15       8.2644     -0.00000
     16       9.3059      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5457      1.00000
      2      -6.5918      1.00000
      3      -5.2627      1.00000
      4      -3.4453      1.00000
      5      -1.0266      1.00000
      6       1.6072      1.00000
      7       3.5957     -0.01912
      8       4.5600     -0.00000
      9       5.1391     -0.00000
     10       5.9677     -0.00000
     11       6.9589     -0.00000
     12       7.4402     -0.00000
     13       7.8159     -0.00000
     14       8.1612     -0.00000
     15       8.2644     -0.00000
     16       9.3059      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5457      1.00000
      2      -6.5918      1.00000
      3      -5.2627      1.00000
      4      -3.4453      1.00000
      5      -1.0266      1.00000
      6       1.6072      1.00000
      7       3.5957     -0.01912
      8       4.5600     -0.00000
      9       5.1391     -0.00000
     10       5.9677     -0.00000
     11       6.9589     -0.00000
     12       7.4402     -0.00000
     13       7.8159     -0.00000
     14       8.1612     -0.00000
     15       8.2644     -0.00000
     16       9.3059      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5457      1.00000
      2      -6.5918      1.00000
      3      -5.2627      1.00000
      4      -3.4453      1.00000
      5      -1.0266      1.00000
      6       1.6072      1.00000
      7       3.5957     -0.01912
      8       4.5600     -0.00000
      9       5.1391     -0.00000
     10       5.9677     -0.00000
     11       6.9589     -0.00000
     12       7.4402     -0.00000
     13       7.8159     -0.00000
     14       8.1612     -0.00000
     15       8.2645     -0.00000
     16       9.7915      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5457      1.00000
      2      -6.5918      1.00000
      3      -5.2627      1.00000
      4      -3.4453      1.00000
      5      -1.0266      1.00000
      6       1.6072      1.00000
      7       3.5957     -0.01912
      8       4.5600     -0.00000
      9       5.1391     -0.00000
     10       5.9677     -0.00000
     11       6.9589     -0.00000
     12       7.4402     -0.00000
     13       7.8159     -0.00000
     14       8.1612     -0.00000
     15       8.2644     -0.00000
     16       9.3059      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5457      1.00000
      2      -6.5918      1.00000
      3      -5.2627      1.00000
      4      -3.4453      1.00000
      5      -1.0266      1.00000
      6       1.6072      1.00000
      7       3.5957     -0.01912
      8       4.5600     -0.00000
      9       5.1391     -0.00000
     10       5.9677     -0.00000
     11       6.9589     -0.00000
     12       7.4402     -0.00000
     13       7.8159     -0.00000
     14       8.1612     -0.00000
     15       8.2644     -0.00000
     16       9.3060      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7111      1.00000
      2      -3.7510      1.00000
      3      -2.4221      1.00000
      4      -0.9482      1.00000
      5      -0.7144      1.00000
      6       0.0000      1.00000
      7       1.3189      1.00000
      8       2.2063      1.00000
      9       3.3017      0.32349
     10       4.4832     -0.00000
     11       5.4042     -0.00000
     12       6.2868     -0.00000
     13       7.1609     -0.00000
     14       7.7313     -0.00000
     15       8.1525     -0.00000
     16       8.6008     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7111      1.00000
      2      -3.7510      1.00000
      3      -2.4221      1.00000
      4      -0.9482      1.00000
      5      -0.7144      1.00000
      6       0.0000      1.00000
      7       1.3189      1.00000
      8       2.2063      1.00000
      9       3.3017      0.32349
     10       4.4832     -0.00000
     11       5.4042     -0.00000
     12       6.2868     -0.00000
     13       7.1609     -0.00000
     14       7.7313     -0.00000
     15       8.1525     -0.00000
     16       8.6008     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7111      1.00000
      2      -3.7510      1.00000
      3      -2.4221      1.00000
      4      -0.9482      1.00000
      5      -0.7144      1.00000
      6       0.0000      1.00000
      7       1.3189      1.00000
      8       2.2063      1.00000
      9       3.3017      0.32348
     10       4.4832     -0.00000
     11       5.4042     -0.00000
     12       6.2868     -0.00000
     13       7.1609     -0.00000
     14       7.7313     -0.00000
     15       8.1525     -0.00000
     16       8.6008     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7111      1.00000
      2      -3.7510      1.00000
      3      -2.4221      1.00000
      4      -0.9482      1.00000
      5      -0.7144      1.00000
      6       0.0000      1.00000
      7       1.3189      1.00000
      8       2.2063      1.00000
      9       3.3017      0.32349
     10       4.4832     -0.00000
     11       5.4042     -0.00000
     12       6.2868     -0.00000
     13       7.1609     -0.00000
     14       7.7313     -0.00000
     15       8.1525     -0.00000
     16       8.6008     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7111      1.00000
      2      -3.7510      1.00000
      3      -2.4221      1.00000
      4      -0.9482      1.00000
      5      -0.7144      1.00000
      6       0.0000      1.00000
      7       1.3189      1.00000
      8       2.2063      1.00000
      9       3.3017      0.32348
     10       4.4832     -0.00000
     11       5.4042     -0.00000
     12       6.2868     -0.00000
     13       7.1609     -0.00000
     14       7.7313     -0.00000
     15       8.1525     -0.00000
     16       8.6008     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7111      1.00000
      2      -3.7510      1.00000
      3      -2.4221      1.00000
      4      -0.9482      1.00000
      5      -0.7144      1.00000
      6       0.0000      1.00000
      7       1.3189      1.00000
      8       2.2063      1.00000
      9       3.3017      0.32349
     10       4.4832     -0.00000
     11       5.4042     -0.00000
     12       6.2868     -0.00000
     13       7.1609     -0.00000
     14       7.7313     -0.00000
     15       8.1525     -0.00000
     16       8.6008     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1916      1.00000
      2      -4.2281      1.00000
      3      -2.8927      1.00000
      4      -1.1087      1.00000
      5       1.1119      1.00000
      6       2.1423      1.00000
      7       2.3116      1.00000
      8       3.0433      1.03137
      9       3.5511     -0.02928
     10       4.2743     -0.00000
     11       4.5081     -0.00000
     12       4.8766     -0.00000
     13       6.1929     -0.00000
     14       6.8314     -0.00000
     15       7.1852     -0.00000
     16       8.6539     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1916      1.00000
      2      -4.2281      1.00000
      3      -2.8927      1.00000
      4      -1.1087      1.00000
      5       1.1119      1.00000
      6       2.1423      1.00000
      7       2.3116      1.00000
      8       3.0433      1.03137
      9       3.5511     -0.02928
     10       4.2743     -0.00000
     11       4.5081     -0.00000
     12       4.8766     -0.00000
     13       6.1929     -0.00000
     14       6.8314     -0.00000
     15       7.1852     -0.00000
     16       8.6686     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1916      1.00000
      2      -4.2281      1.00000
      3      -2.8927      1.00000
      4      -1.1087      1.00000
      5       1.1119      1.00000
      6       2.1423      1.00000
      7       2.3116      1.00000
      8       3.0433      1.03137
      9       3.5511     -0.02928
     10       4.2743     -0.00000
     11       4.5081     -0.00000
     12       4.8766     -0.00000
     13       6.1929     -0.00000
     14       6.8314     -0.00000
     15       7.1852     -0.00000
     16       8.6485     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9058      1.00000
      2      -1.8892      1.00000
      3      -0.9791      1.00000
      4      -0.9157      1.00000
      5       0.1374      1.00000
      6       0.4954      1.00000
      7       1.7578      1.00000
      8       1.8936      1.00000
      9       2.5344      1.00000
     10       2.6452      1.00006
     11       4.2225     -0.00000
     12       5.0226     -0.00000
     13       5.2449     -0.00000
     14       6.1256     -0.00000
     15       7.0408     -0.00000
     16       7.3361     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9058      1.00000
      2      -1.8892      1.00000
      3      -0.9791      1.00000
      4      -0.9157      1.00000
      5       0.1374      1.00000
      6       0.4954      1.00000
      7       1.7578      1.00000
      8       1.8936      1.00000
      9       2.5344      1.00000
     10       2.6452      1.00006
     11       4.2225     -0.00000
     12       5.0226     -0.00000
     13       5.2449     -0.00000
     14       6.1256     -0.00000
     15       7.0408     -0.00000
     16       7.3361     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9058      1.00000
      2      -1.8892      1.00000
      3      -0.9791      1.00000
      4      -0.9157      1.00000
      5       0.1374      1.00000
      6       0.4954      1.00000
      7       1.7578      1.00000
      8       1.8936      1.00000
      9       2.5344      1.00000
     10       2.6452      1.00006
     11       4.2225     -0.00000
     12       5.0226     -0.00000
     13       5.2449     -0.00000
     14       6.1256     -0.00000
     15       7.0408     -0.00000
     16       7.3361     -0.00000
 Fermi energy:         3.2596305430

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8359      1.00000
      2      -9.8940      1.00000
      3      -8.5842      1.00000
      4      -6.7785      1.00000
      5      -4.3813      1.00000
      6      -1.6066      1.00000
      7       1.5548      1.00000
      8       4.5424     -0.00000
      9       5.3864     -0.00000
     10       7.9114     -0.00000
     11       7.9394     -0.00000
     12      11.8737      0.00000
     13      12.1479      0.00000
     14      16.1154      0.00000
     15      16.1678      0.00000
     16      16.2692      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3665      1.00000
      2      -9.4231      1.00000
      3      -8.1107      1.00000
      4      -6.3020      1.00000
      5      -3.8961      1.00000
      6      -1.1345      1.00000
      7       2.0322      1.00000
      8       4.9519     -0.00000
      9       5.7780     -0.00000
     10       8.2798     -0.00000
     11       8.3081     -0.00000
     12      11.3936      0.00000
     13      11.9009      0.00000
     14      12.2741      0.00000
     15      12.6763      0.00000
     16      13.2249      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3665      1.00000
      2      -9.4231      1.00000
      3      -8.1107      1.00000
      4      -6.3020      1.00000
      5      -3.8961      1.00000
      6      -1.1345      1.00000
      7       2.0322      1.00000
      8       4.9519     -0.00000
      9       5.7780     -0.00000
     10       8.2798     -0.00000
     11       8.3081     -0.00000
     12      11.3936      0.00000
     13      11.9009      0.00000
     14      12.2741      0.00000
     15      12.6763      0.00000
     16      13.2239      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3665      1.00000
      2      -9.4231      1.00000
      3      -8.1107      1.00000
      4      -6.3020      1.00000
      5      -3.8961      1.00000
      6      -1.1345      1.00000
      7       2.0322      1.00000
      8       4.9519     -0.00000
      9       5.7780     -0.00000
     10       8.2798     -0.00000
     11       8.3081     -0.00000
     12      11.3936      0.00000
     13      11.9009      0.00000
     14      12.2740      0.00000
     15      12.6762      0.00000
     16      13.2222      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9570      1.00000
      2      -8.0088      1.00000
      3      -6.6879      1.00000
      4      -4.8721      1.00000
      5      -2.4479      1.00000
      6       0.2698      1.00000
      7       3.3645      0.11221
      8       5.6704     -0.00000
      9       6.5256     -0.00000
     10       6.9508     -0.00000
     11       7.0316     -0.00000
     12       8.1104     -0.00000
     13       9.3820      0.00000
     14       9.5528      0.00000
     15       9.7843      0.00000
     16      11.5707      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9570      1.00000
      2      -8.0088      1.00000
      3      -6.6879      1.00000
      4      -4.8721      1.00000
      5      -2.4479      1.00000
      6       0.2698      1.00000
      7       3.3645      0.11220
      8       5.6704     -0.00000
      9       6.5256     -0.00000
     10       6.9508     -0.00000
     11       7.0316     -0.00000
     12       8.1104     -0.00000
     13       9.3820      0.00000
     14       9.5528      0.00000
     15       9.7843      0.00000
     16      11.5613      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9570      1.00000
      2      -8.0088      1.00000
      3      -6.6879      1.00000
      4      -4.8721      1.00000
      5      -2.4479      1.00000
      6       0.2698      1.00000
      7       3.3645      0.11220
      8       5.6704     -0.00000
      9       6.5256     -0.00000
     10       6.9508     -0.00000
     11       7.0316     -0.00000
     12       8.1104     -0.00000
     13       9.3820      0.00000
     14       9.5528      0.00000
     15       9.7844      0.00000
     16      11.7395      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.6437      1.00000
      3      -4.3105      1.00000
      4      -2.5005      1.00000
      5      -0.1716      1.00000
      6       0.9297      1.00000
      7       1.9166      1.00000
      8       2.8496      1.00688
      9       3.4287     -0.00173
     10       5.0586     -0.00000
     11       5.7573     -0.00000
     12       7.2783     -0.00000
     13       8.2677     -0.00000
     14       8.9212      0.00000
     15       9.5741      0.00000
     16      10.6554      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.6437      1.00000
      3      -4.3105      1.00000
      4      -2.5005      1.00000
      5      -0.1716      1.00000
      6       0.9297      1.00000
      7       1.9166      1.00000
      8       2.8496      1.00688
      9       3.4287     -0.00173
     10       5.0586     -0.00000
     11       5.7573     -0.00000
     12       7.2783     -0.00000
     13       8.2677     -0.00000
     14       8.9212      0.00000
     15       9.5741      0.00000
     16      10.6745      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5997      1.00000
      2      -5.6437      1.00000
      3      -4.3105      1.00000
      4      -2.5005      1.00000
      5      -0.1716      1.00000
      6       0.9297      1.00000
      7       1.9166      1.00000
      8       2.8496      1.00688
      9       3.4287     -0.00172
     10       5.0586     -0.00000
     11       5.7573     -0.00000
     12       7.2783     -0.00000
     13       8.2677     -0.00000
     14       8.9212      0.00000
     15       9.5741      0.00000
     16      10.6554      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2912      1.00000
      2      -3.2721      1.00000
      3      -2.3410      1.00000
      4      -2.3319      1.00000
      5      -1.2343      1.00000
      6      -0.8585      1.00000
      7       0.6334      1.00000
      8       1.3627      1.00000
      9       3.3391      0.18793
     10       3.4974     -0.03533
     11       5.6587     -0.00000
     12       6.0048     -0.00000
     13       8.3508     -0.00000
     14       8.8205      0.00000
     15      10.2719      0.00000
     16      10.5066      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2912      1.00000
      2      -3.2721      1.00000
      3      -2.3410      1.00000
      4      -2.3319      1.00000
      5      -1.2343      1.00000
      6      -0.8585      1.00000
      7       0.6334      1.00000
      8       1.3627      1.00000
      9       3.3391      0.18793
     10       3.4974     -0.03533
     11       5.6587     -0.00000
     12       6.0048     -0.00000
     13       8.3508     -0.00000
     14       8.8205      0.00000
     15      10.2719      0.00000
     16      10.5066      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2912      1.00000
      2      -3.2721      1.00000
      3      -2.3410      1.00000
      4      -2.3319      1.00000
      5      -1.2343      1.00000
      6      -0.8585      1.00000
      7       0.6334      1.00000
      8       1.3627      1.00000
      9       3.3391      0.18794
     10       3.4974     -0.03533
     11       5.6587     -0.00000
     12       6.0048     -0.00000
     13       8.3508     -0.00000
     14       8.8205      0.00000
     15      10.2756      0.00000
     16      10.5098      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4273      1.00000
      2      -8.4807      1.00000
      3      -7.1627      1.00000
      4      -5.3491      1.00000
      5      -2.9292      1.00000
      6      -0.1939      1.00000
      7       2.9506      1.02603
      8       5.7213     -0.00000
      9       6.5433     -0.00000
     10       8.5772     -0.00000
     11       8.7005     -0.00000
     12       9.3465      0.00000
     13       9.4951      0.00000
     14       9.7607      0.00000
     15       9.9655      0.00000
     16      10.6719      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4273      1.00000
      2      -8.4807      1.00000
      3      -7.1627      1.00000
      4      -5.3491      1.00000
      5      -2.9292      1.00000
      6      -0.1939      1.00000
      7       2.9506      1.02603
      8       5.7213     -0.00000
      9       6.5433     -0.00000
     10       8.5772     -0.00000
     11       8.7005     -0.00000
     12       9.3465      0.00000
     13       9.4951      0.00000
     14       9.7606      0.00000
     15       9.9655      0.00000
     16      10.6765      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4273      1.00000
      2      -8.4807      1.00000
      3      -7.1627      1.00000
      4      -5.3491      1.00000
      5      -2.9292      1.00000
      6      -0.1939      1.00000
      7       2.9506      1.02603
      8       5.7213     -0.00000
      9       6.5433     -0.00000
     10       8.5772     -0.00000
     11       8.7005     -0.00000
     12       9.3465      0.00000
     13       9.4951      0.00000
     14       9.7607      0.00000
     15       9.9655      0.00000
     16      10.6730      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5461      1.00000
      2      -6.5922      1.00000
      3      -5.2632      1.00000
      4      -3.4462      1.00000
      5      -1.0271      1.00000
      6       1.6068      1.00000
      7       3.5953     -0.01919
      8       4.5597     -0.00000
      9       5.1386     -0.00000
     10       5.9673     -0.00000
     11       6.9586     -0.00000
     12       7.4394     -0.00000
     13       7.8156     -0.00000
     14       8.1610     -0.00000
     15       8.2641     -0.00000
     16       9.3067      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5461      1.00000
      2      -6.5922      1.00000
      3      -5.2632      1.00000
      4      -3.4462      1.00000
      5      -1.0271      1.00000
      6       1.6068      1.00000
      7       3.5953     -0.01919
      8       4.5597     -0.00000
      9       5.1386     -0.00000
     10       5.9673     -0.00000
     11       6.9586     -0.00000
     12       7.4394     -0.00000
     13       7.8156     -0.00000
     14       8.1610     -0.00000
     15       8.2641     -0.00000
     16       9.3055      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5461      1.00000
      2      -6.5922      1.00000
      3      -5.2632      1.00000
      4      -3.4462      1.00000
      5      -1.0271      1.00000
      6       1.6068      1.00000
      7       3.5953     -0.01919
      8       4.5597     -0.00000
      9       5.1386     -0.00000
     10       5.9673     -0.00000
     11       6.9586     -0.00000
     12       7.4394     -0.00000
     13       7.8156     -0.00000
     14       8.1610     -0.00000
     15       8.2641     -0.00000
     16       9.3123      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5461      1.00000
      2      -6.5922      1.00000
      3      -5.2632      1.00000
      4      -3.4462      1.00000
      5      -1.0271      1.00000
      6       1.6068      1.00000
      7       3.5953     -0.01919
      8       4.5597     -0.00000
      9       5.1386     -0.00000
     10       5.9673     -0.00000
     11       6.9586     -0.00000
     12       7.4394     -0.00000
     13       7.8156     -0.00000
     14       8.1610     -0.00000
     15       8.2641     -0.00000
     16       9.3057      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5461      1.00000
      2      -6.5922      1.00000
      3      -5.2632      1.00000
      4      -3.4462      1.00000
      5      -1.0271      1.00000
      6       1.6068      1.00000
      7       3.5953     -0.01919
      8       4.5597     -0.00000
      9       5.1386     -0.00000
     10       5.9673     -0.00000
     11       6.9586     -0.00000
     12       7.4394     -0.00000
     13       7.8156     -0.00000
     14       8.1610     -0.00000
     15       8.2641     -0.00000
     16       9.3056      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5461      1.00000
      2      -6.5922      1.00000
      3      -5.2632      1.00000
      4      -3.4462      1.00000
      5      -1.0271      1.00000
      6       1.6068      1.00000
      7       3.5953     -0.01919
      8       4.5597     -0.00000
      9       5.1386     -0.00000
     10       5.9673     -0.00000
     11       6.9586     -0.00000
     12       7.4394     -0.00000
     13       7.8156     -0.00000
     14       8.1610     -0.00000
     15       8.2641     -0.00000
     16       9.3115      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7115      1.00000
      2      -3.7514      1.00000
      3      -2.4226      1.00000
      4      -0.9487      1.00000
      5      -0.7153      1.00000
      6      -0.0005      1.00000
      7       1.3185      1.00000
      8       2.2057      1.00000
      9       3.3006      0.32775
     10       4.4828     -0.00000
     11       5.4036     -0.00000
     12       6.2865     -0.00000
     13       7.1606     -0.00000
     14       7.7310     -0.00000
     15       8.1521     -0.00000
     16       8.6004     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7115      1.00000
      2      -3.7514      1.00000
      3      -2.4226      1.00000
      4      -0.9487      1.00000
      5      -0.7153      1.00000
      6      -0.0005      1.00000
      7       1.3185      1.00000
      8       2.2057      1.00000
      9       3.3006      0.32776
     10       4.4828     -0.00000
     11       5.4036     -0.00000
     12       6.2865     -0.00000
     13       7.1606     -0.00000
     14       7.7310     -0.00000
     15       8.1521     -0.00000
     16       8.6004     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7115      1.00000
      2      -3.7514      1.00000
      3      -2.4226      1.00000
      4      -0.9487      1.00000
      5      -0.7153      1.00000
      6      -0.0005      1.00000
      7       1.3185      1.00000
      8       2.2057      1.00000
      9       3.3006      0.32777
     10       4.4828     -0.00000
     11       5.4036     -0.00000
     12       6.2865     -0.00000
     13       7.1606     -0.00000
     14       7.7310     -0.00000
     15       8.1521     -0.00000
     16       8.6004     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7115      1.00000
      2      -3.7514      1.00000
      3      -2.4226      1.00000
      4      -0.9487      1.00000
      5      -0.7153      1.00000
      6      -0.0005      1.00000
      7       1.3185      1.00000
      8       2.2057      1.00000
      9       3.3006      0.32775
     10       4.4828     -0.00000
     11       5.4036     -0.00000
     12       6.2865     -0.00000
     13       7.1606     -0.00000
     14       7.7310     -0.00000
     15       8.1521     -0.00000
     16       8.6004     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7115      1.00000
      2      -3.7514      1.00000
      3      -2.4226      1.00000
      4      -0.9487      1.00000
      5      -0.7153      1.00000
      6      -0.0005      1.00000
      7       1.3185      1.00000
      8       2.2057      1.00000
      9       3.3006      0.32777
     10       4.4828     -0.00000
     11       5.4036     -0.00000
     12       6.2865     -0.00000
     13       7.1606     -0.00000
     14       7.7310     -0.00000
     15       8.1521     -0.00000
     16       8.6004     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7115      1.00000
      2      -3.7514      1.00000
      3      -2.4226      1.00000
      4      -0.9487      1.00000
      5      -0.7153      1.00000
      6      -0.0005      1.00000
      7       1.3185      1.00000
      8       2.2057      1.00000
      9       3.3006      0.32776
     10       4.4828     -0.00000
     11       5.4036     -0.00000
     12       6.2865     -0.00000
     13       7.1606     -0.00000
     14       7.7310     -0.00000
     15       8.1521     -0.00000
     16       8.6004     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1920      1.00000
      2      -4.2285      1.00000
      3      -2.8932      1.00000
      4      -1.1097      1.00000
      5       1.1114      1.00000
      6       2.1420      1.00000
      7       2.3112      1.00000
      8       3.0430      1.03147
      9       3.5508     -0.02935
     10       4.2740     -0.00000
     11       4.5075     -0.00000
     12       4.8761     -0.00000
     13       6.1921     -0.00000
     14       6.8305     -0.00000
     15       7.1848     -0.00000
     16       8.6450     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1920      1.00000
      2      -4.2285      1.00000
      3      -2.8932      1.00000
      4      -1.1097      1.00000
      5       1.1114      1.00000
      6       2.1420      1.00000
      7       2.3112      1.00000
      8       3.0430      1.03147
      9       3.5508     -0.02935
     10       4.2740     -0.00000
     11       4.5075     -0.00000
     12       4.8761     -0.00000
     13       6.1921     -0.00000
     14       6.8305     -0.00000
     15       7.1848     -0.00000
     16       8.6420     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1920      1.00000
      2      -4.2285      1.00000
      3      -2.8932      1.00000
      4      -1.1097      1.00000
      5       1.1114      1.00000
      6       2.1420      1.00000
      7       2.3112      1.00000
      8       3.0430      1.03147
      9       3.5508     -0.02935
     10       4.2740     -0.00000
     11       4.5075     -0.00000
     12       4.8761     -0.00000
     13       6.1921     -0.00000
     14       6.8305     -0.00000
     15       7.1848     -0.00000
     16       8.6400     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9062      1.00000
      2      -1.8896      1.00000
      3      -0.9795      1.00000
      4      -0.9161      1.00000
      5       0.1369      1.00000
      6       0.4950      1.00000
      7       1.7574      1.00000
      8       1.8929      1.00000
      9       2.5335      1.00000
     10       2.6447      1.00006
     11       4.2221     -0.00000
     12       5.0219     -0.00000
     13       5.2445     -0.00000
     14       6.1248     -0.00000
     15       7.0404     -0.00000
     16       7.3358     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9062      1.00000
      2      -1.8896      1.00000
      3      -0.9795      1.00000
      4      -0.9161      1.00000
      5       0.1369      1.00000
      6       0.4950      1.00000
      7       1.7574      1.00000
      8       1.8929      1.00000
      9       2.5335      1.00000
     10       2.6447      1.00006
     11       4.2221     -0.00000
     12       5.0219     -0.00000
     13       5.2445     -0.00000
     14       6.1248     -0.00000
     15       7.0404     -0.00000
     16       7.3358     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9062      1.00000
      2      -1.8896      1.00000
      3      -0.9795      1.00000
      4      -0.9161      1.00000
      5       0.1369      1.00000
      6       0.4950      1.00000
      7       1.7574      1.00000
      8       1.8929      1.00000
      9       2.5335      1.00000
     10       2.6447      1.00006
     11       4.2221     -0.00000
     12       5.0219     -0.00000
     13       5.2445     -0.00000
     14       6.1248     -0.00000
     15       7.0404     -0.00000
     16       7.3358     -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  -0.005  -0.000
 13.768  23.496  -0.000  -0.003   0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.465   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   1.879   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.757   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.764   0.000
 -0.000  -0.000   0.000   0.000   5.465   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.768  23.496  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.465   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   1.879   0.000  -0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.757  -0.000   0.000
 -0.005  -0.009   0.000   5.468  -0.000  -0.000  15.764  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.720 -61.805  -0.000  -0.273  -0.000   0.000   0.009   0.000
-61.805  33.009   0.000   0.137   0.000  -0.000  -0.004  -0.000
 -0.000   0.000   2.058  -0.000  -0.000  -0.319  -0.000   0.000
 -0.273   0.137  -0.000   1.685  -0.000  -0.000  -0.258   0.000
 -0.000   0.000  -0.000  -0.000   2.058   0.000   0.000  -0.319
  0.000  -0.000  -0.319  -0.000   0.000   0.050   0.000  -0.000
  0.009  -0.004  -0.000  -0.258   0.000   0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.319  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.010   0.005  -0.000   0.001   0.000   0.000  -0.000   0.000
  0.005  -0.003   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     57.5536: real time     57.7641
    FORNL :  cpu time      0.2267: real time      0.2285
    FORCOR:  cpu time      1.2540: real time      1.2571
    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
 -----------------------------------------------------------------------------------------------
   -.181E-05 0.640E-05 0.179E+03   0.426E-13 0.229E-13 -.178E+03   0.141E-05 -.825E-05 -.846E+00
   0.647E-05 0.524E-05 0.919E+02   0.788E-14 0.516E-14 -.915E+02   -.731E-05 -.307E-05 -.429E+00
   0.174E-04 -.627E-05 0.589E-01   -.140E-12 -.783E-13 -.552E-01   -.196E-04 0.628E-05 -.952E-02
   0.263E-04 0.692E-05 -.918E+02   0.135E-12 0.807E-13 0.914E+02   -.287E-04 -.606E-05 0.406E+00
   0.531E-05 -.843E-05 -.179E+03   -.410E-13 -.270E-13 0.178E+03   -.533E-05 0.901E-05 0.849E+00
 -----------------------------------------------------------------------------------------------
   0.561E-04 0.367E-05 0.127E-01   0.439E-14 0.346E-14 0.568E-13   -.596E-04 -.208E-05 -.293E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000002     -0.002334
      0.00000      0.00000      2.39807         0.000001      0.000002     -0.009052
      1.42873      0.82488      4.72672        -0.000002     -0.000001     -0.002082
      2.85746      1.64976      7.05471        -0.000001      0.000001      0.003790
      0.00000      0.00000      9.44933         0.000001      0.000000      0.009678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000002     -0.018068


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.83146993 eV

  energy  without entropy=      -13.83095390  energy(sigma->0) =      -13.83129792
 
 d Force = 0.4601251E-03[ 0.191E-03, 0.729E-03]  d Energy = 0.6411004E-03-0.181E-03
 d Force = 0.5545811E+01[ 0.553E+01, 0.556E+01]  d Ewald  = 0.5545812E+01-0.765E-06


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


    POTLOK:  cpu time      1.2543: real time      1.2573


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.937E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  37.0066
 eigenvalue spectrum of G is 37.0066


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


    WAVPRE:  cpu time      0.7521: real time      0.8784
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0290: real time      0.0291
    POTLOK:  cpu time      1.2559: real time      1.2589
    EDDIAG:  cpu time     77.5471: real time     77.8390
    CHARGE:  cpu time      0.0995: real time      0.1000
 writing wavefunctions
     LOOP+:  cpu time   1328.9512: real time   1334.2426


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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7998: real time      0.8014
    TRIAL :  cpu time     77.8474: real time     78.1390
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.2084: real time     79.5913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6006673E-04  (-0.5479231E-04)
 number of electron      15.0000000 magnetization      -0.0011216
 augmentation part       -0.0009896 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.00912622
  -Hartree energ DENC   =      -684.22924509
  -exchange      EXHF   =        33.16712073
  -V(xc)+E(xc)   XCENC  =       -83.58190053
  PAW double counting   =     99920.71859259   -99819.75277242
  entropy T*S    EENTRO =        -0.00066645
  eigenvalues    EBANDS =       -34.74303944
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83140214 eV

  energy without entropy =      -13.83073569  energy(sigma->0) =      -13.83117999
  exchange ACFDT corr.  =        -0.00678460  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.8009: real time      0.8025
    TRIAL :  cpu time     78.3655: real time     78.6642
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0999: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time     79.7254: real time     80.0275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3637854E-04  (-0.4569805E-04)
 number of electron      15.0000000 magnetization      -0.0011280
 augmentation part       -0.0009817 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.00912622
  -Hartree energ DENC   =      -684.24890386
  -exchange      EXHF   =        33.16698095
  -V(xc)+E(xc)   XCENC  =       -83.58194692
  PAW double counting   =     99931.59877261   -99830.63298534
  entropy T*S    EENTRO =        -0.00066890
  eigenvalues    EBANDS =       -34.72319998
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83143852 eV

  energy without entropy =      -13.83076962  energy(sigma->0) =      -13.83121555
  exchange ACFDT corr.  =        -0.00678260  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     78.4693: real time     78.7681
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.8272: real time     80.1295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3556767E-04  (-0.2592041E-04)
 number of electron      15.0000000 magnetization      -0.0011356
 augmentation part       -0.0009731 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.00912622
  -Hartree energ DENC   =      -684.24737953
  -exchange      EXHF   =        33.16677247
  -V(xc)+E(xc)   XCENC  =       -83.58201798
  PAW double counting   =     99948.22885898   -99847.26306240
  entropy T*S    EENTRO =        -0.00067452
  eigenvalues    EBANDS =       -34.72448718
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83147408 eV

  energy without entropy =      -13.83079956  energy(sigma->0) =      -13.83124924
  exchange ACFDT corr.  =        -0.00678486  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     78.5583: real time     78.8558
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.9156: real time     80.2166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1869235E-04  (-0.1525589E-04)
 number of electron      15.0000000 magnetization      -0.0011439
 augmentation part       -0.0009637 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.00912622
  -Hartree energ DENC   =      -684.22818023
  -exchange      EXHF   =        33.16660559
  -V(xc)+E(xc)   XCENC  =       -83.58207773
  PAW double counting   =     99967.73188192   -99866.76607333
  entropy T*S    EENTRO =        -0.00067836
  eigenvalues    EBANDS =       -34.74348495
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83149278 eV

  energy without entropy =      -13.83081442  energy(sigma->0) =      -13.83126666
  exchange ACFDT corr.  =        -0.00679045  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time     78.1698: real time     78.4668
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0995: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     79.5271: real time     79.8277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1059535E-04  (-0.6239957E-05)
 number of electron      15.0000000 magnetization      -0.0011525
 augmentation part       -0.0009538 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.00912622
  -Hartree energ DENC   =      -684.21762449
  -exchange      EXHF   =        33.16654889
  -V(xc)+E(xc)   XCENC  =       -83.58209903
  PAW double counting   =     99988.98290652   -99888.01710242
  entropy T*S    EENTRO =        -0.00067913
  eigenvalues    EBANDS =       -34.75396496
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83150337 eV

  energy without entropy =      -13.83082424  energy(sigma->0) =      -13.83127699
  exchange ACFDT corr.  =        -0.00679473  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7998: real time      0.8014
    TRIAL :  cpu time     78.0990: real time     78.3946
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.8173: real time     78.1106
    CHARGE:  cpu time      0.1002: real time      0.1007
    --------------------------------------------
      LOOP:  cpu time    157.2752: real time    157.8676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4787682E-05  (-0.4030065E-05)
 number of electron      15.0000000 magnetization      -0.0011613
 augmentation part       -0.0009440 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       386.00912622
  -Hartree energ DENC   =      -684.22402120
  -exchange      EXHF   =        33.16663630
  -V(xc)+E(xc)   XCENC  =       -83.58208554
  PAW double counting   =    100010.38068567   -99909.41491970
  entropy T*S    EENTRO =        -0.00067938
  eigenvalues    EBANDS =       -34.74758199
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83150816 eV

  energy without entropy =      -13.83082878  energy(sigma->0) =      -13.83128170
  exchange ACFDT corr.  =        -0.00679623  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0598


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.9110       2 -69.7573       3 -69.8388       4 -69.7533       5 -69.9042
 
 
 
 E-fermi :   3.2589     XC(G=0):  -5.1350     alpha+bet : -8.9779

 Fermi energy:         3.2589427545

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8341      1.00000
      2      -9.8931      1.00000
      3      -8.5837      1.00000
      4      -6.7779      1.00000
      5      -4.3824      1.00000
      6      -1.6069      1.00000
      7       1.5525      1.00000
      8       4.5413     -0.00000
      9       5.3871     -0.00000
     10       7.9114     -0.00000
     11       7.9391     -0.00000
     12      11.8740      0.00000
     13      12.1474      0.00000
     14      16.1154      0.00000
     15      16.1357      0.00000
     16      16.1665      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3646      1.00000
      2      -9.4222      1.00000
      3      -8.1101      1.00000
      4      -6.3014      1.00000
      5      -3.8972      1.00000
      6      -1.1348      1.00000
      7       2.0299      1.00000
      8       4.9508     -0.00000
      9       5.7787     -0.00000
     10       8.2798     -0.00000
     11       8.3079     -0.00000
     12      11.3952      0.00000
     13      11.9014      0.00000
     14      12.2741      0.00000
     15      12.6760      0.00000
     16      13.2230      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3646      1.00000
      2      -9.4222      1.00000
      3      -8.1101      1.00000
      4      -6.3014      1.00000
      5      -3.8972      1.00000
      6      -1.1348      1.00000
      7       2.0299      1.00000
      8       4.9508     -0.00000
      9       5.7787     -0.00000
     10       8.2798     -0.00000
     11       8.3079     -0.00000
     12      11.3952      0.00000
     13      11.9014      0.00000
     14      12.2741      0.00000
     15      12.6760      0.00000
     16      13.2232      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3646      1.00000
      2      -9.4222      1.00000
      3      -8.1101      1.00000
      4      -6.3014      1.00000
      5      -3.8972      1.00000
      6      -1.1348      1.00000
      7       2.0299      1.00000
      8       4.9508     -0.00000
      9       5.7787     -0.00000
     10       8.2798     -0.00000
     11       8.3079     -0.00000
     12      11.3952      0.00000
     13      11.9014      0.00000
     14      12.2741      0.00000
     15      12.6760      0.00000
     16      13.2228      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9551      1.00000
      2      -8.0078      1.00000
      3      -6.6872      1.00000
      4      -4.8712      1.00000
      5      -2.4489      1.00000
      6       0.2696      1.00000
      7       3.3625      0.11754
      8       5.6709     -0.00000
      9       6.5258     -0.00000
     10       6.9514     -0.00000
     11       7.0323     -0.00000
     12       8.1111     -0.00000
     13       9.3823      0.00000
     14       9.5529      0.00000
     15       9.7845      0.00000
     16      11.5701      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9551      1.00000
      2      -8.0078      1.00000
      3      -6.6872      1.00000
      4      -4.8712      1.00000
      5      -2.4489      1.00000
      6       0.2696      1.00000
      7       3.3625      0.11754
      8       5.6709     -0.00000
      9       6.5258     -0.00000
     10       6.9514     -0.00000
     11       7.0323     -0.00000
     12       8.1111     -0.00000
     13       9.3823      0.00000
     14       9.5529      0.00000
     15       9.7845      0.00000
     16      11.5642      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9551      1.00000
      2      -8.0078      1.00000
      3      -6.6872      1.00000
      4      -4.8712      1.00000
      5      -2.4489      1.00000
      6       0.2696      1.00000
      7       3.3625      0.11754
      8       5.6709     -0.00000
      9       6.5258     -0.00000
     10       6.9514     -0.00000
     11       7.0323     -0.00000
     12       8.1111     -0.00000
     13       9.3823      0.00000
     14       9.5529      0.00000
     15       9.7845      0.00000
     16      11.5610      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5978      1.00000
      2      -5.6427      1.00000
      3      -4.3097      1.00000
      4      -2.4993      1.00000
      5      -0.1722      1.00000
      6       0.9314      1.00000
      7       1.9173      1.00000
      8       2.8498      1.00695
      9       3.4296     -0.00327
     10       5.0600     -0.00000
     11       5.7555     -0.00000
     12       7.2777     -0.00000
     13       8.2666     -0.00000
     14       8.9219      0.00000
     15       9.5742      0.00000
     16      10.6579      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5978      1.00000
      2      -5.6427      1.00000
      3      -4.3097      1.00000
      4      -2.4993      1.00000
      5      -0.1722      1.00000
      6       0.9314      1.00000
      7       1.9173      1.00000
      8       2.8498      1.00695
      9       3.4296     -0.00327
     10       5.0600     -0.00000
     11       5.7555     -0.00000
     12       7.2777     -0.00000
     13       8.2666     -0.00000
     14       8.9219      0.00000
     15       9.5742      0.00000
     16      10.6653      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5978      1.00000
      2      -5.6427      1.00000
      3      -4.3097      1.00000
      4      -2.4993      1.00000
      5      -0.1722      1.00000
      6       0.9314      1.00000
      7       1.9173      1.00000
      8       2.8498      1.00695
      9       3.4296     -0.00327
     10       5.0600     -0.00000
     11       5.7555     -0.00000
     12       7.2777     -0.00000
     13       8.2666     -0.00000
     14       8.9219      0.00000
     15       9.5742      0.00000
     16      10.6567      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2893      1.00000
      2      -3.2701      1.00000
      3      -2.3398      1.00000
      4      -2.3308      1.00000
      5      -1.2334      1.00000
      6      -0.8575      1.00000
      7       0.6345      1.00000
      8       1.3642      1.00000
      9       3.3390      0.18787
     10       3.4963     -0.03528
     11       5.6591     -0.00000
     12       6.0046     -0.00000
     13       8.3492     -0.00000
     14       8.8193      0.00000
     15      10.2735      0.00000
     16      10.5068      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2893      1.00000
      2      -3.2701      1.00000
      3      -2.3398      1.00000
      4      -2.3308      1.00000
      5      -1.2334      1.00000
      6      -0.8575      1.00000
      7       0.6345      1.00000
      8       1.3642      1.00000
      9       3.3390      0.18787
     10       3.4963     -0.03528
     11       5.6591     -0.00000
     12       6.0046     -0.00000
     13       8.3492     -0.00000
     14       8.8193      0.00000
     15      10.2735      0.00000
     16      10.5066      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2893      1.00000
      2      -3.2701      1.00000
      3      -2.3398      1.00000
      4      -2.3308      1.00000
      5      -1.2334      1.00000
      6      -0.8575      1.00000
      7       0.6345      1.00000
      8       1.3642      1.00000
      9       3.3390      0.18786
     10       3.4963     -0.03528
     11       5.6591     -0.00000
     12       6.0046     -0.00000
     13       8.3492     -0.00000
     14       8.8193      0.00000
     15      10.2741      0.00000
     16      10.5074      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4254      1.00000
      2      -8.4798      1.00000
      3      -7.1621      1.00000
      4      -5.3483      1.00000
      5      -2.9302      1.00000
      6      -0.1941      1.00000
      7       2.9485      1.02551
      8       5.7203     -0.00000
      9       6.5440     -0.00000
     10       8.5782     -0.00000
     11       8.7016     -0.00000
     12       9.3470      0.00000
     13       9.4955      0.00000
     14       9.7616      0.00000
     15       9.9663      0.00000
     16      10.6725      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4254      1.00000
      2      -8.4798      1.00000
      3      -7.1621      1.00000
      4      -5.3483      1.00000
      5      -2.9302      1.00000
      6      -0.1941      1.00000
      7       2.9485      1.02551
      8       5.7203     -0.00000
      9       6.5440     -0.00000
     10       8.5782     -0.00000
     11       8.7016     -0.00000
     12       9.3470      0.00000
     13       9.4955      0.00000
     14       9.7616      0.00000
     15       9.9663      0.00000
     16      10.6730      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4254      1.00000
      2      -8.4798      1.00000
      3      -7.1621      1.00000
      4      -5.3483      1.00000
      5      -2.9302      1.00000
      6      -0.1941      1.00000
      7       2.9485      1.02551
      8       5.7203     -0.00000
      9       6.5440     -0.00000
     10       8.5782     -0.00000
     11       8.7016     -0.00000
     12       9.3470      0.00000
     13       9.4955      0.00000
     14       9.7616      0.00000
     15       9.9663      0.00000
     16      10.6726      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5442      1.00000
      2      -6.5912      1.00000
      3      -5.2625      1.00000
      4      -3.4452      1.00000
      5      -1.0280      1.00000
      6       1.6068      1.00000
      7       3.5965     -0.01881
      8       4.5600     -0.00000
      9       5.1380     -0.00000
     10       5.9681     -0.00000
     11       6.9593     -0.00000
     12       7.4406     -0.00000
     13       7.8157     -0.00000
     14       8.1617     -0.00000
     15       8.2646     -0.00000
     16       9.3058      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5442      1.00000
      2      -6.5912      1.00000
      3      -5.2625      1.00000
      4      -3.4452      1.00000
      5      -1.0280      1.00000
      6       1.6068      1.00000
      7       3.5965     -0.01881
      8       4.5600     -0.00000
      9       5.1380     -0.00000
     10       5.9681     -0.00000
     11       6.9593     -0.00000
     12       7.4406     -0.00000
     13       7.8157     -0.00000
     14       8.1617     -0.00000
     15       8.2646     -0.00000
     16       9.3058      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5442      1.00000
      2      -6.5912      1.00000
      3      -5.2625      1.00000
      4      -3.4452      1.00000
      5      -1.0280      1.00000
      6       1.6068      1.00000
      7       3.5965     -0.01881
      8       4.5600     -0.00000
      9       5.1380     -0.00000
     10       5.9681     -0.00000
     11       6.9593     -0.00000
     12       7.4406     -0.00000
     13       7.8157     -0.00000
     14       8.1617     -0.00000
     15       8.2646     -0.00000
     16       9.3058      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5442      1.00000
      2      -6.5912      1.00000
      3      -5.2625      1.00000
      4      -3.4452      1.00000
      5      -1.0280      1.00000
      6       1.6068      1.00000
      7       3.5965     -0.01881
      8       4.5600     -0.00000
      9       5.1380     -0.00000
     10       5.9681     -0.00000
     11       6.9593     -0.00000
     12       7.4406     -0.00000
     13       7.8157     -0.00000
     14       8.1618     -0.00000
     15       8.2646     -0.00000
     16       9.7697      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5442      1.00000
      2      -6.5912      1.00000
      3      -5.2625      1.00000
      4      -3.4452      1.00000
      5      -1.0280      1.00000
      6       1.6068      1.00000
      7       3.5965     -0.01881
      8       4.5600     -0.00000
      9       5.1380     -0.00000
     10       5.9681     -0.00000
     11       6.9593     -0.00000
     12       7.4406     -0.00000
     13       7.8157     -0.00000
     14       8.1617     -0.00000
     15       8.2646     -0.00000
     16       9.3058      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5442      1.00000
      2      -6.5912      1.00000
      3      -5.2625      1.00000
      4      -3.4452      1.00000
      5      -1.0280      1.00000
      6       1.6068      1.00000
      7       3.5965     -0.01881
      8       4.5600     -0.00000
      9       5.1380     -0.00000
     10       5.9681     -0.00000
     11       6.9593     -0.00000
     12       7.4406     -0.00000
     13       7.8157     -0.00000
     14       8.1617     -0.00000
     15       8.2646     -0.00000
     16       9.3059      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7096      1.00000
      2      -3.7503      1.00000
      3      -2.4217      1.00000
      4      -0.9467      1.00000
      5      -0.7139      1.00000
      6       0.0006      1.00000
      7       1.3189      1.00000
      8       2.2055      1.00000
      9       3.3020      0.31992
     10       4.4829     -0.00000
     11       5.4035     -0.00000
     12       6.2875     -0.00000
     13       7.1609     -0.00000
     14       7.7302     -0.00000
     15       8.1516     -0.00000
     16       8.6009     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7096      1.00000
      2      -3.7503      1.00000
      3      -2.4217      1.00000
      4      -0.9467      1.00000
      5      -0.7139      1.00000
      6       0.0006      1.00000
      7       1.3189      1.00000
      8       2.2055      1.00000
      9       3.3020      0.31992
     10       4.4829     -0.00000
     11       5.4035     -0.00000
     12       6.2875     -0.00000
     13       7.1608     -0.00000
     14       7.7302     -0.00000
     15       8.1516     -0.00000
     16       8.6009     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7096      1.00000
      2      -3.7503      1.00000
      3      -2.4217      1.00000
      4      -0.9467      1.00000
      5      -0.7139      1.00000
      6       0.0006      1.00000
      7       1.3189      1.00000
      8       2.2055      1.00000
      9       3.3020      0.31991
     10       4.4829     -0.00000
     11       5.4035     -0.00000
     12       6.2875     -0.00000
     13       7.1609     -0.00000
     14       7.7302     -0.00000
     15       8.1516     -0.00000
     16       8.6009     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7096      1.00000
      2      -3.7503      1.00000
      3      -2.4217      1.00000
      4      -0.9467      1.00000
      5      -0.7139      1.00000
      6       0.0006      1.00000
      7       1.3189      1.00000
      8       2.2055      1.00000
      9       3.3020      0.31992
     10       4.4829     -0.00000
     11       5.4035     -0.00000
     12       6.2875     -0.00000
     13       7.1609     -0.00000
     14       7.7302     -0.00000
     15       8.1516     -0.00000
     16       8.6009     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7096      1.00000
      2      -3.7503      1.00000
      3      -2.4217      1.00000
      4      -0.9467      1.00000
      5      -0.7139      1.00000
      6       0.0006      1.00000
      7       1.3189      1.00000
      8       2.2055      1.00000
      9       3.3020      0.31991
     10       4.4829     -0.00000
     11       5.4035     -0.00000
     12       6.2875     -0.00000
     13       7.1609     -0.00000
     14       7.7302     -0.00000
     15       8.1516     -0.00000
     16       8.6009     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7096      1.00000
      2      -3.7503      1.00000
      3      -2.4217      1.00000
      4      -0.9467      1.00000
      5      -0.7139      1.00000
      6       0.0006      1.00000
      7       1.3189      1.00000
      8       2.2055      1.00000
      9       3.3020      0.31992
     10       4.4829     -0.00000
     11       5.4035     -0.00000
     12       6.2875     -0.00000
     13       7.1609     -0.00000
     14       7.7302     -0.00000
     15       8.1516     -0.00000
     16       8.6009     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1901      1.00000
      2      -4.2275      1.00000
      3      -2.8924      1.00000
      4      -1.1085      1.00000
      5       1.1110      1.00000
      6       2.1438      1.00000
      7       2.3129      1.00000
      8       3.0440      1.03097
      9       3.5515     -0.02912
     10       4.2744     -0.00000
     11       4.5081     -0.00000
     12       4.8769     -0.00000
     13       6.1931     -0.00000
     14       6.8314     -0.00000
     15       7.1831     -0.00000
     16       8.6522     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1901      1.00000
      2      -4.2275      1.00000
      3      -2.8924      1.00000
      4      -1.1085      1.00000
      5       1.1110      1.00000
      6       2.1438      1.00000
      7       2.3129      1.00000
      8       3.0440      1.03097
      9       3.5515     -0.02912
     10       4.2744     -0.00000
     11       4.5081     -0.00000
     12       4.8769     -0.00000
     13       6.1931     -0.00000
     14       6.8314     -0.00000
     15       7.1831     -0.00000
     16       8.6662     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1901      1.00000
      2      -4.2275      1.00000
      3      -2.8924      1.00000
      4      -1.1085      1.00000
      5       1.1110      1.00000
      6       2.1438      1.00000
      7       2.3129      1.00000
      8       3.0440      1.03097
      9       3.5515     -0.02912
     10       4.2744     -0.00000
     11       4.5081     -0.00000
     12       4.8769     -0.00000
     13       6.1931     -0.00000
     14       6.8314     -0.00000
     15       7.1831     -0.00000
     16       8.6469     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9042      1.00000
      2      -1.8876      1.00000
      3      -0.9783      1.00000
      4      -0.9151      1.00000
      5       0.1378      1.00000
      6       0.4959      1.00000
      7       1.7593      1.00000
      8       1.8940      1.00000
      9       2.5348      1.00000
     10       2.6456      1.00007
     11       4.2222     -0.00000
     12       5.0216     -0.00000
     13       5.2439     -0.00000
     14       6.1256     -0.00000
     15       7.0406     -0.00000
     16       7.3356     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9042      1.00000
      2      -1.8876      1.00000
      3      -0.9783      1.00000
      4      -0.9151      1.00000
      5       0.1378      1.00000
      6       0.4959      1.00000
      7       1.7593      1.00000
      8       1.8940      1.00000
      9       2.5348      1.00000
     10       2.6456      1.00007
     11       4.2222     -0.00000
     12       5.0216     -0.00000
     13       5.2439     -0.00000
     14       6.1256     -0.00000
     15       7.0406     -0.00000
     16       7.3356     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9042      1.00000
      2      -1.8876      1.00000
      3      -0.9783      1.00000
      4      -0.9151      1.00000
      5       0.1378      1.00000
      6       0.4959      1.00000
      7       1.7593      1.00000
      8       1.8940      1.00000
      9       2.5348      1.00000
     10       2.6456      1.00007
     11       4.2222     -0.00000
     12       5.0216     -0.00000
     13       5.2439     -0.00000
     14       6.1256     -0.00000
     15       7.0406     -0.00000
     16       7.3356     -0.00000
 Fermi energy:         3.2589427545

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8345      1.00000
      2      -9.8935      1.00000
      3      -8.5841      1.00000
      4      -6.7786      1.00000
      5      -4.3829      1.00000
      6      -1.6073      1.00000
      7       1.5520      1.00000
      8       4.5410     -0.00000
      9       5.3870     -0.00000
     10       7.9113     -0.00000
     11       7.9389     -0.00000
     12      11.8738      0.00000
     13      12.1472      0.00000
     14      16.1166      0.00000
     15      16.1618      0.00000
     16      16.2562      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3651      1.00000
      2      -9.4226      1.00000
      3      -8.1105      1.00000
      4      -6.3022      1.00000
      5      -3.8977      1.00000
      6      -1.1352      1.00000
      7       2.0295      1.00000
      8       4.9505     -0.00000
      9       5.7786     -0.00000
     10       8.2796     -0.00000
     11       8.3077     -0.00000
     12      11.3949      0.00000
     13      11.9011      0.00000
     14      12.2740      0.00000
     15      12.6758      0.00000
     16      13.2247      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3651      1.00000
      2      -9.4226      1.00000
      3      -8.1105      1.00000
      4      -6.3022      1.00000
      5      -3.8977      1.00000
      6      -1.1352      1.00000
      7       2.0295      1.00000
      8       4.9505     -0.00000
      9       5.7786     -0.00000
     10       8.2796     -0.00000
     11       8.3077     -0.00000
     12      11.3949      0.00000
     13      11.9011      0.00000
     14      12.2740      0.00000
     15      12.6758      0.00000
     16      13.2238      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3651      1.00000
      2      -9.4226      1.00000
      3      -8.1105      1.00000
      4      -6.3022      1.00000
      5      -3.8977      1.00000
      6      -1.1352      1.00000
      7       2.0295      1.00000
      8       4.9505     -0.00000
      9       5.7786     -0.00000
     10       8.2796     -0.00000
     11       8.3077     -0.00000
     12      11.3949      0.00000
     13      11.9011      0.00000
     14      12.2740      0.00000
     15      12.6757      0.00000
     16      13.2223      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9555      1.00000
      2      -8.0083      1.00000
      3      -6.6877      1.00000
      4      -4.8721      1.00000
      5      -2.4494      1.00000
      6       0.2692      1.00000
      7       3.3620      0.11870
      8       5.6705     -0.00000
      9       6.5255     -0.00000
     10       6.9511     -0.00000
     11       7.0322     -0.00000
     12       8.1107     -0.00000
     13       9.3820      0.00000
     14       9.5526      0.00000
     15       9.7840      0.00000
     16      11.5689      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9555      1.00000
      2      -8.0083      1.00000
      3      -6.6877      1.00000
      4      -4.8721      1.00000
      5      -2.4494      1.00000
      6       0.2692      1.00000
      7       3.3620      0.11870
      8       5.6705     -0.00000
      9       6.5255     -0.00000
     10       6.9511     -0.00000
     11       7.0322     -0.00000
     12       8.1107     -0.00000
     13       9.3820      0.00000
     14       9.5526      0.00000
     15       9.7840      0.00000
     16      11.5603      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9555      1.00000
      2      -8.0083      1.00000
      3      -6.6877      1.00000
      4      -4.8721      1.00000
      5      -2.4494      1.00000
      6       0.2692      1.00000
      7       3.3620      0.11870
      8       5.6705     -0.00000
      9       6.5255     -0.00000
     10       6.9511     -0.00000
     11       7.0322     -0.00000
     12       8.1107     -0.00000
     13       9.3820      0.00000
     14       9.5526      0.00000
     15       9.7841      0.00000
     16      11.7382      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.6432      1.00000
      3      -4.3102      1.00000
      4      -2.5003      1.00000
      5      -0.1728      1.00000
      6       0.9310      1.00000
      7       1.9169      1.00000
      8       2.8493      1.00690
      9       3.4290     -0.00263
     10       5.0589     -0.00000
     11       5.7551     -0.00000
     12       7.2771     -0.00000
     13       8.2663     -0.00000
     14       8.9218      0.00000
     15       9.5738      0.00000
     16      10.6566      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.6432      1.00000
      3      -4.3102      1.00000
      4      -2.5003      1.00000
      5      -0.1728      1.00000
      6       0.9310      1.00000
      7       1.9169      1.00000
      8       2.8493      1.00690
      9       3.4290     -0.00263
     10       5.0589     -0.00000
     11       5.7551     -0.00000
     12       7.2771     -0.00000
     13       8.2663     -0.00000
     14       8.9218      0.00000
     15       9.5738      0.00000
     16      10.6718      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5982      1.00000
      2      -5.6432      1.00000
      3      -4.3102      1.00000
      4      -2.5003      1.00000
      5      -0.1728      1.00000
      6       0.9310      1.00000
      7       1.9169      1.00000
      8       2.8493      1.00690
      9       3.4290     -0.00263
     10       5.0589     -0.00000
     11       5.7551     -0.00000
     12       7.2771     -0.00000
     13       8.2663     -0.00000
     14       8.9218      0.00000
     15       9.5738      0.00000
     16      10.6565      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2897      1.00000
      2      -3.2706      1.00000
      3      -2.3403      1.00000
      4      -2.3314      1.00000
      5      -1.2339      1.00000
      6      -0.8581      1.00000
      7       0.6336      1.00000
      8       1.3629      1.00000
      9       3.3379      0.19109
     10       3.4959     -0.03526
     11       5.6585     -0.00000
     12       6.0042     -0.00000
     13       8.3486     -0.00000
     14       8.8190      0.00000
     15      10.2732      0.00000
     16      10.5062      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2897      1.00000
      2      -3.2706      1.00000
      3      -2.3403      1.00000
      4      -2.3314      1.00000
      5      -1.2339      1.00000
      6      -0.8581      1.00000
      7       0.6336      1.00000
      8       1.3629      1.00000
      9       3.3379      0.19110
     10       3.4959     -0.03526
     11       5.6585     -0.00000
     12       6.0042     -0.00000
     13       8.3486     -0.00000
     14       8.8190      0.00000
     15      10.2732      0.00000
     16      10.5062      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2897      1.00000
      2      -3.2706      1.00000
      3      -2.3403      1.00000
      4      -2.3314      1.00000
      5      -1.2339      1.00000
      6      -0.8581      1.00000
      7       0.6336      1.00000
      8       1.3629      1.00000
      9       3.3379      0.19110
     10       3.4959     -0.03526
     11       5.6585     -0.00000
     12       6.0042     -0.00000
     13       8.3486     -0.00000
     14       8.8190      0.00000
     15      10.2753      0.00000
     16      10.5085      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4258      1.00000
      2      -8.4802      1.00000
      3      -7.1625      1.00000
      4      -5.3491      1.00000
      5      -2.9307      1.00000
      6      -0.1945      1.00000
      7       2.9480      1.02540
      8       5.7200     -0.00000
      9       6.5439     -0.00000
     10       8.5779     -0.00000
     11       8.7014     -0.00000
     12       9.3467      0.00000
     13       9.4951      0.00000
     14       9.7612      0.00000
     15       9.9660      0.00000
     16      10.6722      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4258      1.00000
      2      -8.4802      1.00000
      3      -7.1625      1.00000
      4      -5.3491      1.00000
      5      -2.9307      1.00000
      6      -0.1945      1.00000
      7       2.9480      1.02540
      8       5.7200     -0.00000
      9       6.5439     -0.00000
     10       8.5779     -0.00000
     11       8.7014     -0.00000
     12       9.3467      0.00000
     13       9.4951      0.00000
     14       9.7612      0.00000
     15       9.9660      0.00000
     16      10.6762      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4258      1.00000
      2      -8.4802      1.00000
      3      -7.1625      1.00000
      4      -5.3491      1.00000
      5      -2.9307      1.00000
      6      -0.1945      1.00000
      7       2.9480      1.02540
      8       5.7200     -0.00000
      9       6.5439     -0.00000
     10       8.5779     -0.00000
     11       8.7014     -0.00000
     12       9.3467      0.00000
     13       9.4951      0.00000
     14       9.7612      0.00000
     15       9.9660      0.00000
     16      10.6730      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5446      1.00000
      2      -6.5917      1.00000
      3      -5.2629      1.00000
      4      -3.4461      1.00000
      5      -1.0286      1.00000
      6       1.6064      1.00000
      7       3.5961     -0.01889
      8       4.5596     -0.00000
      9       5.1375     -0.00000
     10       5.9676     -0.00000
     11       6.9589     -0.00000
     12       7.4397     -0.00000
     13       7.8153     -0.00000
     14       8.1616     -0.00000
     15       8.2642     -0.00000
     16       9.3064      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5446      1.00000
      2      -6.5917      1.00000
      3      -5.2629      1.00000
      4      -3.4461      1.00000
      5      -1.0286      1.00000
      6       1.6064      1.00000
      7       3.5961     -0.01889
      8       4.5596     -0.00000
      9       5.1375     -0.00000
     10       5.9676     -0.00000
     11       6.9589     -0.00000
     12       7.4397     -0.00000
     13       7.8153     -0.00000
     14       8.1616     -0.00000
     15       8.2642     -0.00000
     16       9.3054      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5446      1.00000
      2      -6.5917      1.00000
      3      -5.2629      1.00000
      4      -3.4462      1.00000
      5      -1.0286      1.00000
      6       1.6064      1.00000
      7       3.5961     -0.01889
      8       4.5596     -0.00000
      9       5.1375     -0.00000
     10       5.9676     -0.00000
     11       6.9589     -0.00000
     12       7.4397     -0.00000
     13       7.8153     -0.00000
     14       8.1616     -0.00000
     15       8.2642     -0.00000
     16       9.3103      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5446      1.00000
      2      -6.5917      1.00000
      3      -5.2629      1.00000
      4      -3.4461      1.00000
      5      -1.0286      1.00000
      6       1.6064      1.00000
      7       3.5961     -0.01889
      8       4.5596     -0.00000
      9       5.1375     -0.00000
     10       5.9676     -0.00000
     11       6.9589     -0.00000
     12       7.4397     -0.00000
     13       7.8153     -0.00000
     14       8.1616     -0.00000
     15       8.2642     -0.00000
     16       9.3056      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5446      1.00000
      2      -6.5917      1.00000
      3      -5.2629      1.00000
      4      -3.4462      1.00000
      5      -1.0286      1.00000
      6       1.6064      1.00000
      7       3.5961     -0.01889
      8       4.5596     -0.00000
      9       5.1375     -0.00000
     10       5.9676     -0.00000
     11       6.9589     -0.00000
     12       7.4397     -0.00000
     13       7.8153     -0.00000
     14       8.1616     -0.00000
     15       8.2642     -0.00000
     16       9.3055      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5446      1.00000
      2      -6.5917      1.00000
      3      -5.2629      1.00000
      4      -3.4461      1.00000
      5      -1.0286      1.00000
      6       1.6064      1.00000
      7       3.5961     -0.01889
      8       4.5596     -0.00000
      9       5.1375     -0.00000
     10       5.9676     -0.00000
     11       6.9589     -0.00000
     12       7.4397     -0.00000
     13       7.8153     -0.00000
     14       8.1616     -0.00000
     15       8.2643     -0.00000
     16       9.3101      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7100      1.00000
      2      -3.7508      1.00000
      3      -2.4223      1.00000
      4      -0.9472      1.00000
      5      -0.7149      1.00000
      6       0.0000      1.00000
      7       1.3184      1.00000
      8       2.2048      1.00000
      9       3.3008      0.32453
     10       4.4824     -0.00000
     11       5.4029     -0.00000
     12       6.2871     -0.00000
     13       7.1605     -0.00000
     14       7.7298     -0.00000
     15       8.1512     -0.00000
     16       8.6005     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7100      1.00000
      2      -3.7508      1.00000
      3      -2.4223      1.00000
      4      -0.9472      1.00000
      5      -0.7149      1.00000
      6       0.0000      1.00000
      7       1.3184      1.00000
      8       2.2048      1.00000
      9       3.3008      0.32453
     10       4.4824     -0.00000
     11       5.4029     -0.00000
     12       6.2871     -0.00000
     13       7.1605     -0.00000
     14       7.7298     -0.00000
     15       8.1512     -0.00000
     16       8.6005     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7100      1.00000
      2      -3.7508      1.00000
      3      -2.4223      1.00000
      4      -0.9472      1.00000
      5      -0.7149      1.00000
      6       0.0000      1.00000
      7       1.3184      1.00000
      8       2.2048      1.00000
      9       3.3008      0.32453
     10       4.4824     -0.00000
     11       5.4029     -0.00000
     12       6.2871     -0.00000
     13       7.1605     -0.00000
     14       7.7298     -0.00000
     15       8.1512     -0.00000
     16       8.6005     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7100      1.00000
      2      -3.7508      1.00000
      3      -2.4223      1.00000
      4      -0.9472      1.00000
      5      -0.7149      1.00000
      6       0.0000      1.00000
      7       1.3184      1.00000
      8       2.2048      1.00000
      9       3.3008      0.32452
     10       4.4824     -0.00000
     11       5.4029     -0.00000
     12       6.2871     -0.00000
     13       7.1605     -0.00000
     14       7.7298     -0.00000
     15       8.1512     -0.00000
     16       8.6005     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7100      1.00000
      2      -3.7508      1.00000
      3      -2.4223      1.00000
      4      -0.9472      1.00000
      5      -0.7149      1.00000
      6       0.0000      1.00000
      7       1.3184      1.00000
      8       2.2048      1.00000
      9       3.3008      0.32453
     10       4.4824     -0.00000
     11       5.4029     -0.00000
     12       6.2871     -0.00000
     13       7.1605     -0.00000
     14       7.7298     -0.00000
     15       8.1512     -0.00000
     16       8.6005     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7100      1.00000
      2      -3.7508      1.00000
      3      -2.4223      1.00000
      4      -0.9472      1.00000
      5      -0.7149      1.00000
      6       0.0000      1.00000
      7       1.3184      1.00000
      8       2.2048      1.00000
      9       3.3008      0.32453
     10       4.4824     -0.00000
     11       5.4029     -0.00000
     12       6.2871     -0.00000
     13       7.1605     -0.00000
     14       7.7298     -0.00000
     15       8.1512     -0.00000
     16       8.6005     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1905      1.00000
      2      -4.2279      1.00000
      3      -2.8929      1.00000
      4      -1.1095      1.00000
      5       1.1104      1.00000
      6       2.1434      1.00000
      7       2.3124      1.00000
      8       3.0436      1.03108
      9       3.5511     -0.02920
     10       4.2741     -0.00000
     11       4.5075     -0.00000
     12       4.8763     -0.00000
     13       6.1923     -0.00000
     14       6.8305     -0.00000
     15       7.1826     -0.00000
     16       8.6434     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1905      1.00000
      2      -4.2279      1.00000
      3      -2.8929      1.00000
      4      -1.1095      1.00000
      5       1.1104      1.00000
      6       2.1434      1.00000
      7       2.3124      1.00000
      8       3.0436      1.03108
      9       3.5511     -0.02920
     10       4.2741     -0.00000
     11       4.5075     -0.00000
     12       4.8763     -0.00000
     13       6.1923     -0.00000
     14       6.8305     -0.00000
     15       7.1826     -0.00000
     16       8.6406     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1905      1.00000
      2      -4.2279      1.00000
      3      -2.8929      1.00000
      4      -1.1095      1.00000
      5       1.1104      1.00000
      6       2.1434      1.00000
      7       2.3124      1.00000
      8       3.0436      1.03108
      9       3.5511     -0.02920
     10       4.2741     -0.00000
     11       4.5075     -0.00000
     12       4.8763     -0.00000
     13       6.1923     -0.00000
     14       6.8305     -0.00000
     15       7.1826     -0.00000
     16       8.6387     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9047      1.00000
      2      -1.8881      1.00000
      3      -0.9788      1.00000
      4      -0.9156      1.00000
      5       0.1373      1.00000
      6       0.4954      1.00000
      7       1.7588      1.00000
      8       1.8932      1.00000
      9       2.5338      1.00000
     10       2.6451      1.00006
     11       4.2218     -0.00000
     12       5.0209     -0.00000
     13       5.2434     -0.00000
     14       6.1247     -0.00000
     15       7.0401     -0.00000
     16       7.3352     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9047      1.00000
      2      -1.8881      1.00000
      3      -0.9788      1.00000
      4      -0.9156      1.00000
      5       0.1373      1.00000
      6       0.4954      1.00000
      7       1.7588      1.00000
      8       1.8932      1.00000
      9       2.5338      1.00000
     10       2.6451      1.00006
     11       4.2218     -0.00000
     12       5.0209     -0.00000
     13       5.2434     -0.00000
     14       6.1247     -0.00000
     15       7.0401     -0.00000
     16       7.3352     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9047      1.00000
      2      -1.8881      1.00000
      3      -0.9788      1.00000
      4      -0.9156      1.00000
      5       0.1373      1.00000
      6       0.4954      1.00000
      7       1.7588      1.00000
      8       1.8932      1.00000
      9       2.5338      1.00000
     10       2.6451      1.00006
     11       4.2218     -0.00000
     12       5.0209     -0.00000
     13       5.2434     -0.00000
     14       6.1247     -0.00000
     15       7.0401     -0.00000
     16       7.3352     -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  -0.005  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.465   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   1.879   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.757   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.764   0.000
 -0.000  -0.000   0.000   0.000   5.465   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768  -0.000  -0.002  -0.000  -0.000  -0.005  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.465  -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   1.879   0.000   0.000   5.465
 -0.000  -0.000   5.465  -0.000   0.000  15.757  -0.000   0.000
 -0.005  -0.009  -0.000   5.468   0.000  -0.000  15.764   0.000
 -0.000  -0.000   0.000   0.000   5.465   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.733 -61.812  -0.000  -0.273  -0.000   0.000   0.009   0.000
-61.812  33.013   0.000   0.137   0.000  -0.000  -0.003  -0.000
 -0.000   0.000   2.057  -0.000  -0.000  -0.319   0.000   0.000
 -0.273   0.137  -0.000   1.685  -0.000   0.000  -0.258   0.000
 -0.000   0.000  -0.000  -0.000   2.057   0.000   0.000  -0.319
  0.000  -0.000  -0.319   0.000   0.000   0.050  -0.000  -0.000
  0.009  -0.003   0.000  -0.258   0.000  -0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.319  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.011   0.006  -0.000   0.001  -0.000   0.000  -0.000   0.000
  0.006  -0.003   0.000  -0.000   0.000   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     57.6421: real time     57.8538
    FORNL :  cpu time      0.2300: real time      0.2318
    FORCOR:  cpu time      1.2575: 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
 -----------------------------------------------------------------------------------------------
   0.186E-05 0.192E-05 0.179E+03   0.431E-13 0.241E-13 -.178E+03   -.201E-05 -.249E-05 -.844E+00
   0.186E-05 0.418E-05 0.919E+02   0.760E-14 0.573E-14 -.915E+02   -.222E-05 -.320E-05 -.421E+00
   0.329E-05 0.643E-05 0.538E-01   -.142E-12 -.832E-13 -.549E-01   -.405E-05 -.722E-05 -.449E-02
   0.131E-04 0.109E-04 -.918E+02   0.135E-12 0.788E-13 0.914E+02   -.157E-04 -.122E-04 0.409E+00
   0.681E-05 0.203E-05 -.179E+03   -.387E-13 -.220E-13 0.178E+03   -.681E-05 -.139E-05 0.855E+00
 -----------------------------------------------------------------------------------------------
   0.286E-04 0.268E-04 -.391E-02   0.439E-14 0.346E-14 0.284E-13   -.308E-04 -.265E-04 -.599E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.004177
      0.00000      0.00000      2.39819         0.000000      0.000001     -0.010983
      1.42873      0.82488      4.72753        -0.000001     -0.000001     -0.003581
      2.85746      1.64976      7.05609        -0.000001     -0.000001      0.005864
      0.00000      0.00000      9.45109         0.000001      0.000001      0.012876
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000000     -0.010741


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.83150816 eV

  energy  without entropy=      -13.83082878  energy(sigma->0) =      -13.83128170
 
 d Force = 0.2290882E-04[ 0.264E-04, 0.194E-04]  d Energy = 0.3822581E-04-0.153E-04
 d Force = 0.4282032E+00[ 0.428E+00, 0.428E+00]  d Ewald  = 0.4282032E+00-0.265E-09


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


    POTLOK:  cpu time      1.2571: real time      1.2603


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.161E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.0978
 eigenvalue spectrum of G is  7.0978


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


    WAVPRE:  cpu time      0.0039: real time      0.0487
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0285: real time      0.0286
    POTLOK:  cpu time      1.2584: real time      1.2616
    EDDIAG:  cpu time     77.6183: real time     77.9102
    CHARGE:  cpu time      0.0992: real time      0.0997
 writing wavefunctions
     LOOP+:  cpu time    695.1895: real time    698.0562


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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time     78.1953: real time     78.4855
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.5541: real time     79.9473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1532592E-02  (-0.1027615E-02)
 number of electron      15.0000000 magnetization      -0.0012190
 augmentation part       -0.0009353 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.40627545
  -exchange      EXHF   =        33.17185020
  -V(xc)+E(xc)   XCENC  =       -83.58038230
  PAW double counting   =    100029.13446010   -99928.16925156
  entropy T*S    EENTRO =        -0.00024681
  eigenvalues    EBANDS =       -35.23136363
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82997078 eV

  energy without entropy =      -13.82972397  energy(sigma->0) =      -13.82988851
  exchange ACFDT corr.  =        -0.00649127  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7975: real time      0.7992
    TRIAL :  cpu time     78.0429: real time     78.3252
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1005: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time     79.3997: real time     79.6857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4959347E-03  (-0.5663648E-03)
 number of electron      15.0000000 magnetization      -0.0012254
 augmentation part       -0.0009251 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.80511242
  -exchange      EXHF   =        33.17378707
  -V(xc)+E(xc)   XCENC  =       -83.57970647
  PAW double counting   =    100041.71961672   -99940.75445201
  entropy T*S    EENTRO =        -0.00019824
  eigenvalues    EBANDS =       -34.83567384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83046671 eV

  energy without entropy =      -13.83026847  energy(sigma->0) =      -13.83040063
  exchange ACFDT corr.  =        -0.00641824  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     78.1981: real time     78.4803
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.5566: real time     79.8422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4158017E-03  (-0.3073793E-03)
 number of electron      15.0000000 magnetization      -0.0012331
 augmentation part       -0.0009137 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -686.01360978
  -exchange      EXHF   =        33.17528952
  -V(xc)+E(xc)   XCENC  =       -83.57918524
  PAW double counting   =    100055.58869697   -99954.62355237
  entropy T*S    EENTRO =        -0.00020444
  eigenvalues    EBANDS =       -34.62964442
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83088252 eV

  energy without entropy =      -13.83067808  energy(sigma->0) =      -13.83081437
  exchange ACFDT corr.  =        -0.00637588  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time     77.8293: real time     78.1242
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0998: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.1876: real time     79.4860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1955047E-03  (-0.2214125E-03)
 number of electron      15.0000000 magnetization      -0.0012415
 augmentation part       -0.0009026 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.94354370
  -exchange      EXHF   =        33.17570656
  -V(xc)+E(xc)   XCENC  =       -83.57904813
  PAW double counting   =    100066.96033360   -99965.99519059
  entropy T*S    EENTRO =        -0.00022077
  eigenvalues    EBANDS =       -34.70045237
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83107802 eV

  energy without entropy =      -13.83085725  energy(sigma->0) =      -13.83100443
  exchange ACFDT corr.  =        -0.00638166  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7980: real time      0.7996
    TRIAL :  cpu time     78.0120: real time     78.3067
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0997: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.3683: real time     79.6666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395847E-03  (-0.7648593E-04)
 number of electron      15.0000000 magnetization      -0.0012504
 augmentation part       -0.0008923 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.83605495
  -exchange      EXHF   =        33.17565111
  -V(xc)+E(xc)   XCENC  =       -83.57907181
  PAW double counting   =    100077.07437785   -99976.10917857
  entropy T*S    EENTRO =        -0.00021807
  eigenvalues    EBANDS =       -34.80804151
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83121761 eV

  energy without entropy =      -13.83099954  energy(sigma->0) =      -13.83114492
  exchange ACFDT corr.  =        -0.00639478  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     77.7617: real time     78.0563
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0996: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     79.1190: real time     79.4171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6069686E-04  (-0.6951561E-04)
 number of electron      15.0000000 magnetization      -0.0012596
 augmentation part       -0.0008835 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.83497090
  -exchange      EXHF   =        33.17562601
  -V(xc)+E(xc)   XCENC  =       -83.57907703
  PAW double counting   =    100087.32501632   -99986.35979468
  entropy T*S    EENTRO =        -0.00020564
  eigenvalues    EBANDS =       -34.80918100
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83127830 eV

  energy without entropy =      -13.83107267  energy(sigma->0) =      -13.83120976
  exchange ACFDT corr.  =        -0.00638976  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time     77.8507: real time     78.1423
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     79.2075: real time     79.5027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4205862E-04  (-0.2848431E-04)
 number of electron      15.0000000 magnetization      -0.0012691
 augmentation part       -0.0008763 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.88382230
  -exchange      EXHF   =        33.17562925
  -V(xc)+E(xc)   XCENC  =       -83.57906886
  PAW double counting   =    100096.78638450   -99995.82112452
  entropy T*S    EENTRO =        -0.00019993
  eigenvalues    EBANDS =       -34.76043384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83132036 eV

  energy without entropy =      -13.83112044  energy(sigma->0) =      -13.83125372
  exchange ACFDT corr.  =        -0.00637616  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time     78.2279: real time     78.5239
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1006: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time     79.5841: real time     79.8837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2278749E-04  (-0.1971837E-04)
 number of electron      15.0000000 magnetization      -0.0012788
 augmentation part       -0.0008708 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.89408645
  -exchange      EXHF   =        33.17555106
  -V(xc)+E(xc)   XCENC  =       -83.57909277
  PAW double counting   =    100104.92975668  -100003.96446657
  entropy T*S    EENTRO =        -0.00020099
  eigenvalues    EBANDS =       -34.75012621
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83134315 eV

  energy without entropy =      -13.83114216  energy(sigma->0) =      -13.83127615
  exchange ACFDT corr.  =        -0.00636942  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time     77.7226: real time     78.0100
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1003: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     79.0800: real time     79.3709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405857E-04  (-0.1365512E-04)
 number of electron      15.0000000 magnetization      -0.0012887
 augmentation part       -0.0008661 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.86533912
  -exchange      EXHF   =        33.17543471
  -V(xc)+E(xc)   XCENC  =       -83.57913531
  PAW double counting   =    100111.61647171  -100010.65115906
  entropy T*S    EENTRO =        -0.00020007
  eigenvalues    EBANDS =       -34.77875020
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83135721 eV

  energy without entropy =      -13.83115714  energy(sigma->0) =      -13.83129052
  exchange ACFDT corr.  =        -0.00636963  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     77.8572: real time     78.1497
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.2146: real time     79.5107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051115E-04  (-0.7225704E-05)
 number of electron      15.0000000 magnetization      -0.0012988
 augmentation part       -0.0008618 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.84516890
  -exchange      EXHF   =        33.17539345
  -V(xc)+E(xc)   XCENC  =       -83.57915357
  PAW double counting   =    100118.14128510  -100017.17597601
  entropy T*S    EENTRO =        -0.00019414
  eigenvalues    EBANDS =       -34.79886876
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83136772 eV

  energy without entropy =      -13.83117358  energy(sigma->0) =      -13.83130301
  exchange ACFDT corr.  =        -0.00636858  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4577
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time     77.8491: real time     78.1443
    CORREC:  cpu time      0.0014: real time      0.0015
    EDDIAG:  cpu time     77.5958: real time     77.8874
    CHARGE:  cpu time      0.0993: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time    156.7997: real time    157.3899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6052430E-05  (-0.5548970E-05)
 number of electron      15.0000000 magnetization      -0.0013090
 augmentation part       -0.0008578 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       387.66993680
  -Hartree energ DENC   =      -685.85249595
  -exchange      EXHF   =        33.17552431
  -V(xc)+E(xc)   XCENC  =       -83.57913691
  PAW double counting   =    100124.97645950  -100024.01118056
  entropy T*S    EENTRO =        -0.00018713
  eigenvalues    EBANDS =       -34.79159536
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83137377 eV

  energy without entropy =      -13.83118664  energy(sigma->0) =      -13.83131139
  exchange ACFDT corr.  =        -0.00636321  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9074


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.9104       2 -69.7590       3 -69.8404       4 -69.7530       5 -69.9020
 
 
 
 E-fermi :   3.2588     XC(G=0):  -5.1338     alpha+bet : -8.9779

 Fermi energy:         3.2587563181

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8425      1.00000
      2      -9.8970      1.00000
      3      -8.5860      1.00000
      4      -6.7791      1.00000
      5      -4.3779      1.00000
      6      -1.6060      1.00000
      7       1.5605      1.00000
      8       4.5470     -0.00000
      9       5.3893     -0.00000
     10       7.9132     -0.00000
     11       7.9428     -0.00000
     12      11.8743      0.00000
     13      12.1514      0.00000
     14      16.1067      0.00000
     15      16.1249      0.00000
     16      16.1471      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3731      1.00000
      2      -9.4262      1.00000
      3      -8.1124      1.00000
      4      -6.3027      1.00000
      5      -3.8927      1.00000
      6      -1.1339      1.00000
      7       2.0380      1.00000
      8       4.9564     -0.00000
      9       5.7809     -0.00000
     10       8.2817     -0.00000
     11       8.3112     -0.00000
     12      11.3876      0.00000
     13      11.8993      0.00000
     14      12.2751      0.00000
     15      12.6776      0.00000
     16      13.2208      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3731      1.00000
      2      -9.4262      1.00000
      3      -8.1124      1.00000
      4      -6.3027      1.00000
      5      -3.8927      1.00000
      6      -1.1339      1.00000
      7       2.0380      1.00000
      8       4.9564     -0.00000
      9       5.7809     -0.00000
     10       8.2817     -0.00000
     11       8.3112     -0.00000
     12      11.3876      0.00000
     13      11.8993      0.00000
     14      12.2751      0.00000
     15      12.6776      0.00000
     16      13.2210      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3731      1.00000
      2      -9.4262      1.00000
      3      -8.1124      1.00000
      4      -6.3027      1.00000
      5      -3.8927      1.00000
      6      -1.1339      1.00000
      7       2.0380      1.00000
      8       4.9564     -0.00000
      9       5.7809     -0.00000
     10       8.2817     -0.00000
     11       8.3112     -0.00000
     12      11.3876      0.00000
     13      11.8993      0.00000
     14      12.2751      0.00000
     15      12.6776      0.00000
     16      13.2207      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9636      1.00000
      2      -8.0119      1.00000
      3      -6.6897      1.00000
      4      -4.8727      1.00000
      5      -2.4444      1.00000
      6       0.2704      1.00000
      7       3.3696      0.10275
      8       5.6688     -0.00000
      9       6.5261     -0.00000
     10       6.9484     -0.00000
     11       7.0336     -0.00000
     12       8.1087     -0.00000
     13       9.3833      0.00000
     14       9.5543      0.00000
     15       9.7855      0.00000
     16      11.5706      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9636      1.00000
      2      -8.0119      1.00000
      3      -6.6897      1.00000
      4      -4.8727      1.00000
      5      -2.4444      1.00000
      6       0.2704      1.00000
      7       3.3696      0.10275
      8       5.6688     -0.00000
      9       6.5261     -0.00000
     10       6.9484     -0.00000
     11       7.0336     -0.00000
     12       8.1087     -0.00000
     13       9.3833      0.00000
     14       9.5543      0.00000
     15       9.7855      0.00000
     16      11.5660      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9636      1.00000
      2      -8.0119      1.00000
      3      -6.6897      1.00000
      4      -4.8727      1.00000
      5      -2.4444      1.00000
      6       0.2704      1.00000
      7       3.3696      0.10275
      8       5.6688     -0.00000
      9       6.5261     -0.00000
     10       6.9484     -0.00000
     11       7.0336     -0.00000
     12       8.1087     -0.00000
     13       9.3833      0.00000
     14       9.5543      0.00000
     15       9.7855      0.00000
     16      11.5635      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.6469      1.00000
      3      -4.3124      1.00000
      4      -2.5013      1.00000
      5      -0.1690      1.00000
      6       0.9239      1.00000
      7       1.9143      1.00000
      8       2.8497      1.00689
      9       3.4270     -0.00017
     10       5.0577     -0.00000
     11       5.7625     -0.00000
     12       7.2815     -0.00000
     13       8.2719     -0.00000
     14       8.9239      0.00000
     15       9.5744      0.00000
     16      10.6492      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.6469      1.00000
      3      -4.3124      1.00000
      4      -2.5013      1.00000
      5      -0.1690      1.00000
      6       0.9239      1.00000
      7       1.9143      1.00000
      8       2.8497      1.00689
      9       3.4270     -0.00017
     10       5.0577     -0.00000
     11       5.7625     -0.00000
     12       7.2815     -0.00000
     13       8.2719     -0.00000
     14       8.9239      0.00000
     15       9.5744      0.00000
     16      10.6536      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6064      1.00000
      2      -5.6469      1.00000
      3      -4.3124      1.00000
      4      -2.5013      1.00000
      5      -0.1690      1.00000
      6       0.9239      1.00000
      7       1.9143      1.00000
      8       2.8497      1.00689
      9       3.4270     -0.00017
     10       5.0577     -0.00000
     11       5.7625     -0.00000
     12       7.2815     -0.00000
     13       8.2719     -0.00000
     14       8.9239      0.00000
     15       9.5744      0.00000
     16      10.6484      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2979      1.00000
      2      -3.2789      1.00000
      3      -2.3447      1.00000
      4      -2.3348      1.00000
      5      -1.2366      1.00000
      6      -0.8602      1.00000
      7       0.6323      1.00000
      8       1.3624      1.00000
      9       3.3431      0.17608
     10       3.5004     -0.03542
     11       5.6591     -0.00000
     12       6.0055     -0.00000
     13       8.3562     -0.00000
     14       8.8238      0.00000
     15      10.2652      0.00000
     16      10.5074      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2979      1.00000
      2      -3.2789      1.00000
      3      -2.3447      1.00000
      4      -2.3348      1.00000
      5      -1.2366      1.00000
      6      -0.8602      1.00000
      7       0.6323      1.00000
      8       1.3624      1.00000
      9       3.3431      0.17608
     10       3.5004     -0.03542
     11       5.6591     -0.00000
     12       6.0055     -0.00000
     13       8.3562     -0.00000
     14       8.8238      0.00000
     15      10.2652      0.00000
     16      10.5072      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2979      1.00000
      2      -3.2789      1.00000
      3      -2.3447      1.00000
      4      -2.3348      1.00000
      5      -1.2366      1.00000
      6      -0.8602      1.00000
      7       0.6323      1.00000
      8       1.3624      1.00000
      9       3.3431      0.17608
     10       3.5004     -0.03542
     11       5.6591     -0.00000
     12       6.0055     -0.00000
     13       8.3562     -0.00000
     14       8.8238      0.00000
     15      10.2653      0.00000
     16      10.5077      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4339      1.00000
      2      -8.4838      1.00000
      3      -7.1645      1.00000
      4      -5.3497      1.00000
      5      -2.9257      1.00000
      6      -0.1932      1.00000
      7       2.9562      1.02696
      8       5.7254     -0.00000
      9       6.5460     -0.00000
     10       8.5754     -0.00000
     11       8.6975     -0.00000
     12       9.3445      0.00000
     13       9.4943      0.00000
     14       9.7577      0.00000
     15       9.9632      0.00000
     16      10.6700      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4339      1.00000
      2      -8.4838      1.00000
      3      -7.1645      1.00000
      4      -5.3497      1.00000
      5      -2.9257      1.00000
      6      -0.1932      1.00000
      7       2.9562      1.02696
      8       5.7254     -0.00000
      9       6.5460     -0.00000
     10       8.5754     -0.00000
     11       8.6975     -0.00000
     12       9.3445      0.00000
     13       9.4943      0.00000
     14       9.7577      0.00000
     15       9.9632      0.00000
     16      10.6704      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4339      1.00000
      2      -8.4838      1.00000
      3      -7.1645      1.00000
      4      -5.3497      1.00000
      5      -2.9257      1.00000
      6      -0.1932      1.00000
      7       2.9562      1.02696
      8       5.7254     -0.00000
      9       6.5460     -0.00000
     10       8.5754     -0.00000
     11       8.6975     -0.00000
     12       9.3445      0.00000
     13       9.4943      0.00000
     14       9.7577      0.00000
     15       9.9632      0.00000
     16      10.6700      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.5954      1.00000
      3      -5.2650      1.00000
      4      -3.4470      1.00000
      5      -1.0238      1.00000
      6       1.6071      1.00000
      7       3.5905     -0.02022
      8       4.5585     -0.00000
      9       5.1405     -0.00000
     10       5.9653     -0.00000
     11       6.9564     -0.00000
     12       7.4382     -0.00000
     13       7.8160     -0.00000
     14       8.1616     -0.00000
     15       8.2641     -0.00000
     16       9.3050      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.5954      1.00000
      3      -5.2650      1.00000
      4      -3.4470      1.00000
      5      -1.0238      1.00000
      6       1.6071      1.00000
      7       3.5905     -0.02022
      8       4.5585     -0.00000
      9       5.1405     -0.00000
     10       5.9653     -0.00000
     11       6.9564     -0.00000
     12       7.4382     -0.00000
     13       7.8160     -0.00000
     14       8.1616     -0.00000
     15       8.2641     -0.00000
     16       9.3051      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.5954      1.00000
      3      -5.2650      1.00000
      4      -3.4470      1.00000
      5      -1.0238      1.00000
      6       1.6071      1.00000
      7       3.5905     -0.02022
      8       4.5585     -0.00000
      9       5.1405     -0.00000
     10       5.9653     -0.00000
     11       6.9564     -0.00000
     12       7.4382     -0.00000
     13       7.8160     -0.00000
     14       8.1616     -0.00000
     15       8.2641     -0.00000
     16       9.3051      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.5954      1.00000
      3      -5.2650      1.00000
      4      -3.4470      1.00000
      5      -1.0238      1.00000
      6       1.6071      1.00000
      7       3.5905     -0.02022
      8       4.5585     -0.00000
      9       5.1405     -0.00000
     10       5.9653     -0.00000
     11       6.9564     -0.00000
     12       7.4382     -0.00000
     13       7.8160     -0.00000
     14       8.1616     -0.00000
     15       8.2641     -0.00000
     16       9.7321      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.5954      1.00000
      3      -5.2650      1.00000
      4      -3.4470      1.00000
      5      -1.0238      1.00000
      6       1.6071      1.00000
      7       3.5905     -0.02022
      8       4.5585     -0.00000
      9       5.1405     -0.00000
     10       5.9653     -0.00000
     11       6.9564     -0.00000
     12       7.4382     -0.00000
     13       7.8160     -0.00000
     14       8.1616     -0.00000
     15       8.2641     -0.00000
     16       9.3051      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5528      1.00000
      2      -6.5954      1.00000
      3      -5.2650      1.00000
      4      -3.4470      1.00000
      5      -1.0238      1.00000
      6       1.6071      1.00000
      7       3.5905     -0.02022
      8       4.5585     -0.00000
      9       5.1405     -0.00000
     10       5.9653     -0.00000
     11       6.9564     -0.00000
     12       7.4382     -0.00000
     13       7.8160     -0.00000
     14       8.1616     -0.00000
     15       8.2641     -0.00000
     16       9.3051      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7183      1.00000
      2      -3.7546      1.00000
      3      -2.4246      1.00000
      4      -0.9551      1.00000
      5      -0.7170      1.00000
      6      -0.0030      1.00000
      7       1.3177      1.00000
      8       2.2079      1.00000
      9       3.2999      0.32871
     10       4.4830     -0.00000
     11       5.4050     -0.00000
     12       6.2827     -0.00000
     13       7.1601     -0.00000
     14       7.7333     -0.00000
     15       8.1537     -0.00000
     16       8.5988     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7183      1.00000
      2      -3.7546      1.00000
      3      -2.4246      1.00000
      4      -0.9551      1.00000
      5      -0.7170      1.00000
      6      -0.0030      1.00000
      7       1.3177      1.00000
      8       2.2079      1.00000
      9       3.2999      0.32871
     10       4.4830     -0.00000
     11       5.4050     -0.00000
     12       6.2827     -0.00000
     13       7.1601     -0.00000
     14       7.7333     -0.00000
     15       8.1537     -0.00000
     16       8.5988     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7183      1.00000
      2      -3.7546      1.00000
      3      -2.4246      1.00000
      4      -0.9551      1.00000
      5      -0.7170      1.00000
      6      -0.0030      1.00000
      7       1.3177      1.00000
      8       2.2079      1.00000
      9       3.2999      0.32870
     10       4.4830     -0.00000
     11       5.4050     -0.00000
     12       6.2827     -0.00000
     13       7.1601     -0.00000
     14       7.7333     -0.00000
     15       8.1537     -0.00000
     16       8.5988     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7183      1.00000
      2      -3.7546      1.00000
      3      -2.4246      1.00000
      4      -0.9551      1.00000
      5      -0.7170      1.00000
      6      -0.0030      1.00000
      7       1.3177      1.00000
      8       2.2079      1.00000
      9       3.2999      0.32871
     10       4.4830     -0.00000
     11       5.4050     -0.00000
     12       6.2827     -0.00000
     13       7.1601     -0.00000
     14       7.7333     -0.00000
     15       8.1537     -0.00000
     16       8.5988     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7183      1.00000
      2      -3.7546      1.00000
      3      -2.4246      1.00000
      4      -0.9551      1.00000
      5      -0.7170      1.00000
      6      -0.0030      1.00000
      7       1.3177      1.00000
      8       2.2079      1.00000
      9       3.2999      0.32870
     10       4.4830     -0.00000
     11       5.4050     -0.00000
     12       6.2827     -0.00000
     13       7.1601     -0.00000
     14       7.7333     -0.00000
     15       8.1537     -0.00000
     16       8.5988     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7183      1.00000
      2      -3.7546      1.00000
      3      -2.4246      1.00000
      4      -0.9551      1.00000
      5      -0.7170      1.00000
      6      -0.0030      1.00000
      7       1.3177      1.00000
      8       2.2079      1.00000
      9       3.2999      0.32871
     10       4.4830     -0.00000
     11       5.4050     -0.00000
     12       6.2827     -0.00000
     13       7.1601     -0.00000
     14       7.7333     -0.00000
     15       8.1537     -0.00000
     16       8.5988     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1988      1.00000
      2      -4.2317      1.00000
      3      -2.8951      1.00000
      4      -1.1107      1.00000
      5       1.1132      1.00000
      6       2.1357      1.00000
      7       2.3053      1.00000
      8       3.0396      1.03235
      9       3.5489     -0.02979
     10       4.2730     -0.00000
     11       4.5064     -0.00000
     12       4.8748     -0.00000
     13       6.1913     -0.00000
     14       6.8303     -0.00000
     15       7.1899     -0.00000
     16       8.6545     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1988      1.00000
      2      -4.2317      1.00000
      3      -2.8951      1.00000
      4      -1.1107      1.00000
      5       1.1132      1.00000
      6       2.1357      1.00000
      7       2.3053      1.00000
      8       3.0396      1.03235
      9       3.5489     -0.02979
     10       4.2730     -0.00000
     11       4.5064     -0.00000
     12       4.8748     -0.00000
     13       6.1913     -0.00000
     14       6.8303     -0.00000
     15       7.1899     -0.00000
     16       8.6676     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1988      1.00000
      2      -4.2317      1.00000
      3      -2.8951      1.00000
      4      -1.1107      1.00000
      5       1.1132      1.00000
      6       2.1357      1.00000
      7       2.3053      1.00000
      8       3.0396      1.03235
      9       3.5489     -0.02979
     10       4.2730     -0.00000
     11       4.5064     -0.00000
     12       4.8748     -0.00000
     13       6.1913     -0.00000
     14       6.8303     -0.00000
     15       7.1899     -0.00000
     16       8.6496     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9130      1.00000
      2      -1.8964      1.00000
      3      -0.9832      1.00000
      4      -0.9190      1.00000
      5       0.1346      1.00000
      6       0.4931      1.00000
      7       1.7509      1.00000
      8       1.8911      1.00000
      9       2.5324      1.00000
     10       2.6427      1.00006
     11       4.2218     -0.00000
     12       5.0251     -0.00000
     13       5.2467     -0.00000
     14       6.1241     -0.00000
     15       7.0408     -0.00000
     16       7.3365     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9130      1.00000
      2      -1.8964      1.00000
      3      -0.9832      1.00000
      4      -0.9190      1.00000
      5       0.1346      1.00000
      6       0.4931      1.00000
      7       1.7509      1.00000
      8       1.8911      1.00000
      9       2.5324      1.00000
     10       2.6427      1.00006
     11       4.2218     -0.00000
     12       5.0251     -0.00000
     13       5.2467     -0.00000
     14       6.1241     -0.00000
     15       7.0408     -0.00000
     16       7.3365     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9130      1.00000
      2      -1.8964      1.00000
      3      -0.9832      1.00000
      4      -0.9190      1.00000
      5       0.1346      1.00000
      6       0.4931      1.00000
      7       1.7509      1.00000
      8       1.8911      1.00000
      9       2.5324      1.00000
     10       2.6427      1.00006
     11       4.2218     -0.00000
     12       5.0251     -0.00000
     13       5.2467     -0.00000
     14       6.1241     -0.00000
     15       7.0408     -0.00000
     16       7.3365     -0.00000
 Fermi energy:         3.2587563181

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8430      1.00000
      2      -9.8975      1.00000
      3      -8.5865      1.00000
      4      -6.7800      1.00000
      5      -4.3784      1.00000
      6      -1.6064      1.00000
      7       1.5600      1.00000
      8       4.5467     -0.00000
      9       5.3892     -0.00000
     10       7.9130     -0.00000
     11       7.9425     -0.00000
     12      11.8741      0.00000
     13      12.1512      0.00000
     14      16.1081      0.00000
     15      16.1453      0.00000
     16      16.2176      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.4266      1.00000
      3      -8.1129      1.00000
      4      -6.3036      1.00000
      5      -3.8932      1.00000
      6      -1.1343      1.00000
      7       2.0375      1.00000
      8       4.9561     -0.00000
      9       5.7808     -0.00000
     10       8.2815     -0.00000
     11       8.3109     -0.00000
     12      11.3872      0.00000
     13      11.8990      0.00000
     14      12.2749      0.00000
     15      12.6773      0.00000
     16      13.2219      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.4266      1.00000
      3      -8.1129      1.00000
      4      -6.3036      1.00000
      5      -3.8932      1.00000
      6      -1.1343      1.00000
      7       2.0375      1.00000
      8       4.9561     -0.00000
      9       5.7808     -0.00000
     10       8.2815     -0.00000
     11       8.3109     -0.00000
     12      11.3872      0.00000
     13      11.8990      0.00000
     14      12.2749      0.00000
     15      12.6773      0.00000
     16      13.2213      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.4266      1.00000
      3      -8.1129      1.00000
      4      -6.3036      1.00000
      5      -3.8932      1.00000
      6      -1.1343      1.00000
      7       2.0375      1.00000
      8       4.9561     -0.00000
      9       5.7808     -0.00000
     10       8.2815     -0.00000
     11       8.3109     -0.00000
     12      11.3872      0.00000
     13      11.8990      0.00000
     14      12.2749      0.00000
     15      12.6773      0.00000
     16      13.2202      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9641      1.00000
      2      -8.0124      1.00000
      3      -6.6902      1.00000
      4      -4.8737      1.00000
      5      -2.4449      1.00000
      6       0.2699      1.00000
      7       3.3691      0.10400
      8       5.6685     -0.00000
      9       6.5258     -0.00000
     10       6.9479     -0.00000
     11       7.0335     -0.00000
     12       8.1083     -0.00000
     13       9.3830      0.00000
     14       9.5539      0.00000
     15       9.7850      0.00000
     16      11.5695      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9641      1.00000
      2      -8.0124      1.00000
      3      -6.6902      1.00000
      4      -4.8737      1.00000
      5      -2.4449      1.00000
      6       0.2699      1.00000
      7       3.3691      0.10400
      8       5.6685     -0.00000
      9       6.5258     -0.00000
     10       6.9479     -0.00000
     11       7.0335     -0.00000
     12       8.1083     -0.00000
     13       9.3830      0.00000
     14       9.5539      0.00000
     15       9.7850      0.00000
     16      11.5628      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9641      1.00000
      2      -8.0124      1.00000
      3      -6.6902      1.00000
      4      -4.8737      1.00000
      5      -2.4449      1.00000
      6       0.2699      1.00000
      7       3.3691      0.10400
      8       5.6685     -0.00000
      9       6.5258     -0.00000
     10       6.9479     -0.00000
     11       7.0335     -0.00000
     12       8.1083     -0.00000
     13       9.3830      0.00000
     14       9.5539      0.00000
     15       9.7850      0.00000
     16      11.7278      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6474      1.00000
      3      -4.3129      1.00000
      4      -2.5024      1.00000
      5      -0.1697      1.00000
      6       0.9234      1.00000
      7       1.9138      1.00000
      8       2.8492      1.00683
      9       3.4263      0.00059
     10       5.0564     -0.00000
     11       5.7620     -0.00000
     12       7.2808     -0.00000
     13       8.2716     -0.00000
     14       8.9238      0.00000
     15       9.5739      0.00000
     16      10.6482      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6474      1.00000
      3      -4.3129      1.00000
      4      -2.5024      1.00000
      5      -0.1697      1.00000
      6       0.9234      1.00000
      7       1.9138      1.00000
      8       2.8492      1.00683
      9       3.4263      0.00059
     10       5.0564     -0.00000
     11       5.7620     -0.00000
     12       7.2808     -0.00000
     13       8.2716     -0.00000
     14       8.9238      0.00000
     15       9.5739      0.00000
     16      10.6565      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6474      1.00000
      3      -4.3129      1.00000
      4      -2.5024      1.00000
      5      -0.1697      1.00000
      6       0.9234      1.00000
      7       1.9138      1.00000
      8       2.8492      1.00683
      9       3.4263      0.00059
     10       5.0564     -0.00000
     11       5.7620     -0.00000
     12       7.2808     -0.00000
     13       8.2716     -0.00000
     14       8.9238      0.00000
     15       9.5739      0.00000
     16      10.6481      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2984      1.00000
      2      -3.2794      1.00000
      3      -2.3452      1.00000
      4      -2.3354      1.00000
      5      -1.2373      1.00000
      6      -0.8608      1.00000
      7       0.6313      1.00000
      8       1.3608      1.00000
      9       3.3419      0.17963
     10       3.4999     -0.03541
     11       5.6584     -0.00000
     12       6.0051     -0.00000
     13       8.3557     -0.00000
     14       8.8235      0.00000
     15      10.2648      0.00000
     16      10.5068      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2984      1.00000
      2      -3.2794      1.00000
      3      -2.3452      1.00000
      4      -2.3354      1.00000
      5      -1.2373      1.00000
      6      -0.8608      1.00000
      7       0.6313      1.00000
      8       1.3608      1.00000
      9       3.3419      0.17963
     10       3.4999     -0.03541
     11       5.6584     -0.00000
     12       6.0051     -0.00000
     13       8.3557     -0.00000
     14       8.8235      0.00000
     15      10.2648      0.00000
     16      10.5068      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2984      1.00000
      2      -3.2794      1.00000
      3      -2.3452      1.00000
      4      -2.3354      1.00000
      5      -1.2373      1.00000
      6      -0.8608      1.00000
      7       0.6313      1.00000
      8       1.3608      1.00000
      9       3.3419      0.17963
     10       3.4999     -0.03541
     11       5.6584     -0.00000
     12       6.0051     -0.00000
     13       8.3557     -0.00000
     14       8.8235      0.00000
     15      10.2655      0.00000
     16      10.5082      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4344      1.00000
      2      -8.4843      1.00000
      3      -7.1650      1.00000
      4      -5.3507      1.00000
      5      -2.9262      1.00000
      6      -0.1937      1.00000
      7       2.9557      1.02684
      8       5.7251     -0.00000
      9       6.5459     -0.00000
     10       8.5751     -0.00000
     11       8.6973     -0.00000
     12       9.3442      0.00000
     13       9.4939      0.00000
     14       9.7573      0.00000
     15       9.9629      0.00000
     16      10.6696      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4344      1.00000
      2      -8.4843      1.00000
      3      -7.1650      1.00000
      4      -5.3507      1.00000
      5      -2.9262      1.00000
      6      -0.1937      1.00000
      7       2.9557      1.02684
      8       5.7251     -0.00000
      9       6.5459     -0.00000
     10       8.5751     -0.00000
     11       8.6973     -0.00000
     12       9.3442      0.00000
     13       9.4939      0.00000
     14       9.7573      0.00000
     15       9.9629      0.00000
     16      10.6724      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4344      1.00000
      2      -8.4843      1.00000
      3      -7.1650      1.00000
      4      -5.3507      1.00000
      5      -2.9262      1.00000
      6      -0.1937      1.00000
      7       2.9557      1.02684
      8       5.7251     -0.00000
      9       6.5459     -0.00000
     10       8.5751     -0.00000
     11       8.6973     -0.00000
     12       9.3442      0.00000
     13       9.4939      0.00000
     14       9.7573      0.00000
     15       9.9629      0.00000
     16      10.6702      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5533      1.00000
      2      -6.5959      1.00000
      3      -5.2656      1.00000
      4      -3.4480      1.00000
      5      -1.0244      1.00000
      6       1.6066      1.00000
      7       3.5901     -0.02031
      8       4.5581     -0.00000
      9       5.1399     -0.00000
     10       5.9648     -0.00000
     11       6.9560     -0.00000
     12       7.4373     -0.00000
     13       7.8156     -0.00000
     14       8.1614     -0.00000
     15       8.2637     -0.00000
     16       9.3054      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5533      1.00000
      2      -6.5959      1.00000
      3      -5.2656      1.00000
      4      -3.4480      1.00000
      5      -1.0244      1.00000
      6       1.6066      1.00000
      7       3.5901     -0.02031
      8       4.5581     -0.00000
      9       5.1399     -0.00000
     10       5.9648     -0.00000
     11       6.9560     -0.00000
     12       7.4373     -0.00000
     13       7.8156     -0.00000
     14       8.1614     -0.00000
     15       8.2637     -0.00000
     16       9.3046      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5533      1.00000
      2      -6.5959      1.00000
      3      -5.2656      1.00000
      4      -3.4480      1.00000
      5      -1.0244      1.00000
      6       1.6066      1.00000
      7       3.5901     -0.02031
      8       4.5581     -0.00000
      9       5.1399     -0.00000
     10       5.9648     -0.00000
     11       6.9560     -0.00000
     12       7.4373     -0.00000
     13       7.8156     -0.00000
     14       8.1614     -0.00000
     15       8.2637     -0.00000
     16       9.3067      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5533      1.00000
      2      -6.5959      1.00000
      3      -5.2656      1.00000
      4      -3.4480      1.00000
      5      -1.0244      1.00000
      6       1.6066      1.00000
      7       3.5901     -0.02031
      8       4.5581     -0.00000
      9       5.1399     -0.00000
     10       5.9648     -0.00000
     11       6.9560     -0.00000
     12       7.4373     -0.00000
     13       7.8156     -0.00000
     14       8.1614     -0.00000
     15       8.2637     -0.00000
     16       9.3047      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5533      1.00000
      2      -6.5959      1.00000
      3      -5.2656      1.00000
      4      -3.4480      1.00000
      5      -1.0244      1.00000
      6       1.6066      1.00000
      7       3.5901     -0.02031
      8       4.5581     -0.00000
      9       5.1399     -0.00000
     10       5.9648     -0.00000
     11       6.9560     -0.00000
     12       7.4373     -0.00000
     13       7.8156     -0.00000
     14       8.1614     -0.00000
     15       8.2637     -0.00000
     16       9.3047      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5533      1.00000
      2      -6.5959      1.00000
      3      -5.2656      1.00000
      4      -3.4480      1.00000
      5      -1.0244      1.00000
      6       1.6066      1.00000
      7       3.5901     -0.02031
      8       4.5581     -0.00000
      9       5.1399     -0.00000
     10       5.9648     -0.00000
     11       6.9560     -0.00000
     12       7.4373     -0.00000
     13       7.8156     -0.00000
     14       8.1614     -0.00000
     15       8.2637     -0.00000
     16       9.3082      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7188      1.00000
      2      -3.7552      1.00000
      3      -2.4252      1.00000
      4      -0.9556      1.00000
      5      -0.7182      1.00000
      6      -0.0036      1.00000
      7       1.3172      1.00000
      8       2.2072      1.00000
      9       3.2985      0.33395
     10       4.4825     -0.00000
     11       5.4043     -0.00000
     12       6.2823     -0.00000
     13       7.1597     -0.00000
     14       7.7329     -0.00000
     15       8.1532     -0.00000
     16       8.5984     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7188      1.00000
      2      -3.7552      1.00000
      3      -2.4252      1.00000
      4      -0.9556      1.00000
      5      -0.7182      1.00000
      6      -0.0036      1.00000
      7       1.3172      1.00000
      8       2.2071      1.00000
      9       3.2985      0.33396
     10       4.4825     -0.00000
     11       5.4043     -0.00000
     12       6.2823     -0.00000
     13       7.1597     -0.00000
     14       7.7329     -0.00000
     15       8.1532     -0.00000
     16       8.5984     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7188      1.00000
      2      -3.7552      1.00000
      3      -2.4252      1.00000
      4      -0.9556      1.00000
      5      -0.7182      1.00000
      6      -0.0036      1.00000
      7       1.3172      1.00000
      8       2.2072      1.00000
      9       3.2985      0.33396
     10       4.4825     -0.00000
     11       5.4043     -0.00000
     12       6.2823     -0.00000
     13       7.1597     -0.00000
     14       7.7329     -0.00000
     15       8.1532     -0.00000
     16       8.5984     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7188      1.00000
      2      -3.7552      1.00000
      3      -2.4252      1.00000
      4      -0.9556      1.00000
      5      -0.7182      1.00000
      6      -0.0036      1.00000
      7       1.3172      1.00000
      8       2.2072      1.00000
      9       3.2985      0.33395
     10       4.4825     -0.00000
     11       5.4043     -0.00000
     12       6.2823     -0.00000
     13       7.1597     -0.00000
     14       7.7329     -0.00000
     15       8.1532     -0.00000
     16       8.5984     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.7188      1.00000
      2      -3.7552      1.00000
      3      -2.4252      1.00000
      4      -0.9556      1.00000
      5      -0.7182      1.00000
      6      -0.0036      1.00000
      7       1.3172      1.00000
      8       2.2072      1.00000
      9       3.2985      0.33396
     10       4.4825     -0.00000
     11       5.4043     -0.00000
     12       6.2823     -0.00000
     13       7.1597     -0.00000
     14       7.7329     -0.00000
     15       8.1532     -0.00000
     16       8.5984     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.7188      1.00000
      2      -3.7552      1.00000
      3      -2.4252      1.00000
      4      -0.9556      1.00000
      5      -0.7182      1.00000
      6      -0.0036      1.00000
      7       1.3172      1.00000
      8       2.2071      1.00000
      9       3.2985      0.33396
     10       4.4825     -0.00000
     11       5.4043     -0.00000
     12       6.2823     -0.00000
     13       7.1597     -0.00000
     14       7.7329     -0.00000
     15       8.1532     -0.00000
     16       8.5984     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1993      1.00000
      2      -4.2323      1.00000
      3      -2.8957      1.00000
      4      -1.1118      1.00000
      5       1.1126      1.00000
      6       2.1353      1.00000
      7       2.3048      1.00000
      8       3.0392      1.03245
      9       3.5485     -0.02987
     10       4.2726     -0.00000
     11       4.5056     -0.00000
     12       4.8741     -0.00000
     13       6.1903     -0.00000
     14       6.8292     -0.00000
     15       7.1894     -0.00000
     16       8.6462     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1993      1.00000
      2      -4.2323      1.00000
      3      -2.8957      1.00000
      4      -1.1118      1.00000
      5       1.1126      1.00000
      6       2.1353      1.00000
      7       2.3048      1.00000
      8       3.0392      1.03245
      9       3.5485     -0.02986
     10       4.2726     -0.00000
     11       4.5056     -0.00000
     12       4.8741     -0.00000
     13       6.1903     -0.00000
     14       6.8292     -0.00000
     15       7.1894     -0.00000
     16       8.6437     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1993      1.00000
      2      -4.2323      1.00000
      3      -2.8957      1.00000
      4      -1.1118      1.00000
      5       1.1126      1.00000
      6       2.1353      1.00000
      7       2.3048      1.00000
      8       3.0392      1.03245
      9       3.5485     -0.02987
     10       4.2726     -0.00000
     11       4.5056     -0.00000
     12       4.8741     -0.00000
     13       6.1903     -0.00000
     14       6.8292     -0.00000
     15       7.1894     -0.00000
     16       8.6420     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.9135      1.00000
      2      -1.8969      1.00000
      3      -0.9838      1.00000
      4      -0.9195      1.00000
      5       0.1340      1.00000
      6       0.4925      1.00000
      7       1.7504      1.00000
      8       1.8902      1.00000
      9       2.5313      1.00000
     10       2.6421      1.00006
     11       4.2213     -0.00000
     12       5.0243     -0.00000
     13       5.2462     -0.00000
     14       6.1231     -0.00000
     15       7.0402     -0.00000
     16       7.3362     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9135      1.00000
      2      -1.8969      1.00000
      3      -0.9838      1.00000
      4      -0.9195      1.00000
      5       0.1340      1.00000
      6       0.4925      1.00000
      7       1.7504      1.00000
      8       1.8902      1.00000
      9       2.5313      1.00000
     10       2.6421      1.00006
     11       4.2213     -0.00000
     12       5.0243     -0.00000
     13       5.2462     -0.00000
     14       6.1231     -0.00000
     15       7.0402     -0.00000
     16       7.3362     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.9135      1.00000
      2      -1.8969      1.00000
      3      -0.9838      1.00000
      4      -0.9195      1.00000
      5       0.1340      1.00000
      6       0.4925      1.00000
      7       1.7505      1.00000
      8       1.8902      1.00000
      9       2.5313      1.00000
     10       2.6421      1.00006
     11       4.2213     -0.00000
     12       5.0243     -0.00000
     13       5.2462     -0.00000
     14       6.1231     -0.00000
     15       7.0402     -0.00000
     16       7.3362     -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  -0.005  -0.000
 13.768  23.497  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.465  -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   1.879   0.000  -0.000   5.465
 -0.000  -0.000   5.465  -0.000   0.000  15.757  -0.000   0.000
 -0.005  -0.009  -0.000   5.468  -0.000  -0.000  15.764  -0.000
 -0.000  -0.000   0.000  -0.000   5.465   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.768  23.497   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879  -0.000   0.000   5.465  -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   1.879   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.757  -0.000   0.000
 -0.005  -0.009  -0.000   5.468  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.758 -61.826  -0.000  -0.270   0.000   0.000   0.009  -0.000
-61.826  33.021   0.000   0.135  -0.000  -0.000  -0.003   0.000
 -0.000   0.000   2.058   0.000  -0.000  -0.319  -0.000   0.000
 -0.270   0.135   0.000   1.685  -0.000  -0.000  -0.258   0.000
  0.000  -0.000  -0.000  -0.000   2.058   0.000   0.000  -0.319
  0.000  -0.000  -0.319  -0.000   0.000   0.050   0.000  -0.000
  0.009  -0.003  -0.000  -0.258   0.000   0.000   0.040  -0.000
 -0.000   0.000   0.000   0.000  -0.319  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.012   0.006  -0.000   0.001   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
  0.001  -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     57.6255: real time     57.8357
    FORNL :  cpu time      0.2266: real time      0.2283
    FORCOR:  cpu time      1.2542: real time      1.2571
    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-06 -.297E-05 0.179E+03   0.385E-13 0.261E-13 -.179E+03   -.814E-06 0.289E-05 -.848E+00
   -.550E-06 -.197E-05 0.920E+02   0.134E-13 0.970E-15 -.916E+02   -.180E-06 0.222E-05 -.435E+00
   -.155E-05 -.171E-05 0.606E-01   -.142E-12 -.755E-13 -.631E-01   0.173E-05 0.177E-05 0.620E-03
   -.101E-04 -.524E-05 -.920E+02   0.131E-12 0.771E-13 0.915E+02   0.115E-04 0.624E-05 0.428E+00
   -.186E-05 -.194E-05 -.179E+03   -.366E-13 -.253E-13 0.179E+03   0.212E-05 0.191E-05 0.871E+00
 -----------------------------------------------------------------------------------------------
   -.132E-04 -.142E-04 -.109E-01   0.439E-14 0.346E-14 0.568E-13   0.144E-04 0.150E-04 0.168E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.011036
      0.00000      0.00000      2.39754        -0.000001      0.000000     -0.016079
      1.42873      0.82488      4.72446        -0.000000     -0.000000     -0.002986
      2.85746      1.64976      7.05058         0.000002      0.000001      0.009210
      0.00000      0.00000      9.44427        -0.000000     -0.000000      0.020891
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.007436


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.83137377 eV

  energy  without entropy=      -13.83118664  energy(sigma->0) =      -13.83131139
 
 d Force =-0.1376851E-03[-0.173E-03,-0.102E-03]  d Energy =-0.1343886E-03-0.330E-05
 d Force =-0.1660811E+01[-0.166E+01,-0.166E+01]  d Ewald  =-0.1660811E+01 0.147E-07


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


    POTLOK:  cpu time      1.2549: real time      1.2580


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.380E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.5767
 eigenvalue spectrum of G is 14.5767


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


    WAVPRE:  cpu time      0.0040: real time      0.0644
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0286: real time      0.0287
    POTLOK:  cpu time      1.2546: real time      1.2576
    EDDIAG:  cpu time     77.5581: real time     77.8491
    CHARGE:  cpu time      0.0991: real time      0.0996
 writing wavefunctions
     LOOP+:  cpu time   1089.6933: real time   1094.0600


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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time     77.8460: real time     78.1380
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0995: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     79.2050: real time     79.5456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9365364E-02  (-0.4971397E-02)
 number of electron      15.0000000 magnetization      -0.0013810
 augmentation part       -0.0011019 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -682.56577389
  -exchange      EXHF   =        33.16085330
  -V(xc)+E(xc)   XCENC  =       -83.58373560
  PAW double counting   =     99827.07789733   -99726.11095141
  entropy T*S    EENTRO =        -0.00142985
  eigenvalues    EBANDS =       -33.51048827
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82200235 eV

  energy without entropy =      -13.82057251  energy(sigma->0) =      -13.82152574
  exchange ACFDT corr.  =        -0.00724538  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time     77.7019: real time     77.9925
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.0594: real time     79.3536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3653189E-02  (-0.3651426E-02)
 number of electron      15.0000000 magnetization      -0.0013896
 augmentation part       -0.0010906 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.53665196
  -exchange      EXHF   =        33.15552360
  -V(xc)+E(xc)   XCENC  =       -83.58561831
  PAW double counting   =     99799.35951738   -99698.39251735
  entropy T*S    EENTRO =        -0.00155829
  eigenvalues    EBANDS =       -34.53588972
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82565554 eV

  energy without entropy =      -13.82409726  energy(sigma->0) =      -13.82513612
  exchange ACFDT corr.  =        -0.00743318  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time     78.1016: real time     78.3953
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     79.4583: real time     79.7556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2758058E-02  (-0.2283271E-02)
 number of electron      15.0000000 magnetization      -0.0013988
 augmentation part       -0.0010831 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -680.98116760
  -exchange      EXHF   =        33.15116681
  -V(xc)+E(xc)   XCENC  =       -83.58714580
  PAW double counting   =     99780.94975269   -99679.98273446
  entropy T*S    EENTRO =        -0.00154030
  eigenvalues    EBANDS =       -35.08813762
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82841360 eV

  energy without entropy =      -13.82687330  energy(sigma->0) =      -13.82790017
  exchange ACFDT corr.  =        -0.00754754  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time     77.6302: real time     77.9215
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0995: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     78.9878: real time     79.2826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1674557E-02  (-0.1133352E-02)
 number of electron      15.0000000 magnetization      -0.0014085
 augmentation part       -0.0010834 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.15998003
  -exchange      EXHF   =        33.14993249
  -V(xc)+E(xc)   XCENC  =       -83.58758207
  PAW double counting   =     99783.79057618   -99682.82366434
  entropy T*S    EENTRO =        -0.00149138
  eigenvalues    EBANDS =       -34.90924076
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83008816 eV

  energy without entropy =      -13.82859677  energy(sigma->0) =      -13.82959103
  exchange ACFDT corr.  =        -0.00753886  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time     77.7142: real time     78.0056
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.0716: real time     79.3664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7734139E-03  (-0.4923466E-03)
 number of electron      15.0000000 magnetization      -0.0014187
 augmentation part       -0.0010832 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.44999472
  -exchange      EXHF   =        33.15041534
  -V(xc)+E(xc)   XCENC  =       -83.58743827
  PAW double counting   =     99799.97454831   -99699.00787229
  entropy T*S    EENTRO =        -0.00148878
  eigenvalues    EBANDS =       -34.62043921
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83086157 eV

  energy without entropy =      -13.82937279  energy(sigma->0) =      -13.83036531
  exchange ACFDT corr.  =        -0.00750749  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4574
    SETDIJ:  cpu time      0.7986: real time      0.8001
    TRIAL :  cpu time     77.8143: real time     78.1052
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.1706: real time     79.4650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3613847E-03  (-0.2635838E-03)
 number of electron      15.0000000 magnetization      -0.0014291
 augmentation part       -0.0010771 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.47481768
  -exchange      EXHF   =        33.15093320
  -V(xc)+E(xc)   XCENC  =       -83.58728331
  PAW double counting   =     99824.39448272   -99723.42792815
  entropy T*S    EENTRO =        -0.00151294
  eigenvalues    EBANDS =       -34.59653162
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83122296 eV

  energy without entropy =      -13.82971002  energy(sigma->0) =      -13.83071864
  exchange ACFDT corr.  =        -0.00751805  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4575
    SETDIJ:  cpu time      0.7972: real time      0.7988
    TRIAL :  cpu time     77.4749: real time     77.7645
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     78.8299: real time     79.1231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1766849E-03  (-0.1231638E-03)
 number of electron      15.0000000 magnetization      -0.0014395
 augmentation part       -0.0010654 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.37052161
  -exchange      EXHF   =        33.15115964
  -V(xc)+E(xc)   XCENC  =       -83.58721579
  PAW double counting   =     99854.19793950   -99753.23143084
  entropy T*S    EENTRO =        -0.00152644
  eigenvalues    EBANDS =       -34.70122827
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83139964 eV

  energy without entropy =      -13.82987321  energy(sigma->0) =      -13.83089083
  exchange ACFDT corr.  =        -0.00755002  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7996: real time      0.8012
    TRIAL :  cpu time     77.7208: real time     78.0128
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1000: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time     79.0792: real time     79.3747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9675884E-04  (-0.9394574E-04)
 number of electron      15.0000000 magnetization      -0.0014500
 augmentation part       -0.0010507 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.34975167
  -exchange      EXHF   =        33.15136331
  -V(xc)+E(xc)   XCENC  =       -83.58714220
  PAW double counting   =     99886.53701653   -99785.57056442
  entropy T*S    EENTRO =        -0.00152803
  eigenvalues    EBANDS =       -34.72230217
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83149640 eV

  energy without entropy =      -13.82996837  energy(sigma->0) =      -13.83098706
  exchange ACFDT corr.  =        -0.00756896  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4575
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     77.8431: real time     78.1355
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0994: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     79.1993: real time     79.4953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7493452E-04  (-0.5953568E-04)
 number of electron      15.0000000 magnetization      -0.0014604
 augmentation part       -0.0010352 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.41110313
  -exchange      EXHF   =        33.15150486
  -V(xc)+E(xc)   XCENC  =       -83.58708528
  PAW double counting   =     99917.82028292   -99816.85380008
  entropy T*S    EENTRO =        -0.00153506
  eigenvalues    EBANDS =       -34.66125325
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83157134 eV

  energy without entropy =      -13.83003628  energy(sigma->0) =      -13.83105965
  exchange ACFDT corr.  =        -0.00757450  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.8007: real time      0.8023
    TRIAL :  cpu time     77.6127: real time     77.9080
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0996: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     78.9722: real time     79.2710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4598382E-04  (-0.3238260E-04)
 number of electron      15.0000000 magnetization      -0.0014710
 augmentation part       -0.0010212 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.44470063
  -exchange      EXHF   =        33.15143591
  -V(xc)+E(xc)   XCENC  =       -83.58710165
  PAW double counting   =     99946.11457880   -99845.14801293
  entropy T*S    EENTRO =        -0.00155168
  eigenvalues    EBANDS =       -34.62769242
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83161732 eV

  energy without entropy =      -13.83006564  energy(sigma->0) =      -13.83110009
  exchange ACFDT corr.  =        -0.00758368  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7999: real time      0.8015
    TRIAL :  cpu time     77.6419: real time     77.9345
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1030: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time     79.0035: real time     79.2997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2595790E-04  (-0.1781968E-04)
 number of electron      15.0000000 magnetization      -0.0014815
 augmentation part       -0.0010096 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.41691996
  -exchange      EXHF   =        33.15122375
  -V(xc)+E(xc)   XCENC  =       -83.58717094
  PAW double counting   =     99970.18858822   -99869.22197769
  entropy T*S    EENTRO =        -0.00156790
  eigenvalues    EBANDS =       -34.65524564
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83164328 eV

  energy without entropy =      -13.83007538  energy(sigma->0) =      -13.83112065
  exchange ACFDT corr.  =        -0.00760137  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     77.7348: real time     78.0268
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     79.0928: real time     79.3884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1322997E-04  (-0.7945195E-05)
 number of electron      15.0000000 magnetization      -0.0014921
 augmentation part       -0.0010000 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.38012809
  -exchange      EXHF   =        33.15105317
  -V(xc)+E(xc)   XCENC  =       -83.58722697
  PAW double counting   =     99990.48047026   -99889.51385716
  entropy T*S    EENTRO =        -0.00157665
  eigenvalues    EBANDS =       -34.69181048
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83165651 eV

  energy without entropy =      -13.83007985  energy(sigma->0) =      -13.83113096
  exchange ACFDT corr.  =        -0.00761878  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7993: real time      0.8008
    TRIAL :  cpu time     77.9133: real time     78.2076
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.6857: real time     77.9789
    CHARGE:  cpu time      0.0990: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time    156.9564: real time    157.5472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6152429E-05  (-0.4145965E-05)
 number of electron      15.0000000 magnetization      -0.0015025
 augmentation part       -0.0009921 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       383.13002641
  -Hartree energ DENC   =      -681.37561566
  -exchange      EXHF   =        33.15106804
  -V(xc)+E(xc)   XCENC  =       -83.58723544
  PAW double counting   =    100007.92553060   -99906.95892770
  entropy T*S    EENTRO =        -0.00158059
  eigenvalues    EBANDS =       -34.69626962
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83166266 eV

  energy without entropy =      -13.83008207  energy(sigma->0) =      -13.83113580
  exchange ACFDT corr.  =        -0.00762934  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9517


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.9103       2 -69.7578       3 -69.8409       4 -69.7569       5 -69.9078
 
 
 
 E-fermi :   3.2580     XC(G=0):  -5.1368     alpha+bet : -8.9779

 Fermi energy:         3.2580387171

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8224      1.00000
      2      -9.8876      1.00000
      3      -8.5807      1.00000
      4      -6.7768      1.00000
      5      -4.3917      1.00000
      6      -1.6097      1.00000
      7       1.5368      1.00000
      8       4.5314     -0.00000
      9       5.3863     -0.00000
     10       7.9098     -0.00000
     11       7.9337     -0.00000
     12      11.8740      0.00000
     13      12.1412      0.00000
     14      16.1258      0.00000
     15      16.1400      0.00000
     16      16.1577      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3529      1.00000
      2      -9.4166      1.00000
      3      -8.1070      1.00000
      4      -6.3002      1.00000
      5      -3.9065      1.00000
      6      -1.1376      1.00000
      7       2.0142      1.00000
      8       4.9410     -0.00000
      9       5.7779     -0.00000
     10       8.2776     -0.00000
     11       8.3034     -0.00000
     12      11.4058      0.00000
     13      11.9041      0.00000
     14      12.2729      0.00000
     15      12.6731      0.00000
     16      13.2253      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3529      1.00000
      2      -9.4166      1.00000
      3      -8.1070      1.00000
      4      -6.3002      1.00000
      5      -3.9065      1.00000
      6      -1.1376      1.00000
      7       2.0142      1.00000
      8       4.9410     -0.00000
      9       5.7779     -0.00000
     10       8.2776     -0.00000
     11       8.3034     -0.00000
     12      11.4058      0.00000
     13      11.9041      0.00000
     14      12.2729      0.00000
     15      12.6730      0.00000
     16      13.2255      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3529      1.00000
      2      -9.4166      1.00000
      3      -8.1070      1.00000
      4      -6.3002      1.00000
      5      -3.9065      1.00000
      6      -1.1376      1.00000
      7       2.0142      1.00000
      8       4.9410     -0.00000
      9       5.7779     -0.00000
     10       8.2776     -0.00000
     11       8.3034     -0.00000
     12      11.4058      0.00000
     13      11.9041      0.00000
     14      12.2729      0.00000
     15      12.6730      0.00000
     16      13.2253      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9432      1.00000
      2      -8.0022      1.00000
      3      -6.6840      1.00000
      4      -4.8696      1.00000
      5      -2.4581      1.00000
      6       0.2671      1.00000
      7       3.3484      0.14946
      8       5.6727     -0.00000
      9       6.5249     -0.00000
     10       6.9553     -0.00000
     11       7.0325     -0.00000
     12       8.1143     -0.00000
     13       9.3813      0.00000
     14       9.5509      0.00000
     15       9.7828      0.00000
     16      11.5610      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9432      1.00000
      2      -8.0022      1.00000
      3      -6.6840      1.00000
      4      -4.8696      1.00000
      5      -2.4581      1.00000
      6       0.2671      1.00000
      7       3.3484      0.14946
      8       5.6727     -0.00000
      9       6.5249     -0.00000
     10       6.9553     -0.00000
     11       7.0325     -0.00000
     12       8.1143     -0.00000
     13       9.3813      0.00000
     14       9.5509      0.00000
     15       9.7828      0.00000
     16      11.5572      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9432      1.00000
      2      -8.0022      1.00000
      3      -6.6840      1.00000
      4      -4.8696      1.00000
      5      -2.4581      1.00000
      6       0.2671      1.00000
      7       3.3484      0.14946
      8       5.6727     -0.00000
      9       6.5249     -0.00000
     10       6.9553     -0.00000
     11       7.0325     -0.00000
     12       8.1143     -0.00000
     13       9.3813      0.00000
     14       9.5509      0.00000
     15       9.7828      0.00000
     16      11.5550      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5857      1.00000
      2      -5.6367      1.00000
      3      -4.3060      1.00000
      4      -2.4967      1.00000
      5      -0.1791      1.00000
      6       0.9419      1.00000
      7       1.9214      1.00000
      8       2.8491      1.00708
      9       3.4332     -0.00862
     10       5.0634     -0.00000
     11       5.7423     -0.00000
     12       7.2701     -0.00000
     13       8.2574     -0.00000
     14       8.9214      0.00000
     15       9.5731      0.00000
     16      10.6682      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5857      1.00000
      2      -5.6367      1.00000
      3      -4.3060      1.00000
      4      -2.4967      1.00000
      5      -0.1791      1.00000
      6       0.9419      1.00000
      7       1.9214      1.00000
      8       2.8491      1.00708
      9       3.4332     -0.00862
     10       5.0634     -0.00000
     11       5.7423     -0.00000
     12       7.2701     -0.00000
     13       8.2574     -0.00000
     14       8.9214      0.00000
     15       9.5731      0.00000
     16      10.6710      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5857      1.00000
      2      -5.6367      1.00000
      3      -4.3060      1.00000
      4      -2.4967      1.00000
      5      -0.1791      1.00000
      6       0.9419      1.00000
      7       1.9214      1.00000
      8       2.8491      1.00708
      9       3.4332     -0.00862
     10       5.0634     -0.00000
     11       5.7423     -0.00000
     12       7.2701     -0.00000
     13       8.2575     -0.00000
     14       8.9214      0.00000
     15       9.5731      0.00000
     16      10.6678      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2579      1.00000
      3      -2.3331      1.00000
      4      -2.3251      1.00000
      5      -1.2289      1.00000
      6      -0.8535      1.00000
      7       0.6378      1.00000
      8       1.3670      1.00000
      9       3.3313      0.20686
     10       3.4875     -0.03476
     11       5.6583     -0.00000
     12       6.0019     -0.00000
     13       8.3360     -0.00000
     14       8.8104      0.00000
     15      10.2848      0.00000
     16      10.5048      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2579      1.00000
      3      -2.3331      1.00000
      4      -2.3251      1.00000
      5      -1.2289      1.00000
      6      -0.8535      1.00000
      7       0.6378      1.00000
      8       1.3670      1.00000
      9       3.3313      0.20685
     10       3.4875     -0.03476
     11       5.6583     -0.00000
     12       6.0019     -0.00000
     13       8.3360     -0.00000
     14       8.8104      0.00000
     15      10.2848      0.00000
     16      10.5047      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2579      1.00000
      3      -2.3331      1.00000
      4      -2.3251      1.00000
      5      -1.2289      1.00000
      6      -0.8535      1.00000
      7       0.6378      1.00000
      8       1.3670      1.00000
      9       3.3313      0.20684
     10       3.4875     -0.03476
     11       5.6583     -0.00000
     12       6.0019     -0.00000
     13       8.3360     -0.00000
     14       8.8104      0.00000
     15      10.2848      0.00000
     16      10.5049      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4136      1.00000
      2      -8.4741      1.00000
      3      -7.1589      1.00000
      4      -5.3468      1.00000
      5      -2.9395      1.00000
      6      -0.1968      1.00000
      7       2.9333      1.02260
      8       5.7113     -0.00000
      9       6.5434     -0.00000
     10       8.5822     -0.00000
     11       8.7079     -0.00000
     12       9.3497      0.00000
     13       9.4960      0.00000
     14       9.7674      0.00000
     15       9.9708      0.00000
     16      10.6761      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4136      1.00000
      2      -8.4741      1.00000
      3      -7.1589      1.00000
      4      -5.3468      1.00000
      5      -2.9395      1.00000
      6      -0.1968      1.00000
      7       2.9333      1.02260
      8       5.7113     -0.00000
      9       6.5434     -0.00000
     10       8.5822     -0.00000
     11       8.7079     -0.00000
     12       9.3497      0.00000
     13       9.4960      0.00000
     14       9.7674      0.00000
     15       9.9708      0.00000
     16      10.6763      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4136      1.00000
      2      -8.4741      1.00000
      3      -7.1589      1.00000
      4      -5.3468      1.00000
      5      -2.9395      1.00000
      6      -0.1968      1.00000
      7       2.9333      1.02260
      8       5.7113     -0.00000
      9       6.5434     -0.00000
     10       8.5822     -0.00000
     11       8.7079     -0.00000
     12       9.3497      0.00000
     13       9.4960      0.00000
     14       9.7674      0.00000
     15       9.9708      0.00000
     16      10.6761      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5322      1.00000
      2      -6.5854      1.00000
      3      -5.2590      1.00000
      4      -3.4431      1.00000
      5      -1.0368      1.00000
      6       1.6052      1.00000
      7       3.6041     -0.01655
      8       4.5614     -0.00000
      9       5.1323     -0.00000
     10       5.9717     -0.00000
     11       6.9626     -0.00000
     12       7.4438     -0.00000
     13       7.8147     -0.00000
     14       8.1635     -0.00000
     15       8.2650     -0.00000
     16       9.3063      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5322      1.00000
      2      -6.5854      1.00000
      3      -5.2590      1.00000
      4      -3.4431      1.00000
      5      -1.0368      1.00000
      6       1.6052      1.00000
      7       3.6041     -0.01655
      8       4.5614     -0.00000
      9       5.1323     -0.00000
     10       5.9717     -0.00000
     11       6.9626     -0.00000
     12       7.4438     -0.00000
     13       7.8147     -0.00000
     14       8.1635     -0.00000
     15       8.2650     -0.00000
     16       9.3063      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5322      1.00000
      2      -6.5854      1.00000
      3      -5.2590      1.00000
      4      -3.4431      1.00000
      5      -1.0368      1.00000
      6       1.6052      1.00000
      7       3.6041     -0.01655
      8       4.5614     -0.00000
      9       5.1323     -0.00000
     10       5.9717     -0.00000
     11       6.9626     -0.00000
     12       7.4438     -0.00000
     13       7.8147     -0.00000
     14       8.1635     -0.00000
     15       8.2650     -0.00000
     16       9.3063      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5322      1.00000
      2      -6.5854      1.00000
      3      -5.2590      1.00000
      4      -3.4431      1.00000
      5      -1.0368      1.00000
      6       1.6052      1.00000
      7       3.6041     -0.01655
      8       4.5614     -0.00000
      9       5.1323     -0.00000
     10       5.9717     -0.00000
     11       6.9626     -0.00000
     12       7.4438     -0.00000
     13       7.8147     -0.00000
     14       8.1635     -0.00000
     15       8.2650     -0.00000
     16       9.6567      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5322      1.00000
      2      -6.5854      1.00000
      3      -5.2590      1.00000
      4      -3.4431      1.00000
      5      -1.0368      1.00000
      6       1.6052      1.00000
      7       3.6041     -0.01655
      8       4.5614     -0.00000
      9       5.1323     -0.00000
     10       5.9717     -0.00000
     11       6.9626     -0.00000
     12       7.4438     -0.00000
     13       7.8147     -0.00000
     14       8.1635     -0.00000
     15       8.2650     -0.00000
     16       9.3063      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5322      1.00000
      2      -6.5854      1.00000
      3      -5.2590      1.00000
      4      -3.4431      1.00000
      5      -1.0368      1.00000
      6       1.6052      1.00000
      7       3.6041     -0.01655
      8       4.5614     -0.00000
      9       5.1323     -0.00000
     10       5.9717     -0.00000
     11       6.9626     -0.00000
     12       7.4438     -0.00000
     13       7.8147     -0.00000
     14       8.1635     -0.00000
     15       8.2650     -0.00000
     16       9.3064      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6974      1.00000
      2      -3.7442      1.00000
      3      -2.4178      1.00000
      4      -0.9351      1.00000
      5      -0.7096      1.00000
      6       0.0056      1.00000
      7       1.3202      1.00000
      8       2.2005      1.00000
      9       3.3052      0.30093
     10       4.4816     -0.00000
     11       5.3993     -0.00000
     12       6.2936     -0.00000
     13       7.1612     -0.00000
     14       7.7241     -0.00000
     15       8.1468     -0.00000
     16       8.6034     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6974      1.00000
      2      -3.7442      1.00000
      3      -2.4178      1.00000
      4      -0.9351      1.00000
      5      -0.7096      1.00000
      6       0.0056      1.00000
      7       1.3202      1.00000
      8       2.2005      1.00000
      9       3.3052      0.30093
     10       4.4816     -0.00000
     11       5.3993     -0.00000
     12       6.2936     -0.00000
     13       7.1612     -0.00000
     14       7.7241     -0.00000
     15       8.1468     -0.00000
     16       8.6034     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.6974      1.00000
      2      -3.7442      1.00000
      3      -2.4178      1.00000
      4      -0.9351      1.00000
      5      -0.7096      1.00000
      6       0.0056      1.00000
      7       1.3202      1.00000
      8       2.2005      1.00000
      9       3.3052      0.30092
     10       4.4816     -0.00000
     11       5.3993     -0.00000
     12       6.2936     -0.00000
     13       7.1612     -0.00000
     14       7.7241     -0.00000
     15       8.1468     -0.00000
     16       8.6034     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6974      1.00000
      2      -3.7442      1.00000
      3      -2.4178      1.00000
      4      -0.9351      1.00000
      5      -0.7096      1.00000
      6       0.0056      1.00000
      7       1.3202      1.00000
      8       2.2005      1.00000
      9       3.3052      0.30093
     10       4.4816     -0.00000
     11       5.3993     -0.00000
     12       6.2936     -0.00000
     13       7.1612     -0.00000
     14       7.7241     -0.00000
     15       8.1468     -0.00000
     16       8.6034     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6974      1.00000
      2      -3.7442      1.00000
      3      -2.4178      1.00000
      4      -0.9351      1.00000
      5      -0.7096      1.00000
      6       0.0056      1.00000
      7       1.3202      1.00000
      8       2.2005      1.00000
      9       3.3052      0.30092
     10       4.4816     -0.00000
     11       5.3993     -0.00000
     12       6.2936     -0.00000
     13       7.1612     -0.00000
     14       7.7241     -0.00000
     15       8.1468     -0.00000
     16       8.6034     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.6974      1.00000
      2      -3.7442      1.00000
      3      -2.4178      1.00000
      4      -0.9351      1.00000
      5      -0.7096      1.00000
      6       0.0056      1.00000
      7       1.3202      1.00000
      8       2.2005      1.00000
      9       3.3052      0.30093
     10       4.4816     -0.00000
     11       5.3993     -0.00000
     12       6.2936     -0.00000
     13       7.1612     -0.00000
     14       7.7241     -0.00000
     15       8.1468     -0.00000
     16       8.6034     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1779      1.00000
      2      -4.2214      1.00000
      3      -2.8886      1.00000
      4      -1.1055      1.00000
      5       1.1056      1.00000
      6       2.1550      1.00000
      7       2.3234      1.00000
      8       3.0501      1.02785
      9       3.5552     -0.02792
     10       4.2760     -0.00000
     11       4.5100     -0.00000
     12       4.8798     -0.00000
     13       6.1957     -0.00000
     14       6.8324     -0.00000
     15       7.1702     -0.00000
     16       8.6420     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1779      1.00000
      2      -4.2214      1.00000
      3      -2.8886      1.00000
      4      -1.1055      1.00000
      5       1.1056      1.00000
      6       2.1550      1.00000
      7       2.3234      1.00000
      8       3.0501      1.02785
      9       3.5552     -0.02792
     10       4.2760     -0.00000
     11       4.5100     -0.00000
     12       4.8798     -0.00000
     13       6.1958     -0.00000
     14       6.8324     -0.00000
     15       7.1702     -0.00000
     16       8.6536     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1779      1.00000
      2      -4.2214      1.00000
      3      -2.8886      1.00000
      4      -1.1055      1.00000
      5       1.1056      1.00000
      6       2.1550      1.00000
      7       2.3234      1.00000
      8       3.0501      1.02785
      9       3.5552     -0.02792
     10       4.2760     -0.00000
     11       4.5100     -0.00000
     12       4.8798     -0.00000
     13       6.1957     -0.00000
     14       6.8324     -0.00000
     15       7.1702     -0.00000
     16       8.6379     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8920      1.00000
      2      -1.8754      1.00000
      3      -0.9714      1.00000
      4      -0.9094      1.00000
      5       0.1423      1.00000
      6       0.4998      1.00000
      7       1.7709      1.00000
      8       1.8982      1.00000
      9       2.5381      1.00000
     10       2.6496      1.00008
     11       4.2221     -0.00000
     12       5.0154     -0.00000
     13       5.2376     -0.00000
     14       6.1273     -0.00000
     15       7.0396     -0.00000
     16       7.3328     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8920      1.00000
      2      -1.8754      1.00000
      3      -0.9714      1.00000
      4      -0.9094      1.00000
      5       0.1423      1.00000
      6       0.4998      1.00000
      7       1.7709      1.00000
      8       1.8982      1.00000
      9       2.5381      1.00000
     10       2.6496      1.00008
     11       4.2221     -0.00000
     12       5.0154     -0.00000
     13       5.2376     -0.00000
     14       6.1273     -0.00000
     15       7.0396     -0.00000
     16       7.3328     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8920      1.00000
      2      -1.8754      1.00000
      3      -0.9714      1.00000
      4      -0.9094      1.00000
      5       0.1423      1.00000
      6       0.4998      1.00000
      7       1.7709      1.00000
      8       1.8982      1.00000
      9       2.5381      1.00000
     10       2.6496      1.00008
     11       4.2221     -0.00000
     12       5.0154     -0.00000
     13       5.2376     -0.00000
     14       6.1273     -0.00000
     15       7.0396     -0.00000
     16       7.3328     -0.00000
 Fermi energy:         3.2580387171

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8230      1.00000
      2      -9.8881      1.00000
      3      -8.5812      1.00000
      4      -6.7778      1.00000
      5      -4.3923      1.00000
      6      -1.6103      1.00000
      7       1.5361      1.00000
      8       4.5310     -0.00000
      9       5.3862     -0.00000
     10       7.9096     -0.00000
     11       7.9334     -0.00000
     12      11.8737      0.00000
     13      12.1410      0.00000
     14      16.1273      0.00000
     15      16.1541      0.00000
     16      16.2024      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3535      1.00000
      2      -9.4172      1.00000
      3      -8.1076      1.00000
      4      -6.3012      1.00000
      5      -3.9072      1.00000
      6      -1.1382      1.00000
      7       2.0135      1.00000
      8       4.9406     -0.00000
      9       5.7779     -0.00000
     10       8.2774     -0.00000
     11       8.3032     -0.00000
     12      11.4054      0.00000
     13      11.9037      0.00000
     14      12.2727      0.00000
     15      12.6727      0.00000
     16      13.2260      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3535      1.00000
      2      -9.4172      1.00000
      3      -8.1076      1.00000
      4      -6.3012      1.00000
      5      -3.9072      1.00000
      6      -1.1382      1.00000
      7       2.0135      1.00000
      8       4.9406     -0.00000
      9       5.7779     -0.00000
     10       8.2774     -0.00000
     11       8.3032     -0.00000
     12      11.4054      0.00000
     13      11.9037      0.00000
     14      12.2727      0.00000
     15      12.6727      0.00000
     16      13.2256      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3535      1.00000
      2      -9.4172      1.00000
      3      -8.1076      1.00000
      4      -6.3012      1.00000
      5      -3.9072      1.00000
      6      -1.1382      1.00000
      7       2.0135      1.00000
      8       4.9406     -0.00000
      9       5.7779     -0.00000
     10       8.2774     -0.00000
     11       8.3032     -0.00000
     12      11.4054      0.00000
     13      11.9037      0.00000
     14      12.2727      0.00000
     15      12.6727      0.00000
     16      13.2248      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9438      1.00000
      2      -8.0027      1.00000
      3      -6.6846      1.00000
      4      -4.8707      1.00000
      5      -2.4587      1.00000
      6       0.2665      1.00000
      7       3.3478      0.15125
      8       5.6723     -0.00000
      9       6.5245     -0.00000
     10       6.9548     -0.00000
     11       7.0324     -0.00000
     12       8.1138     -0.00000
     13       9.3809      0.00000
     14       9.5504      0.00000
     15       9.7822      0.00000
     16      11.5599      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9438      1.00000
      2      -8.0027      1.00000
      3      -6.6846      1.00000
      4      -4.8707      1.00000
      5      -2.4587      1.00000
      6       0.2665      1.00000
      7       3.3478      0.15125
      8       5.6723     -0.00000
      9       6.5245     -0.00000
     10       6.9548     -0.00000
     11       7.0324     -0.00000
     12       8.1138     -0.00000
     13       9.3809      0.00000
     14       9.5504      0.00000
     15       9.7822      0.00000
     16      11.5543      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9438      1.00000
      2      -8.0027      1.00000
      3      -6.6846      1.00000
      4      -4.8707      1.00000
      5      -2.4587      1.00000
      6       0.2665      1.00000
      7       3.3478      0.15125
      8       5.6723     -0.00000
      9       6.5245     -0.00000
     10       6.9548     -0.00000
     11       7.0324     -0.00000
     12       8.1138     -0.00000
     13       9.3809      0.00000
     14       9.5504      0.00000
     15       9.7822      0.00000
     16      11.7311      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.6373      1.00000
      3      -4.3067      1.00000
      4      -2.4980      1.00000
      5      -0.1799      1.00000
      6       0.9414      1.00000
      7       1.9209      1.00000
      8       2.8485      1.00702
      9       3.4324     -0.00789
     10       5.0619     -0.00000
     11       5.7416     -0.00000
     12       7.2693     -0.00000
     13       8.2571     -0.00000
     14       8.9213      0.00000
     15       9.5726      0.00000
     16      10.6675      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.6373      1.00000
      3      -4.3067      1.00000
      4      -2.4980      1.00000
      5      -0.1799      1.00000
      6       0.9414      1.00000
      7       1.9209      1.00000
      8       2.8485      1.00702
      9       3.4324     -0.00789
     10       5.0619     -0.00000
     11       5.7416     -0.00000
     12       7.2693     -0.00000
     13       8.2571     -0.00000
     14       8.9213      0.00000
     15       9.5726      0.00000
     16      10.6725      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.6373      1.00000
      3      -4.3067      1.00000
      4      -2.4980      1.00000
      5      -0.1799      1.00000
      6       0.9414      1.00000
      7       1.9209      1.00000
      8       2.8485      1.00702
      9       3.4324     -0.00789
     10       5.0619     -0.00000
     11       5.7416     -0.00000
     12       7.2693     -0.00000
     13       8.2571     -0.00000
     14       8.9213      0.00000
     15       9.5726      0.00000
     16      10.6675      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2585      1.00000
      3      -2.3337      1.00000
      4      -2.3258      1.00000
      5      -1.2296      1.00000
      6      -0.8542      1.00000
      7       0.6367      1.00000
      8       1.3653      1.00000
      9       3.3299      0.21125
     10       3.4870     -0.03471
     11       5.6575     -0.00000
     12       6.0015     -0.00000
     13       8.3353     -0.00000
     14       8.8100      0.00000
     15      10.2844      0.00000
     16      10.5042      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2585      1.00000
      3      -2.3337      1.00000
      4      -2.3258      1.00000
      5      -1.2296      1.00000
      6      -0.8542      1.00000
      7       0.6367      1.00000
      8       1.3653      1.00000
      9       3.3299      0.21126
     10       3.4870     -0.03471
     11       5.6575     -0.00000
     12       6.0015     -0.00000
     13       8.3353     -0.00000
     14       8.8100      0.00000
     15      10.2844      0.00000
     16      10.5042      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2585      1.00000
      3      -2.3337      1.00000
      4      -2.3258      1.00000
      5      -1.2296      1.00000
      6      -0.8542      1.00000
      7       0.6367      1.00000
      8       1.3653      1.00000
      9       3.3299      0.21126
     10       3.4870     -0.03471
     11       5.6575     -0.00000
     12       6.0015     -0.00000
     13       8.3353     -0.00000
     14       8.8100      0.00000
     15      10.2846      0.00000
     16      10.5049      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4142      1.00000
      2      -8.4747      1.00000
      3      -7.1595      1.00000
      4      -5.3479      1.00000
      5      -2.9401      1.00000
      6      -0.1973      1.00000
      7       2.9326      1.02246
      8       5.7109     -0.00000
      9       6.5433     -0.00000
     10       8.5818     -0.00000
     11       8.7077     -0.00000
     12       9.3493      0.00000
     13       9.4956      0.00000
     14       9.7669      0.00000
     15       9.9705      0.00000
     16      10.6756      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4142      1.00000
      2      -8.4747      1.00000
      3      -7.1595      1.00000
      4      -5.3479      1.00000
      5      -2.9401      1.00000
      6      -0.1973      1.00000
      7       2.9326      1.02246
      8       5.7109     -0.00000
      9       6.5433     -0.00000
     10       8.5818     -0.00000
     11       8.7077     -0.00000
     12       9.3493      0.00000
     13       9.4956      0.00000
     14       9.7669      0.00000
     15       9.9705      0.00000
     16      10.6772      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4142      1.00000
      2      -8.4747      1.00000
      3      -7.1595      1.00000
      4      -5.3479      1.00000
      5      -2.9401      1.00000
      6      -0.1973      1.00000
      7       2.9326      1.02246
      8       5.7109     -0.00000
      9       6.5433     -0.00000
     10       8.5818     -0.00000
     11       8.7077     -0.00000
     12       9.3493      0.00000
     13       9.4956      0.00000
     14       9.7669      0.00000
     15       9.9705      0.00000
     16      10.6760      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5328      1.00000
      2      -6.5860      1.00000
      3      -5.2596      1.00000
      4      -3.4443      1.00000
      5      -1.0375      1.00000
      6       1.6047      1.00000
      7       3.6036     -0.01665
      8       4.5609     -0.00000
      9       5.1317     -0.00000
     10       5.9711     -0.00000
     11       6.9622     -0.00000
     12       7.4428     -0.00000
     13       7.8143     -0.00000
     14       8.1633     -0.00000
     15       8.2646     -0.00000
     16       9.3061      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5328      1.00000
      2      -6.5860      1.00000
      3      -5.2596      1.00000
      4      -3.4443      1.00000
      5      -1.0375      1.00000
      6       1.6047      1.00000
      7       3.6036     -0.01665
      8       4.5609     -0.00000
      9       5.1317     -0.00000
     10       5.9711     -0.00000
     11       6.9622     -0.00000
     12       7.4428     -0.00000
     13       7.8143     -0.00000
     14       8.1633     -0.00000
     15       8.2646     -0.00000
     16       9.3059      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5328      1.00000
      2      -6.5860      1.00000
      3      -5.2596      1.00000
      4      -3.4443      1.00000
      5      -1.0375      1.00000
      6       1.6047      1.00000
      7       3.6036     -0.01665
      8       4.5609     -0.00000
      9       5.1317     -0.00000
     10       5.9711     -0.00000
     11       6.9622     -0.00000
     12       7.4428     -0.00000
     13       7.8143     -0.00000
     14       8.1633     -0.00000
     15       8.2646     -0.00000
     16       9.3067      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5328      1.00000
      2      -6.5860      1.00000
      3      -5.2596      1.00000
      4      -3.4443      1.00000
      5      -1.0375      1.00000
      6       1.6047      1.00000
      7       3.6036     -0.01665
      8       4.5609     -0.00000
      9       5.1317     -0.00000
     10       5.9711     -0.00000
     11       6.9622     -0.00000
     12       7.4428     -0.00000
     13       7.8143     -0.00000
     14       8.1633     -0.00000
     15       8.2646     -0.00000
     16       9.3059      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5328      1.00000
      2      -6.5860      1.00000
      3      -5.2596      1.00000
      4      -3.4443      1.00000
      5      -1.0375      1.00000
      6       1.6047      1.00000
      7       3.6036     -0.01665
      8       4.5609     -0.00000
      9       5.1317     -0.00000
     10       5.9711     -0.00000
     11       6.9622     -0.00000
     12       7.4428     -0.00000
     13       7.8143     -0.00000
     14       8.1633     -0.00000
     15       8.2646     -0.00000
     16       9.3059      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5328      1.00000
      2      -6.5860      1.00000
      3      -5.2596      1.00000
      4      -3.4443      1.00000
      5      -1.0375      1.00000
      6       1.6047      1.00000
      7       3.6036     -0.01665
      8       4.5609     -0.00000
      9       5.1317     -0.00000
     10       5.9711     -0.00000
     11       6.9622     -0.00000
     12       7.4428     -0.00000
     13       7.8143     -0.00000
     14       8.1633     -0.00000
     15       8.2646     -0.00000
     16       9.3077      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6980      1.00000
      2      -3.7448      1.00000
      3      -2.4184      1.00000
      4      -0.9357      1.00000
      5      -0.7108      1.00000
      6       0.0049      1.00000
      7       1.3196      1.00000
      8       2.1996      1.00000
      9       3.3036      0.30671
     10       4.4810     -0.00000
     11       5.3985     -0.00000
     12       6.2932     -0.00000
     13       7.1607     -0.00000
     14       7.7236     -0.00000
     15       8.1463     -0.00000
     16       8.6029     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6980      1.00000
      2      -3.7448      1.00000
      3      -2.4184      1.00000
      4      -0.9357      1.00000
      5      -0.7108      1.00000
      6       0.0049      1.00000
      7       1.3196      1.00000
      8       2.1996      1.00000
      9       3.3036      0.30671
     10       4.4810     -0.00000
     11       5.3985     -0.00000
     12       6.2932     -0.00000
     13       7.1607     -0.00000
     14       7.7236     -0.00000
     15       8.1463     -0.00000
     16       8.6029     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.6980      1.00000
      2      -3.7448      1.00000
      3      -2.4184      1.00000
      4      -0.9357      1.00000
      5      -0.7108      1.00000
      6       0.0049      1.00000
      7       1.3196      1.00000
      8       2.1996      1.00000
      9       3.3036      0.30672
     10       4.4810     -0.00000
     11       5.3985     -0.00000
     12       6.2932     -0.00000
     13       7.1607     -0.00000
     14       7.7236     -0.00000
     15       8.1463     -0.00000
     16       8.6029     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6980      1.00000
      2      -3.7448      1.00000
      3      -2.4184      1.00000
      4      -0.9357      1.00000
      5      -0.7108      1.00000
      6       0.0049      1.00000
      7       1.3196      1.00000
      8       2.1996      1.00000
      9       3.3036      0.30671
     10       4.4810     -0.00000
     11       5.3985     -0.00000
     12       6.2932     -0.00000
     13       7.1607     -0.00000
     14       7.7236     -0.00000
     15       8.1463     -0.00000
     16       8.6029     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6980      1.00000
      2      -3.7448      1.00000
      3      -2.4184      1.00000
      4      -0.9357      1.00000
      5      -0.7108      1.00000
      6       0.0049      1.00000
      7       1.3196      1.00000
      8       2.1996      1.00000
      9       3.3036      0.30672
     10       4.4810     -0.00000
     11       5.3985     -0.00000
     12       6.2932     -0.00000
     13       7.1607     -0.00000
     14       7.7236     -0.00000
     15       8.1463     -0.00000
     16       8.6029     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.6980      1.00000
      2      -3.7448      1.00000
      3      -2.4184      1.00000
      4      -0.9357      1.00000
      5      -0.7108      1.00000
      6       0.0049      1.00000
      7       1.3196      1.00000
      8       2.1996      1.00000
      9       3.3036      0.30671
     10       4.4810     -0.00000
     11       5.3985     -0.00000
     12       6.2932     -0.00000
     13       7.1607     -0.00000
     14       7.7236     -0.00000
     15       8.1463     -0.00000
     16       8.6029     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1785      1.00000
      2      -4.2220      1.00000
      3      -2.8892      1.00000
      4      -1.1068      1.00000
      5       1.1048      1.00000
      6       2.1545      1.00000
      7       2.3229      1.00000
      8       3.0496      1.02805
      9       3.5547     -0.02801
     10       4.2756     -0.00000
     11       4.5092     -0.00000
     12       4.8791     -0.00000
     13       6.1947     -0.00000
     14       6.8313     -0.00000
     15       7.1696     -0.00000
     16       8.6350     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1785      1.00000
      2      -4.2220      1.00000
      3      -2.8892      1.00000
      4      -1.1068      1.00000
      5       1.1048      1.00000
      6       2.1545      1.00000
      7       2.3229      1.00000
      8       3.0496      1.02805
      9       3.5547     -0.02801
     10       4.2756     -0.00000
     11       4.5092     -0.00000
     12       4.8791     -0.00000
     13       6.1947     -0.00000
     14       6.8313     -0.00000
     15       7.1696     -0.00000
     16       8.6329     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1785      1.00000
      2      -4.2220      1.00000
      3      -2.8892      1.00000
      4      -1.1068      1.00000
      5       1.1048      1.00000
      6       2.1545      1.00000
      7       2.3229      1.00000
      8       3.0496      1.02805
      9       3.5547     -0.02801
     10       4.2756     -0.00000
     11       4.5092     -0.00000
     12       4.8791     -0.00000
     13       6.1947     -0.00000
     14       6.8313     -0.00000
     15       7.1696     -0.00000
     16       8.6314     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8925      1.00000
      2      -1.8759      1.00000
      3      -0.9720      1.00000
      4      -0.9100      1.00000
      5       0.1416      1.00000
      6       0.4992      1.00000
      7       1.7703      1.00000
      8       1.8971      1.00000
      9       2.5369      1.00000
     10       2.6490      1.00008
     11       4.2215     -0.00000
     12       5.0145     -0.00000
     13       5.2370     -0.00000
     14       6.1261     -0.00000
     15       7.0389     -0.00000
     16       7.3324     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8925      1.00000
      2      -1.8759      1.00000
      3      -0.9720      1.00000
      4      -0.9100      1.00000
      5       0.1416      1.00000
      6       0.4992      1.00000
      7       1.7703      1.00000
      8       1.8971      1.00000
      9       2.5369      1.00000
     10       2.6490      1.00008
     11       4.2215     -0.00000
     12       5.0145     -0.00000
     13       5.2370     -0.00000
     14       6.1261     -0.00000
     15       7.0389     -0.00000
     16       7.3324     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8925      1.00000
      2      -1.8759      1.00000
      3      -0.9720      1.00000
      4      -0.9100      1.00000
      5       0.1416      1.00000
      6       0.4992      1.00000
      7       1.7703      1.00000
      8       1.8971      1.00000
      9       2.5369      1.00000
     10       2.6490      1.00008
     11       4.2215     -0.00000
     12       5.0145     -0.00000
     13       5.2370     -0.00000
     14       6.1261     -0.00000
     15       7.0389     -0.00000
     16       7.3324     -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  -0.005   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.465   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   1.879   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.757   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.764   0.000
  0.000   0.000   0.000   0.000   5.465   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768  -0.000  -0.002   0.000  -0.000  -0.005   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.465   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   1.879   0.000  -0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.757   0.000   0.000
 -0.005  -0.009   0.000   5.468  -0.000   0.000  15.764  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.720 -61.805   0.000  -0.275  -0.000  -0.000   0.009   0.000
-61.805  33.010  -0.000   0.138   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.056  -0.000  -0.000  -0.319   0.000   0.000
 -0.275   0.138  -0.000   1.687  -0.000   0.000  -0.258   0.000
 -0.000   0.000  -0.000  -0.000   2.056   0.000   0.000  -0.319
 -0.000   0.000  -0.319   0.000   0.000   0.050   0.000  -0.000
  0.009  -0.004   0.000  -0.258   0.000   0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.319  -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     57.5023: real time     57.7108
    FORNL :  cpu time      0.2262: real time      0.2280
    FORCOR:  cpu time      1.2540: real time      1.2569
    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
 -----------------------------------------------------------------------------------------------
   -.184E-05 0.604E-05 0.179E+03   0.363E-13 0.252E-13 -.178E+03   0.169E-05 -.671E-05 -.839E+00
   0.191E-05 0.249E-05 0.916E+02   0.176E-13 0.658E-15 -.912E+02   -.161E-05 -.188E-05 -.396E+00
   0.491E-05 0.101E-05 0.344E-01   -.139E-12 -.731E-13 -.328E-01   -.567E-05 -.916E-06 -.534E-02
   0.141E-04 0.410E-05 -.915E+02   0.130E-12 0.724E-13 0.912E+02   -.155E-04 -.406E-05 0.383E+00
   0.407E-05 -.571E-05 -.179E+03   -.402E-13 -.217E-13 0.178E+03   -.420E-05 0.617E-05 0.839E+00
 -----------------------------------------------------------------------------------------------
   0.252E-04 0.870E-05 0.428E-02   0.439E-14 0.346E-14 -.568E-13   -.252E-04 -.740E-05 -.177E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001      0.001022
      0.00000      0.00000      2.39922         0.000001      0.000000     -0.006776
      1.42873      0.82488      4.73264        -0.000001     -0.000000     -0.000785
      2.85746      1.64976      7.06566        -0.000001      0.000000      0.002690
      0.00000      0.00000      9.46287         0.000000      0.000000      0.003850
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.014485


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.83166266 eV

  energy  without entropy=      -13.83008207  energy(sigma->0) =      -13.83113580
 
 d Force = 0.2851333E-03[ 0.944E-04, 0.476E-03]  d Energy = 0.2888885E-03-0.376E-05
 d Force = 0.4539910E+01[ 0.453E+01, 0.455E+01]  d Ewald  = 0.4539910E+01-0.306E-06


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


    POTLOK:  cpu time      1.2550: real time      1.2580


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.331E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  18.6403
 eigenvalue spectrum of G is 18.6403


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


    WAVPRE:  cpu time      0.0039: real time      0.0451
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0284: real time      0.0285
    POTLOK:  cpu time      1.2546: real time      1.2575
    EDDIAG:  cpu time     77.9024: real time     78.1950
    CHARGE:  cpu time      0.0989: real time      0.0995
 writing wavefunctions
     LOOP+:  cpu time   1245.9290: real time   1250.8258


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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.8015: real time      0.8031
    TRIAL :  cpu time     77.8582: real time     78.1543
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.2193: real time     79.6076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1156234E-02  (-0.5807870E-03)
 number of electron      15.0000000 magnetization      -0.0015714
 augmentation part       -0.0010369 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -680.24633600
  -exchange      EXHF   =        33.14586632
  -V(xc)+E(xc)   XCENC  =       -83.58886132
  PAW double counting   =     99962.19262862   -99861.22545222
  entropy T*S    EENTRO =        -0.00203961
  eigenvalues    EBANDS =       -34.23945197
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83050027 eV

  energy without entropy =      -13.82846066  energy(sigma->0) =      -13.82982040
  exchange ACFDT corr.  =        -0.00799631  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     77.9484: real time     78.2425
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1005: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time     79.3066: real time     79.6044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4488212E-03  (-0.4432616E-03)
 number of electron      15.0000000 magnetization      -0.0015792
 augmentation part       -0.0010349 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.87796475
  -exchange      EXHF   =        33.14402580
  -V(xc)+E(xc)   XCENC  =       -83.58951545
  PAW double counting   =     99958.10388843   -99857.13669707
  entropy T*S    EENTRO =        -0.00208402
  eigenvalues    EBANDS =       -34.60571773
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83094909 eV

  energy without entropy =      -13.82886507  energy(sigma->0) =      -13.83025442
  exchange ACFDT corr.  =        -0.00806487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time     78.1153: real time     78.4092
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1001: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     79.4741: real time     79.7715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3398651E-03  (-0.2959223E-03)
 number of electron      15.0000000 magnetization      -0.0015881
 augmentation part       -0.0010330 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.68418382
  -exchange      EXHF   =        33.14254517
  -V(xc)+E(xc)   XCENC  =       -83.59003749
  PAW double counting   =     99958.67091121   -99857.70374146
  entropy T*S    EENTRO =        -0.00207870
  eigenvalues    EBANDS =       -34.79776985
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83128896 eV

  energy without entropy =      -13.82921026  energy(sigma->0) =      -13.83059606
  exchange ACFDT corr.  =        -0.00810768  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time     77.9866: real time     78.2800
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0999: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     79.3444: real time     79.6413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2216322E-03  (-0.1400980E-03)
 number of electron      15.0000000 magnetization      -0.0015977
 augmentation part       -0.0010320 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.75393460
  -exchange      EXHF   =        33.14214214
  -V(xc)+E(xc)   XCENC  =       -83.59018134
  PAW double counting   =     99966.35169761   -99865.38455633
  entropy T*S    EENTRO =        -0.00206383
  eigenvalues    EBANDS =       -34.72767066
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83151059 eV

  energy without entropy =      -13.82944676  energy(sigma->0) =      -13.83082265
  exchange ACFDT corr.  =        -0.00810733  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time     77.8621: real time     78.1562
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1004: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time     79.2206: real time     79.5182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9796152E-04  (-0.6371222E-04)
 number of electron      15.0000000 magnetization      -0.0016077
 augmentation part       -0.0010301 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.85912335
  -exchange      EXHF   =        33.14231234
  -V(xc)+E(xc)   XCENC  =       -83.59012760
  PAW double counting   =     99978.06645201   -99877.09945154
  entropy T*S    EENTRO =        -0.00206535
  eigenvalues    EBANDS =       -34.62267786
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83160855 eV

  energy without entropy =      -13.82954321  energy(sigma->0) =      -13.83092011
  exchange ACFDT corr.  =        -0.00809959  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7994: real time      0.8011
    TRIAL :  cpu time     77.6767: real time     77.9722
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0993: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     79.0345: real time     79.3337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4746301E-04  (-0.3396602E-04)
 number of electron      15.0000000 magnetization      -0.0016181
 augmentation part       -0.0010261 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.86499305
  -exchange      EXHF   =        33.14247294
  -V(xc)+E(xc)   XCENC  =       -83.59007521
  PAW double counting   =     99990.62727342   -99889.66028201
  entropy T*S    EENTRO =        -0.00207592
  eigenvalues    EBANDS =       -34.61705805
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83165602 eV

  energy without entropy =      -13.82958009  energy(sigma->0) =      -13.83096404
  exchange ACFDT corr.  =        -0.00810673  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7987: real time      0.8002
    TRIAL :  cpu time     77.7026: real time     77.9957
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0995: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     79.0599: real time     79.3566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2428833E-04  (-0.1685215E-04)
 number of electron      15.0000000 magnetization      -0.0016284
 augmentation part       -0.0010201 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.82426335
  -exchange      EXHF   =        33.14252757
  -V(xc)+E(xc)   XCENC  =       -83.59005471
  PAW double counting   =    100003.36629660   -99902.39928970
  entropy T*S    EENTRO =        -0.00208236
  eigenvalues    EBANDS =       -34.65789209
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83168030 eV

  energy without entropy =      -13.82959794  energy(sigma->0) =      -13.83098618
  exchange ACFDT corr.  =        -0.00812106  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.8023: real time      0.8039
    TRIAL :  cpu time     77.6617: real time     77.9544
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0997: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     79.0226: real time     79.3188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353455E-04  (-0.1285544E-04)
 number of electron      15.0000000 magnetization      -0.0016389
 augmentation part       -0.0010129 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.81569729
  -exchange      EXHF   =        33.14258402
  -V(xc)+E(xc)   XCENC  =       -83.59003046
  PAW double counting   =    100016.49269741   -99915.52567609
  entropy T*S    EENTRO =        -0.00208430
  eigenvalues    EBANDS =       -34.66656036
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83169384 eV

  energy without entropy =      -13.82960954  energy(sigma->0) =      -13.83099907
  exchange ACFDT corr.  =        -0.00813029  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time     77.6390: real time     77.9313
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0995: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     78.9953: real time     79.2910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046264E-04  (-0.7754410E-05)
 number of electron      15.0000000 magnetization      -0.0016495
 augmentation part       -0.0010057 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.83806706
  -exchange      EXHF   =        33.14262895
  -V(xc)+E(xc)   XCENC  =       -83.59000981
  PAW double counting   =    100029.37888344   -99928.41188373
  entropy T*S    EENTRO =        -0.00208794
  eigenvalues    EBANDS =       -34.64424309
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83170430 eV

  energy without entropy =      -13.82961637  energy(sigma->0) =      -13.83100832
  exchange ACFDT corr.  =        -0.00813440  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7995: real time      0.8013
    TRIAL :  cpu time     77.9345: real time     78.2248
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     77.6586: real time     77.9473
    CHARGE:  cpu time      0.0998: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time    156.9520: real time    157.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6108761E-05  (-0.4372371E-05)
 number of electron      15.0000000 magnetization      -0.0016600
 augmentation part       -0.0009993 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       381.55168705
  -Hartree energ DENC   =      -679.85048039
  -exchange      EXHF   =        33.14252628
  -V(xc)+E(xc)   XCENC  =       -83.59001534
  PAW double counting   =    100040.87208988   -99939.90506551
  entropy T*S    EENTRO =        -0.00209479
  eigenvalues    EBANDS =       -34.63182580
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83171041 eV

  energy without entropy =      -13.82961562  energy(sigma->0) =      -13.83101215
  exchange ACFDT corr.  =        -0.00813957  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9971


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.9121       2 -69.7537       3 -69.8344       4 -69.7540       5 -69.9118
 
 
 
 E-fermi :   3.2565     XC(G=0):  -5.1376     alpha+bet : -8.9779

 Fermi energy:         3.2565068599

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8111      1.00000
      2      -9.8827      1.00000
      3      -8.5777      1.00000
      4      -6.7746      1.00000
      5      -4.3953      1.00000
      6      -1.6100      1.00000
      7       1.5284      1.00000
      8       4.5260     -0.00000
      9       5.3835     -0.00000
     10       7.9073     -0.00000
     11       7.9301     -0.00000
     12      11.8731      0.00000
     13      12.1376      0.00000
     14      16.1372      0.00000
     15      16.1495      0.00000
     16      16.1638      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3415      1.00000
      2      -9.4117      1.00000
      3      -8.1040      1.00000
      4      -6.2979      1.00000
      5      -3.9101      1.00000
      6      -1.1379      1.00000
      7       2.0057      1.00000
      8       4.9356     -0.00000
      9       5.7751     -0.00000
     10       8.2750     -0.00000
     11       8.3002     -0.00000
     12      11.4163      0.00000
     13      11.9067      0.00000
     14      12.2717      0.00000
     15      12.6722      0.00000
     16      13.2282      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3415      1.00000
      2      -9.4117      1.00000
      3      -8.1040      1.00000
      4      -6.2979      1.00000
      5      -3.9101      1.00000
      6      -1.1379      1.00000
      7       2.0057      1.00000
      8       4.9356     -0.00000
      9       5.7751     -0.00000
     10       8.2750     -0.00000
     11       8.3002     -0.00000
     12      11.4163      0.00000
     13      11.9067      0.00000
     14      12.2717      0.00000
     15      12.6722      0.00000
     16      13.2283      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3415      1.00000
      2      -9.4117      1.00000
      3      -8.1040      1.00000
      4      -6.2979      1.00000
      5      -3.9101      1.00000
      6      -1.1379      1.00000
      7       2.0057      1.00000
      8       4.9356     -0.00000
      9       5.7751     -0.00000
     10       8.2750     -0.00000
     11       8.3002     -0.00000
     12      11.4163      0.00000
     13      11.9067      0.00000
     14      12.2717      0.00000
     15      12.6722      0.00000
     16      13.2281      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9318      1.00000
      2      -7.9971      1.00000
      3      -6.6808      1.00000
      4      -4.8671      1.00000
      5      -2.4615      1.00000
      6       0.2671      1.00000
      7       3.3411      0.17227
      8       5.6760     -0.00000
      9       6.5257     -0.00000
     10       6.9597     -0.00000
     11       7.0312     -0.00000
     12       8.1175     -0.00000
     13       9.3801      0.00000
     14       9.5499      0.00000
     15       9.7826      0.00000
     16      11.5588      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9318      1.00000
      2      -7.9971      1.00000
      3      -6.6808      1.00000
      4      -4.8671      1.00000
      5      -2.4615      1.00000
      6       0.2671      1.00000
      7       3.3411      0.17227
      8       5.6760     -0.00000
      9       6.5257     -0.00000
     10       6.9597     -0.00000
     11       7.0312     -0.00000
     12       8.1175     -0.00000
     13       9.3801      0.00000
     14       9.5499      0.00000
     15       9.7826      0.00000
     16      11.5556      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9318      1.00000
      2      -7.9971      1.00000
      3      -6.6808      1.00000
      4      -4.8671      1.00000
      5      -2.4615      1.00000
      6       0.2671      1.00000
      7       3.3411      0.17227
      8       5.6760     -0.00000
      9       6.5257     -0.00000
     10       6.9597     -0.00000
     11       7.0312     -0.00000
     12       8.1175     -0.00000
     13       9.3801      0.00000
     14       9.5499      0.00000
     15       9.7826      0.00000
     16      11.5538      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5741      1.00000
      2      -5.6315      1.00000
      3      -4.3025      1.00000
      4      -2.4935      1.00000
      5      -0.1810      1.00000
      6       0.9524      1.00000
      7       1.9255      1.00000
      8       2.8499      1.00717
      9       3.4370     -0.01138
     10       5.0673     -0.00000
     11       5.7356     -0.00000
     12       7.2678     -0.00000
     13       8.2525     -0.00000
     14       8.9189      0.00000
     15       9.5741      0.00000
     16      10.6794      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5741      1.00000
      2      -5.6315      1.00000
      3      -4.3025      1.00000
      4      -2.4935      1.00000
      5      -0.1810      1.00000
      6       0.9524      1.00000
      7       1.9255      1.00000
      8       2.8499      1.00717
      9       3.4370     -0.01138
     10       5.0673     -0.00000
     11       5.7356     -0.00000
     12       7.2678     -0.00000
     13       8.2525     -0.00000
     14       8.9189      0.00000
     15       9.5741      0.00000
     16      10.6812      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5741      1.00000
      2      -5.6315      1.00000
      3      -4.3025      1.00000
      4      -2.4935      1.00000
      5      -0.1810      1.00000
      6       0.9524      1.00000
      7       1.9255      1.00000
      8       2.8499      1.00717
      9       3.4370     -0.01139
     10       5.0673     -0.00000
     11       5.7356     -0.00000
     12       7.2678     -0.00000
     13       8.2525     -0.00000
     14       8.9189      0.00000
     15       9.5741      0.00000
     16      10.6791      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2654      1.00000
      2      -3.2462      1.00000
      3      -2.3269      1.00000
      4      -2.3202      1.00000
      5      -1.2245      1.00000
      6      -0.8501      1.00000
      7       0.6412      1.00000
      8       1.3705      1.00000
      9       3.3283      0.21669
     10       3.4852     -0.03428
     11       5.6593     -0.00000
     12       6.0022     -0.00000
     13       8.3296     -0.00000
     14       8.8065      0.00000
     15      10.2961      0.00000
     16      10.5050      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2654      1.00000
      2      -3.2462      1.00000
      3      -2.3269      1.00000
      4      -2.3202      1.00000
      5      -1.2245      1.00000
      6      -0.8501      1.00000
      7       0.6412      1.00000
      8       1.3705      1.00000
      9       3.3283      0.21669
     10       3.4852     -0.03428
     11       5.6593     -0.00000
     12       6.0022     -0.00000
     13       8.3296     -0.00000
     14       8.8065      0.00000
     15      10.2961      0.00000
     16      10.5049      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2654      1.00000
      2      -3.2462      1.00000
      3      -2.3269      1.00000
      4      -2.3202      1.00000
      5      -1.2245      1.00000
      6      -0.8501      1.00000
      7       0.6412      1.00000
      8       1.3705      1.00000
      9       3.3283      0.21668
     10       3.4852     -0.03428
     11       5.6593     -0.00000
     12       6.0022     -0.00000
     13       8.3296     -0.00000
     14       8.8065      0.00000
     15      10.2962      0.00000
     16      10.5050      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4021      1.00000
      2      -8.4691      1.00000
      3      -7.1558      1.00000
      4      -5.3444      1.00000
      5      -2.9430      1.00000
      6      -0.1969      1.00000
      7       2.9253      1.02071
      8       5.7064     -0.00000
      9       6.5408     -0.00000
     10       8.5860     -0.00000
     11       8.7127     -0.00000
     12       9.3543      0.00000
     13       9.4991      0.00000
     14       9.7722      0.00000
     15       9.9747      0.00000
     16      10.6794      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4021      1.00000
      2      -8.4691      1.00000
      3      -7.1558      1.00000
      4      -5.3444      1.00000
      5      -2.9430      1.00000
      6      -0.1969      1.00000
      7       2.9253      1.02071
      8       5.7064     -0.00000
      9       6.5408     -0.00000
     10       8.5860     -0.00000
     11       8.7127     -0.00000
     12       9.3543      0.00000
     13       9.4991      0.00000
     14       9.7722      0.00000
     15       9.9747      0.00000
     16      10.6796      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4021      1.00000
      2      -8.4691      1.00000
      3      -7.1558      1.00000
      4      -5.3444      1.00000
      5      -2.9430      1.00000
      6      -0.1969      1.00000
      7       2.9253      1.02071
      8       5.7064     -0.00000
      9       6.5408     -0.00000
     10       8.5860     -0.00000
     11       8.7127     -0.00000
     12       9.3543      0.00000
     13       9.4991      0.00000
     14       9.7722      0.00000
     15       9.9747      0.00000
     16      10.6794      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5206      1.00000
      2      -6.5802      1.00000
      3      -5.2556      1.00000
      4      -3.4402      1.00000
      5      -1.0399      1.00000
      6       1.6060      1.00000
      7       3.6123     -0.01544
      8       4.5635     -0.00000
      9       5.1309     -0.00000
     10       5.9755     -0.00000
     11       6.9671     -0.00000
     12       7.4474     -0.00000
     13       7.8154     -0.00000
     14       8.1635     -0.00000
     15       8.2671     -0.00000
     16       9.3077      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5206      1.00000
      2      -6.5802      1.00000
      3      -5.2556      1.00000
      4      -3.4402      1.00000
      5      -1.0399      1.00000
      6       1.6060      1.00000
      7       3.6123     -0.01544
      8       4.5635     -0.00000
      9       5.1309     -0.00000
     10       5.9755     -0.00000
     11       6.9671     -0.00000
     12       7.4474     -0.00000
     13       7.8154     -0.00000
     14       8.1635     -0.00000
     15       8.2671     -0.00000
     16       9.3077      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5206      1.00000
      2      -6.5802      1.00000
      3      -5.2556      1.00000
      4      -3.4402      1.00000
      5      -1.0399      1.00000
      6       1.6060      1.00000
      7       3.6123     -0.01544
      8       4.5635     -0.00000
      9       5.1309     -0.00000
     10       5.9755     -0.00000
     11       6.9671     -0.00000
     12       7.4474     -0.00000
     13       7.8154     -0.00000
     14       8.1635     -0.00000
     15       8.2671     -0.00000
     16       9.3077      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5206      1.00000
      2      -6.5802      1.00000
      3      -5.2556      1.00000
      4      -3.4402      1.00000
      5      -1.0399      1.00000
      6       1.6060      1.00000
      7       3.6123     -0.01544
      8       4.5635     -0.00000
      9       5.1309     -0.00000
     10       5.9755     -0.00000
     11       6.9671     -0.00000
     12       7.4474     -0.00000
     13       7.8154     -0.00000
     14       8.1635     -0.00000
     15       8.2671     -0.00000
     16       9.6146      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5206      1.00000
      2      -6.5802      1.00000
      3      -5.2556      1.00000
      4      -3.4402      1.00000
      5      -1.0399      1.00000
      6       1.6060      1.00000
      7       3.6123     -0.01544
      8       4.5635     -0.00000
      9       5.1309     -0.00000
     10       5.9755     -0.00000
     11       6.9671     -0.00000
     12       7.4474     -0.00000
     13       7.8154     -0.00000
     14       8.1635     -0.00000
     15       8.2671     -0.00000
     16       9.3077      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5206      1.00000
      2      -6.5802      1.00000
      3      -5.2556      1.00000
      4      -3.4402      1.00000
      5      -1.0399      1.00000
      6       1.6060      1.00000
      7       3.6123     -0.01544
      8       4.5635     -0.00000
      9       5.1309     -0.00000
     10       5.9755     -0.00000
     11       6.9671     -0.00000
     12       7.4474     -0.00000
     13       7.8154     -0.00000
     14       8.1635     -0.00000
     15       8.2671     -0.00000
     16       9.3077      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6857      1.00000
      2      -3.7388      1.00000
      3      -2.4141      1.00000
      4      -0.9239      1.00000
      5      -0.7048      1.00000
      6       0.0103      1.00000
      7       1.3222      1.00000
      8       2.1992      1.00000
      9       3.3090      0.28842
     10       4.4827     -0.00000
     11       5.3994     -0.00000
     12       6.3007     -0.00000
     13       7.1624     -0.00000
     14       7.7218     -0.00000
     15       8.1462     -0.00000
     16       8.6066     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6857      1.00000
      2      -3.7388      1.00000
      3      -2.4141      1.00000
      4      -0.9239      1.00000
      5      -0.7048      1.00000
      6       0.0103      1.00000
      7       1.3222      1.00000
      8       2.1992      1.00000
      9       3.3090      0.28842
     10       4.4827     -0.00000
     11       5.3994     -0.00000
     12       6.3007     -0.00000
     13       7.1624     -0.00000
     14       7.7218     -0.00000
     15       8.1462     -0.00000
     16       8.6066     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.6857      1.00000
      2      -3.7388      1.00000
      3      -2.4141      1.00000
      4      -0.9239      1.00000
      5      -0.7048      1.00000
      6       0.0103      1.00000
      7       1.3222      1.00000
      8       2.1992      1.00000
      9       3.3090      0.28841
     10       4.4827     -0.00000
     11       5.3994     -0.00000
     12       6.3007     -0.00000
     13       7.1624     -0.00000
     14       7.7218     -0.00000
     15       8.1462     -0.00000
     16       8.6066     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6857      1.00000
      2      -3.7388      1.00000
      3      -2.4141      1.00000
      4      -0.9239      1.00000
      5      -0.7048      1.00000
      6       0.0103      1.00000
      7       1.3222      1.00000
      8       2.1992      1.00000
      9       3.3090      0.28842
     10       4.4827     -0.00000
     11       5.3994     -0.00000
     12       6.3007     -0.00000
     13       7.1624     -0.00000
     14       7.7218     -0.00000
     15       8.1462     -0.00000
     16       8.6066     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6857      1.00000
      2      -3.7388      1.00000
      3      -2.4141      1.00000
      4      -0.9239      1.00000
      5      -0.7048      1.00000
      6       0.0103      1.00000
      7       1.3222      1.00000
      8       2.1992      1.00000
      9       3.3090      0.28841
     10       4.4827     -0.00000
     11       5.3994     -0.00000
     12       6.3007     -0.00000
     13       7.1624     -0.00000
     14       7.7218     -0.00000
     15       8.1462     -0.00000
     16       8.6066     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.6857      1.00000
      2      -3.7388      1.00000
      3      -2.4141      1.00000
      4      -0.9239      1.00000
      5      -0.7048      1.00000
      6       0.0103      1.00000
      7       1.3222      1.00000
      8       2.1992      1.00000
      9       3.3090      0.28842
     10       4.4827     -0.00000
     11       5.3994     -0.00000
     12       6.3007     -0.00000
     13       7.1624     -0.00000
     14       7.7218     -0.00000
     15       8.1462     -0.00000
     16       8.6066     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1662      1.00000
      2      -4.2160      1.00000
      3      -2.8850      1.00000
      4      -1.1020      1.00000
      5       1.1048      1.00000
      6       2.1662      1.00000
      7       2.3336      1.00000
      8       3.0558      1.02574
      9       3.5582     -0.02727
     10       4.2781     -0.00000
     11       4.5132     -0.00000
     12       4.8829     -0.00000
     13       6.1987     -0.00000
     14       6.8349     -0.00000
     15       7.1641     -0.00000
     16       8.6384     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1662      1.00000
      2      -4.2160      1.00000
      3      -2.8850      1.00000
      4      -1.1020      1.00000
      5       1.1048      1.00000
      6       2.1662      1.00000
      7       2.3336      1.00000
      8       3.0558      1.02574
      9       3.5582     -0.02727
     10       4.2781     -0.00000
     11       4.5132     -0.00000
     12       4.8829     -0.00000
     13       6.1987     -0.00000
     14       6.8349     -0.00000
     15       7.1641     -0.00000
     16       8.6490     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1662      1.00000
      2      -4.2160      1.00000
      3      -2.8850      1.00000
      4      -1.1020      1.00000
      5       1.1048      1.00000
      6       2.1662      1.00000
      7       2.3336      1.00000
      8       3.0558      1.02574
      9       3.5582     -0.02727
     10       4.2781     -0.00000
     11       4.5132     -0.00000
     12       4.8829     -0.00000
     13       6.1987     -0.00000
     14       6.8349     -0.00000
     15       7.1641     -0.00000
     16       8.6347     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8801      1.00000
      2      -1.8636      1.00000
      3      -0.9651      1.00000
      4      -0.9046      1.00000
      5       0.1466      1.00000
      6       0.5034      1.00000
      7       1.7821      1.00000
      8       1.9024      1.00000
      9       2.5419      1.00000
     10       2.6535      1.00008
     11       4.2235     -0.00000
     12       5.0126     -0.00000
     13       5.2363     -0.00000
     14       6.1305     -0.00000
     15       7.0402     -0.00000
     16       7.3331     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8801      1.00000
      2      -1.8636      1.00000
      3      -0.9651      1.00000
      4      -0.9046      1.00000
      5       0.1466      1.00000
      6       0.5034      1.00000
      7       1.7821      1.00000
      8       1.9024      1.00000
      9       2.5419      1.00000
     10       2.6535      1.00008
     11       4.2235     -0.00000
     12       5.0126     -0.00000
     13       5.2363     -0.00000
     14       6.1305     -0.00000
     15       7.0402     -0.00000
     16       7.3331     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8801      1.00000
      2      -1.8636      1.00000
      3      -0.9651      1.00000
      4      -0.9046      1.00000
      5       0.1466      1.00000
      6       0.5034      1.00000
      7       1.7821      1.00000
      8       1.9024      1.00000
      9       2.5419      1.00000
     10       2.6535      1.00008
     11       4.2235     -0.00000
     12       5.0126     -0.00000
     13       5.2363     -0.00000
     14       6.1305     -0.00000
     15       7.0402     -0.00000
     16       7.3331     -0.00000
 Fermi energy:         3.2565068599

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8117      1.00000
      2      -9.8833      1.00000
      3      -8.5783      1.00000
      4      -6.7757      1.00000
      5      -4.3960      1.00000
      6      -1.6106      1.00000
      7       1.5276      1.00000
      8       4.5256     -0.00000
      9       5.3834     -0.00000
     10       7.9071     -0.00000
     11       7.9298     -0.00000
     12      11.8729      0.00000
     13      12.1373      0.00000
     14      16.1386      0.00000
     15      16.1610      0.00000
     16      16.1954      0.00000

 k-point     2 :       0.1250   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3421      1.00000
      2      -9.4123      1.00000
      3      -8.1046      1.00000
      4      -6.2990      1.00000
      5      -3.9108      1.00000
      6      -1.1385      1.00000
      7       2.0049      1.00000
      8       4.9352     -0.00000
      9       5.7750     -0.00000
     10       8.2748     -0.00000
     11       8.2999     -0.00000
     12      11.4159      0.00000
     13      11.9063      0.00000
     14      12.2714      0.00000
     15      12.6718      0.00000
     16      13.2286      0.00000

 k-point     3 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3421      1.00000
      2      -9.4123      1.00000
      3      -8.1046      1.00000
      4      -6.2990      1.00000
      5      -3.9108      1.00000
      6      -1.1385      1.00000
      7       2.0049      1.00000
      8       4.9352     -0.00000
      9       5.7750     -0.00000
     10       8.2748     -0.00000
     11       8.2999     -0.00000
     12      11.4159      0.00000
     13      11.9063      0.00000
     14      12.2714      0.00000
     15      12.6718      0.00000
     16      13.2283      0.00000

 k-point     4 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -10.3421      1.00000
      2      -9.4123      1.00000
      3      -8.1046      1.00000
      4      -6.2990      1.00000
      5      -3.9108      1.00000
      6      -1.1385      1.00000
      7       2.0049      1.00000
      8       4.9352     -0.00000
      9       5.7750     -0.00000
     10       8.2748     -0.00000
     11       8.2999     -0.00000
     12      11.4159      0.00000
     13      11.9063      0.00000
     14      12.2714      0.00000
     15      12.6718      0.00000
     16      13.2277      0.00000

 k-point     5 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9324      1.00000
      2      -7.9977      1.00000
      3      -6.6814      1.00000
      4      -4.8683      1.00000
      5      -2.4623      1.00000
      6       0.2665      1.00000
      7       3.3404      0.17455
      8       5.6755     -0.00000
      9       6.5252     -0.00000
     10       6.9592     -0.00000
     11       7.0310     -0.00000
     12       8.1170     -0.00000
     13       9.3797      0.00000
     14       9.5494      0.00000
     15       9.7819      0.00000
     16      11.5578      0.00000

 k-point     6 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9324      1.00000
      2      -7.9977      1.00000
      3      -6.6814      1.00000
      4      -4.8683      1.00000
      5      -2.4623      1.00000
      6       0.2665      1.00000
      7       3.3404      0.17455
      8       5.6755     -0.00000
      9       6.5252     -0.00000
     10       6.9592     -0.00000
     11       7.0310     -0.00000
     12       8.1170     -0.00000
     13       9.3797      0.00000
     14       9.5494      0.00000
     15       9.7819      0.00000
     16      11.5530      0.00000

 k-point     7 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9324      1.00000
      2      -7.9977      1.00000
      3      -6.6814      1.00000
      4      -4.8683      1.00000
      5      -2.4623      1.00000
      6       0.2665      1.00000
      7       3.3404      0.17455
      8       5.6755     -0.00000
      9       6.5252     -0.00000
     10       6.9592     -0.00000
     11       7.0310     -0.00000
     12       8.1170     -0.00000
     13       9.3797      0.00000
     14       9.5494      0.00000
     15       9.7819      0.00000
     16      11.7329      0.00000

 k-point     8 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -5.6321      1.00000
      3      -4.3033      1.00000
      4      -2.4949      1.00000
      5      -0.1819      1.00000
      6       0.9518      1.00000
      7       1.9249      1.00000
      8       2.8493      1.00710
      9       3.4361     -0.01065
     10       5.0657     -0.00000
     11       5.7349     -0.00000
     12       7.2669     -0.00000
     13       8.2521     -0.00000
     14       8.9188      0.00000
     15       9.5735      0.00000
     16      10.6787      0.00000

 k-point     9 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -5.6321      1.00000
      3      -4.3033      1.00000
      4      -2.4949      1.00000
      5      -0.1818      1.00000
      6       0.9518      1.00000
      7       1.9249      1.00000
      8       2.8493      1.00710
      9       3.4361     -0.01065
     10       5.0657     -0.00000
     11       5.7349     -0.00000
     12       7.2669     -0.00000
     13       8.2521     -0.00000
     14       8.9188      0.00000
     15       9.5735      0.00000
     16      10.6818      0.00000

 k-point    10 :       0.0000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -6.5747      1.00000
      2      -5.6321      1.00000
      3      -4.3033      1.00000
      4      -2.4949      1.00000
      5      -0.1819      1.00000
      6       0.9518      1.00000
      7       1.9249      1.00000
      8       2.8493      1.00710
      9       3.4361     -0.01065
     10       5.0657     -0.00000
     11       5.7349     -0.00000
     12       7.2669     -0.00000
     13       8.2521     -0.00000
     14       8.9188      0.00000
     15       9.5735      0.00000
     16      10.6787      0.00000

 k-point    11 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2660      1.00000
      2      -3.2468      1.00000
      3      -2.3275      1.00000
      4      -2.3210      1.00000
      5      -1.2253      1.00000
      6      -0.8508      1.00000
      7       0.6399      1.00000
      8       1.3686      1.00000
      9       3.3268      0.22171
     10       3.4846     -0.03421
     11       5.6584     -0.00000
     12       6.0017     -0.00000
     13       8.3288     -0.00000
     14       8.8060      0.00000
     15      10.2957      0.00000
     16      10.5044      0.00000

 k-point    12 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2660      1.00000
      2      -3.2468      1.00000
      3      -2.3275      1.00000
      4      -2.3210      1.00000
      5      -1.2253      1.00000
      6      -0.8508      1.00000
      7       0.6399      1.00000
      8       1.3686      1.00000
      9       3.3268      0.22171
     10       3.4846     -0.03421
     11       5.6584     -0.00000
     12       6.0017     -0.00000
     13       8.3288     -0.00000
     14       8.8060      0.00000
     15      10.2957      0.00000
     16      10.5044      0.00000

 k-point    13 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2660      1.00000
      2      -3.2468      1.00000
      3      -2.3275      1.00000
      4      -2.3210      1.00000
      5      -1.2253      1.00000
      6      -0.8508      1.00000
      7       0.6399      1.00000
      8       1.3686      1.00000
      9       3.3268      0.22171
     10       3.4846     -0.03421
     11       5.6584     -0.00000
     12       6.0017     -0.00000
     13       8.3288     -0.00000
     14       8.8060      0.00000
     15      10.2958      0.00000
     16      10.5048      0.00000

 k-point    14 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4697      1.00000
      3      -7.1564      1.00000
      4      -5.3455      1.00000
      5      -2.9437      1.00000
      6      -0.1975      1.00000
      7       2.9245      1.02054
      8       5.7059     -0.00000
      9       6.5407     -0.00000
     10       8.5856     -0.00000
     11       8.7125     -0.00000
     12       9.3539      0.00000
     13       9.4986      0.00000
     14       9.7717      0.00000
     15       9.9743      0.00000
     16      10.6789      0.00000

 k-point    15 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4697      1.00000
      3      -7.1564      1.00000
      4      -5.3455      1.00000
      5      -2.9437      1.00000
      6      -0.1975      1.00000
      7       2.9245      1.02054
      8       5.7059     -0.00000
      9       6.5407     -0.00000
     10       8.5856     -0.00000
     11       8.7125     -0.00000
     12       9.3539      0.00000
     13       9.4986      0.00000
     14       9.7717      0.00000
     15       9.9743      0.00000
     16      10.6800      0.00000

 k-point    16 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -9.4028      1.00000
      2      -8.4697      1.00000
      3      -7.1564      1.00000
      4      -5.3455      1.00000
      5      -2.9437      1.00000
      6      -0.1975      1.00000
      7       2.9245      1.02054
      8       5.7059     -0.00000
      9       6.5406     -0.00000
     10       8.5856     -0.00000
     11       8.7125     -0.00000
     12       9.3539      0.00000
     13       9.4986      0.00000
     14       9.7717      0.00000
     15       9.9743      0.00000
     16      10.6792      0.00000

 k-point    17 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5213      1.00000
      2      -6.5808      1.00000
      3      -5.2563      1.00000
      4      -3.4415      1.00000
      5      -1.0407      1.00000
      6       1.6054      1.00000
      7       3.6117     -0.01555
      8       4.5629     -0.00000
      9       5.1301     -0.00000
     10       5.9749     -0.00000
     11       6.9666     -0.00000
     12       7.4463     -0.00000
     13       7.8149     -0.00000
     14       8.1632     -0.00000
     15       8.2666     -0.00000
     16       9.3073      0.00000

 k-point    18 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5213      1.00000
      2      -6.5808      1.00000
      3      -5.2563      1.00000
      4      -3.4415      1.00000
      5      -1.0407      1.00000
      6       1.6054      1.00000
      7       3.6117     -0.01555
      8       4.5629     -0.00000
      9       5.1301     -0.00000
     10       5.9749     -0.00000
     11       6.9666     -0.00000
     12       7.4463     -0.00000
     13       7.8149     -0.00000
     14       8.1632     -0.00000
     15       8.2666     -0.00000
     16       9.3072      0.00000

 k-point    19 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5213      1.00000
      2      -6.5808      1.00000
      3      -5.2563      1.00000
      4      -3.4415      1.00000
      5      -1.0407      1.00000
      6       1.6054      1.00000
      7       3.6117     -0.01555
      8       4.5629     -0.00000
      9       5.1301     -0.00000
     10       5.9749     -0.00000
     11       6.9666     -0.00000
     12       7.4463     -0.00000
     13       7.8149     -0.00000
     14       8.1632     -0.00000
     15       8.2666     -0.00000
     16       9.3076      0.00000

 k-point    20 :       0.2500   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -7.5213      1.00000
      2      -6.5808      1.00000
      3      -5.2563      1.00000
      4      -3.4415      1.00000
      5      -1.0407      1.00000
      6       1.6054      1.00000
      7       3.6117     -0.01555
      8       4.5629     -0.00000
      9       5.1301     -0.00000
     10       5.9749     -0.00000
     11       6.9666     -0.00000
     12       7.4463     -0.00000
     13       7.8149     -0.00000
     14       8.1632     -0.00000
     15       8.2666     -0.00000
     16       9.3072      0.00000

 k-point    21 :      -0.1250   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -7.5213      1.00000
      2      -6.5808      1.00000
      3      -5.2563      1.00000
      4      -3.4415      1.00000
      5      -1.0407      1.00000
      6       1.6054      1.00000
      7       3.6117     -0.01555
      8       4.5629     -0.00000
      9       5.1301     -0.00000
     10       5.9749     -0.00000
     11       6.9666     -0.00000
     12       7.4463     -0.00000
     13       7.8149     -0.00000
     14       8.1632     -0.00000
     15       8.2666     -0.00000
     16       9.3072      0.00000

 k-point    22 :      -0.3750   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5213      1.00000
      2      -6.5808      1.00000
      3      -5.2563      1.00000
      4      -3.4415      1.00000
      5      -1.0407      1.00000
      6       1.6054      1.00000
      7       3.6117     -0.01555
      8       4.5629     -0.00000
      9       5.1301     -0.00000
     10       5.9749     -0.00000
     11       6.9666     -0.00000
     12       7.4463     -0.00000
     13       7.8149     -0.00000
     14       8.1632     -0.00000
     15       8.2666     -0.00000
     16       9.3083      0.00000

 k-point    23 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6863      1.00000
      2      -3.7395      1.00000
      3      -2.4148      1.00000
      4      -0.9246      1.00000
      5      -0.7061      1.00000
      6       0.0096      1.00000
      7       1.3215      1.00000
      8       2.1983      1.00000
      9       3.3073      0.29464
     10       4.4820     -0.00000
     11       5.3986     -0.00000
     12       6.3002     -0.00000
     13       7.1619     -0.00000
     14       7.7212     -0.00000
     15       8.1456     -0.00000
     16       8.6060     -0.00000

 k-point    24 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6863      1.00000
      2      -3.7395      1.00000
      3      -2.4148      1.00000
      4      -0.9246      1.00000
      5      -0.7061      1.00000
      6       0.0096      1.00000
      7       1.3215      1.00000
      8       2.1983      1.00000
      9       3.3073      0.29464
     10       4.4820     -0.00000
     11       5.3986     -0.00000
     12       6.3002     -0.00000
     13       7.1619     -0.00000
     14       7.7212     -0.00000
     15       8.1456     -0.00000
     16       8.6060     -0.00000

 k-point    25 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.6863      1.00000
      2      -3.7395      1.00000
      3      -2.4148      1.00000
      4      -0.9246      1.00000
      5      -0.7061      1.00000
      6       0.0096      1.00000
      7       1.3215      1.00000
      8       2.1983      1.00000
      9       3.3073      0.29464
     10       4.4820     -0.00000
     11       5.3986     -0.00000
     12       6.3002     -0.00000
     13       7.1619     -0.00000
     14       7.7212     -0.00000
     15       8.1456     -0.00000
     16       8.6060     -0.00000

 k-point    26 :       0.3750   -0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6863      1.00000
      2      -3.7395      1.00000
      3      -2.4148      1.00000
      4      -0.9246      1.00000
      5      -0.7061      1.00000
      6       0.0096      1.00000
      7       1.3215      1.00000
      8       2.1983      1.00000
      9       3.3073      0.29464
     10       4.4820     -0.00000
     11       5.3986     -0.00000
     12       6.3002     -0.00000
     13       7.1619     -0.00000
     14       7.7212     -0.00000
     15       8.1456     -0.00000
     16       8.6060     -0.00000

 k-point    27 :      -0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.6863      1.00000
      2      -3.7395      1.00000
      3      -2.4148      1.00000
      4      -0.9246      1.00000
      5      -0.7061      1.00000
      6       0.0096      1.00000
      7       1.3215      1.00000
      8       2.1983      1.00000
      9       3.3073      0.29464
     10       4.4820     -0.00000
     11       5.3986     -0.00000
     12       6.3002     -0.00000
     13       7.1619     -0.00000
     14       7.7212     -0.00000
     15       8.1456     -0.00000
     16       8.6060     -0.00000

 k-point    28 :       0.5000   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -4.6863      1.00000
      2      -3.7395      1.00000
      3      -2.4148      1.00000
      4      -0.9246      1.00000
      5      -0.7061      1.00000
      6       0.0096      1.00000
      7       1.3215      1.00000
      8       2.1983      1.00000
      9       3.3073      0.29464
     10       4.4820     -0.00000
     11       5.3986     -0.00000
     12       6.3002     -0.00000
     13       7.1619     -0.00000
     14       7.7212     -0.00000
     15       8.1456     -0.00000
     16       8.6060     -0.00000

 k-point    29 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1668      1.00000
      2      -4.2167      1.00000
      3      -2.8857      1.00000
      4      -1.1033      1.00000
      5       1.1040      1.00000
      6       2.1656      1.00000
      7       2.3330      1.00000
      8       3.0553      1.02600
      9       3.5577     -0.02738
     10       4.2776     -0.00000
     11       4.5123     -0.00000
     12       4.8821     -0.00000
     13       6.1975     -0.00000
     14       6.8336     -0.00000
     15       7.1635     -0.00000
     16       8.6319     -0.00000

 k-point    30 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1668      1.00000
      2      -4.2167      1.00000
      3      -2.8857      1.00000
      4      -1.1033      1.00000
      5       1.1040      1.00000
      6       2.1656      1.00000
      7       2.3330      1.00000
      8       3.0553      1.02600
      9       3.5577     -0.02738
     10       4.2776     -0.00000
     11       4.5123     -0.00000
     12       4.8821     -0.00000
     13       6.1975     -0.00000
     14       6.8336     -0.00000
     15       7.1635     -0.00000
     16       8.6300     -0.00000

 k-point    31 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1668      1.00000
      2      -4.2167      1.00000
      3      -2.8857      1.00000
      4      -1.1033      1.00000
      5       1.1040      1.00000
      6       2.1656      1.00000
      7       2.3330      1.00000
      8       3.0553      1.02600
      9       3.5577     -0.02738
     10       4.2776     -0.00000
     11       4.5123     -0.00000
     12       4.8821     -0.00000
     13       6.1975     -0.00000
     14       6.8336     -0.00000
     15       7.1635     -0.00000
     16       8.6286     -0.00000

 k-point    32 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -1.8807      1.00000
      2      -1.8643      1.00000
      3      -0.9657      1.00000
      4      -0.9052      1.00000
      5       0.1458      1.00000
      6       0.5027      1.00000
      7       1.7815      1.00000
      8       1.9013      1.00000
      9       2.5406      1.00000
     10       2.6528      1.00008
     11       4.2228     -0.00000
     12       5.0116     -0.00000
     13       5.2357     -0.00000
     14       6.1292     -0.00000
     15       7.0394     -0.00000
     16       7.3326     -0.00000

 k-point    33 :       0.3750   -0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8807      1.00000
      2      -1.8643      1.00000
      3      -0.9657      1.00000
      4      -0.9053      1.00000
      5       0.1458      1.00000
      6       0.5027      1.00000
      7       1.7815      1.00000
      8       1.9013      1.00000
      9       2.5406      1.00000
     10       2.6528      1.00008
     11       4.2228     -0.00000
     12       5.0116     -0.00000
     13       5.2357     -0.00000
     14       6.1292     -0.00000
     15       7.0394     -0.00000
     16       7.3326     -0.00000

 k-point    34 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -1.8807      1.00000
      2      -1.8643      1.00000
      3      -0.9657      1.00000
      4      -0.9052      1.00000
      5       0.1458      1.00000
      6       0.5027      1.00000
      7       1.7815      1.00000
      8       1.9013      1.00000
      9       2.5406      1.00000
     10       2.6528      1.00008
     11       4.2228     -0.00000
     12       5.0116     -0.00000
     13       5.2357     -0.00000
     14       6.1292     -0.00000
     15       7.0394     -0.00000
     16       7.3326     -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  -0.005   0.000
 13.768  23.497  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.465   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   1.879   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.757   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.764   0.000
  0.000   0.000   0.000   0.000   5.465   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.065  13.768   0.000  -0.002   0.000   0.000  -0.005   0.000
 13.768  23.497   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.879   0.000   0.000   5.465   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   1.879   0.000   0.000   5.465
  0.000   0.000   5.465   0.000   0.000  15.757   0.000   0.000
 -0.005  -0.009   0.000   5.468   0.000   0.000  15.764   0.000
  0.000   0.000   0.000   0.000   5.465   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.702 -61.796   0.000  -0.276  -0.000  -0.000   0.010   0.000
-61.796  33.005  -0.000   0.138   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.055  -0.000  -0.000  -0.319   0.000   0.000
 -0.276   0.138  -0.000   1.688  -0.000   0.000  -0.258   0.000
 -0.000   0.000  -0.000  -0.000   2.055   0.000   0.000  -0.319
 -0.000   0.000  -0.319   0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004   0.000  -0.258   0.000   0.000   0.040  -0.000
  0.000  -0.000   0.000   0.000  -0.319  -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     57.4902: real time     57.7011
    FORNL :  cpu time      0.2275: real time      0.2292
    FORCOR:  cpu time      1.2545: real time      1.2575
    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
 -----------------------------------------------------------------------------------------------
   -.178E-06 0.302E-05 0.179E+03   0.397E-13 0.234E-13 -.178E+03   0.571E-08 -.345E-05 -.838E+00
   0.137E-05 0.359E-05 0.914E+02   0.458E-14 0.921E-15 -.911E+02   -.135E-05 -.329E-05 -.381E+00
   0.341E-05 0.355E-05 0.246E-01   -.131E-12 -.747E-13 -.249E-01   -.397E-05 -.377E-05 -.235E-02
   0.110E-04 0.366E-05 -.914E+02   0.126E-12 0.776E-13 0.910E+02   -.129E-04 -.445E-05 0.377E+00
   0.358E-05 0.200E-05 -.179E+03   -.352E-13 -.238E-13 0.178E+03   -.379E-05 -.166E-05 0.843E+00
 -----------------------------------------------------------------------------------------------
   0.216E-04 0.174E-04 -.189E-02   0.439E-14 0.346E-14 -.284E-13   -.220E-04 -.166E-04 -.125E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000      0.001731
      0.00000      0.00000      2.39963         0.000000      0.000000     -0.003313
      1.42873      0.82488      4.73550        -0.000000     -0.000000     -0.001993
      2.85746      1.64976      7.07094        -0.000001     -0.000000      0.003867
      0.00000      0.00000      9.46925         0.000000      0.000000     -0.000294
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.003551


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.83171041 eV

  energy  without entropy=      -13.82961562  energy(sigma->0) =      -13.83101215
 
 d Force = 0.2259842E-04[ 0.115E-04, 0.337E-04]  d Energy = 0.4775110E-04-0.252E-04
 d Force = 0.1578339E+01[ 0.158E+01, 0.158E+01]  d Ewald  = 0.1578339E+01-0.141E-07


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


    POTLOK:  cpu time      1.2566: real time      1.2596


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.3973
 eigenvalue spectrum of G is 14.3973


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    930.0378: real time    933.7617
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56274. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1470. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       5311. kBytes
   wavefun   :       8721. kBytes
   fock_wrk  :       3095. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    17595.971
                            User time (sec):    16413.348
                          System time (sec):     1182.622
                         Elapsed time (sec):    17665.570
  
                   Maximum memory used (kb):      274320.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       228254
                          Major page faults:            0
                 Voluntary context switches:          944
